Entering Gaussian System, Link 0=g09 Input=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/DPP_Hbond/antianti/DPP_anti_anti.com Output=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/DPP_Hbond/antianti/DPP_anti_anti.log Initial command: /opt/Gaussian/g09/l1.exe "/tmp/Gau-33600.inp" -scrdir="/tmp/" Entering Link 1 = /opt/Gaussian/g09/l1.exe PID= 33601. 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. 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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 31-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 -1.65618 0.40384 -0.15494 C -0.30238 0.6132 0.1138 C 0.40786 -0.60804 -0.04933 N -1.80563 -0.94978 -0.46033 O -0.443 -2.8405 -0.62634 C -3.00595 -1.75925 -0.67305 C -3.48276 -2.52984 0.57703 H -2.74216 -2.48246 -1.45021 H -3.80631 -1.13301 -1.06945 C -4.64838 -3.44855 0.18294 H -5.51297 -2.86673 -0.16338 H -4.97632 -4.04931 1.03856 H -4.3628 -4.13826 -0.62002 C -3.86673 -1.61042 1.74297 H -2.64204 -3.16069 0.89148 H -4.72125 -0.9728 1.48456 H -3.03778 -0.95833 2.03848 H -4.14811 -2.20416 2.62049 C 0.65833 1.65011 0.41904 N 1.92871 0.98955 0.35666 C 1.77045 -0.37742 0.08993 O 0.55046 2.83595 0.73124 C 3.10331 1.70544 0.86473 C 3.60456 2.8411 -0.05395 H 2.81205 2.15055 1.8232 H 3.88943 0.97565 1.06762 C 4.72324 3.61073 0.66294 H 4.3842 4.00828 1.62674 H 5.06463 4.4562 0.05525 H 5.59312 2.96699 0.85152 C 4.05868 2.36512 -1.43953 H 2.75487 3.51927 -0.18742 H 4.99357 1.79157 -1.38522 H 4.24909 3.22392 -2.09342 H 3.30063 1.74078 -1.92495 C 2.85407 -1.32854 -0.02326 C 4.18894 -1.13355 -0.34549 S 2.54527 -3.04193 0.23377 C 4.19735 -3.43519 -0.06211 C 4.94864 -2.32933 -0.36902 H 4.60254 -0.16878 -0.60147 H 6.00485 -2.36655 -0.61184 C -2.68135 1.4227 -0.15863 C -4.02119 1.18086 0.11248 C -4.82068 2.35012 0.11032 H -4.39214 0.18375 0.32685 C -4.10413 3.48821 -0.15244 H -5.88877 2.34617 0.29718 S -2.42936 3.14918 -0.40946 H -4.45927 4.50831 -0.21639 C -0.54346 -1.63873 -0.41284 H 4.52091 -4.4667 -0.01238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,4) 1.3957 estimate D2E/DX2 ! ! R3 R(1,43) 1.4454 estimate D2E/DX2 ! ! R4 R(2,3) 1.4221 estimate D2E/DX2 ! ! R5 R(2,19) 1.4461 estimate D2E/DX2 ! ! R6 R(3,21) 1.389 estimate D2E/DX2 ! ! R7 R(3,51) 1.449 estimate D2E/DX2 ! ! R8 R(4,6) 1.4633 estimate D2E/DX2 ! ! R9 R(4,51) 1.4387 estimate D2E/DX2 ! ! R10 R(5,51) 1.2247 estimate D2E/DX2 ! ! R11 R(6,7) 1.544 estimate D2E/DX2 ! ! R12 R(6,8) 1.0939 estimate D2E/DX2 ! ! R13 R(6,9) 1.0908 estimate D2E/DX2 ! ! R14 R(7,10) 1.5356 estimate D2E/DX2 ! ! R15 R(7,14) 1.5337 estimate D2E/DX2 ! ! R16 R(7,15) 1.0971 estimate D2E/DX2 ! ! R17 R(10,11) 1.0982 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) 1.0971 estimate D2E/DX2 ! ! R21 R(14,17) 1.0953 estimate D2E/DX2 ! ! R22 R(14,18) 1.0962 estimate D2E/DX2 ! ! R23 R(19,20) 1.4332 estimate D2E/DX2 ! ! R24 R(19,22) 1.231 estimate D2E/DX2 ! ! R25 R(20,21) 1.4017 estimate D2E/DX2 ! ! R26 R(20,23) 1.4664 estimate D2E/DX2 ! ! R27 R(21,36) 1.4463 estimate D2E/DX2 ! ! R28 R(23,24) 1.5443 estimate D2E/DX2 ! ! R29 R(23,25) 1.0962 estimate D2E/DX2 ! ! R30 R(23,26) 1.0917 estimate D2E/DX2 ! ! R31 R(24,27) 1.5355 estimate D2E/DX2 ! ! R32 R(24,31) 1.5338 estimate D2E/DX2 ! ! R33 R(24,32) 1.0953 estimate D2E/DX2 ! ! R34 R(27,28) 1.0963 estimate D2E/DX2 ! ! R35 R(27,29) 1.0957 estimate D2E/DX2 ! ! R36 R(27,30) 1.0985 estimate D2E/DX2 ! ! R37 R(31,33) 1.0982 estimate D2E/DX2 ! ! R38 R(31,34) 1.0961 estimate D2E/DX2 ! ! R39 R(31,35) 1.0955 estimate D2E/DX2 ! ! R40 R(36,37) 1.387 estimate D2E/DX2 ! ! R41 R(36,38) 1.7599 estimate D2E/DX2 ! ! R42 R(37,40) 1.4169 estimate D2E/DX2 ! ! R43 R(37,41) 1.0805 estimate D2E/DX2 ! ! R44 R(38,39) 1.7238 estimate D2E/DX2 ! ! R45 R(39,40) 1.3717 estimate D2E/DX2 ! ! R46 R(39,52) 1.0822 estimate D2E/DX2 ! ! R47 R(40,42) 1.0844 estimate D2E/DX2 ! ! R48 R(43,44) 1.3882 estimate D2E/DX2 ! ! R49 R(43,49) 1.7627 estimate D2E/DX2 ! ! R50 R(44,45) 1.4165 estimate D2E/DX2 ! ! R51 R(44,46) 1.0853 estimate D2E/DX2 ! ! R52 R(45,47) 1.3703 estimate D2E/DX2 ! ! R53 R(45,48) 1.0843 estimate D2E/DX2 ! ! R54 R(47,49) 1.728 estimate D2E/DX2 ! ! R55 R(47,50) 1.082 estimate D2E/DX2 ! ! A1 A(2,1,4) 106.9431 estimate D2E/DX2 ! ! A2 A(2,1,43) 125.6348 estimate D2E/DX2 ! ! A3 A(4,1,43) 127.385 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4784 estimate D2E/DX2 ! ! A5 A(1,2,19) 142.411 estimate D2E/DX2 ! ! A6 A(3,2,19) 107.9488 estimate D2E/DX2 ! ! A7 A(2,3,21) 109.6243 estimate D2E/DX2 ! ! A8 A(2,3,51) 108.1634 estimate D2E/DX2 ! ! A9 A(21,3,51) 141.9385 estimate D2E/DX2 ! ! A10 A(1,4,6) 131.0075 estimate D2E/DX2 ! ! A11 A(1,4,51) 111.3012 estimate D2E/DX2 ! ! A12 A(6,4,51) 117.3556 estimate D2E/DX2 ! ! A13 A(4,6,7) 114.3126 estimate D2E/DX2 ! ! A14 A(4,6,8) 105.735 estimate D2E/DX2 ! ! A15 A(4,6,9) 109.7008 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.6463 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.7423 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.3564 estimate D2E/DX2 ! ! A19 A(6,7,10) 108.9794 estimate D2E/DX2 ! ! A20 A(6,7,14) 113.1806 estimate D2E/DX2 ! ! A21 A(6,7,15) 106.403 estimate D2E/DX2 ! ! A22 A(10,7,14) 111.3295 estimate D2E/DX2 ! ! A23 A(10,7,15) 108.1326 estimate D2E/DX2 ! ! A24 A(14,7,15) 108.582 estimate D2E/DX2 ! ! A25 A(7,10,11) 111.1972 estimate D2E/DX2 ! ! A26 A(7,10,12) 110.782 estimate D2E/DX2 ! ! A27 A(7,10,13) 111.5065 estimate D2E/DX2 ! ! A28 A(11,10,12) 107.5251 estimate D2E/DX2 ! ! A29 A(11,10,13) 107.903 estimate D2E/DX2 ! ! A30 A(12,10,13) 107.7555 estimate D2E/DX2 ! ! A31 A(7,14,16) 111.3679 estimate D2E/DX2 ! ! A32 A(7,14,17) 111.8722 estimate D2E/DX2 ! ! A33 A(7,14,18) 110.372 estimate D2E/DX2 ! ! A34 A(16,14,17) 107.8803 estimate D2E/DX2 ! ! A35 A(16,14,18) 107.6623 estimate D2E/DX2 ! ! A36 A(17,14,18) 107.5026 estimate D2E/DX2 ! ! A37 A(2,19,20) 104.4299 estimate D2E/DX2 ! ! A38 A(2,19,22) 133.3178 estimate D2E/DX2 ! ! A39 A(20,19,22) 122.1881 estimate D2E/DX2 ! ! A40 A(19,20,21) 110.9571 estimate D2E/DX2 ! ! A41 A(19,20,23) 118.0294 estimate D2E/DX2 ! ! A42 A(21,20,23) 129.2322 estimate D2E/DX2 ! ! A43 A(3,21,20) 106.9636 estimate D2E/DX2 ! ! A44 A(3,21,36) 128.1692 estimate D2E/DX2 ! ! A45 A(20,21,36) 124.8644 estimate D2E/DX2 ! ! A46 A(20,23,24) 114.3864 estimate D2E/DX2 ! ! A47 A(20,23,25) 106.7591 estimate D2E/DX2 ! ! A48 A(20,23,26) 108.3519 estimate D2E/DX2 ! ! A49 A(24,23,25) 107.9249 estimate D2E/DX2 ! ! A50 A(24,23,26) 111.619 estimate D2E/DX2 ! ! A51 A(25,23,26) 107.4745 estimate D2E/DX2 ! ! A52 A(23,24,27) 109.1067 estimate D2E/DX2 ! ! A53 A(23,24,31) 113.9078 estimate D2E/DX2 ! ! A54 A(23,24,32) 106.0221 estimate D2E/DX2 ! ! A55 A(27,24,31) 111.1986 estimate D2E/DX2 ! ! A56 A(27,24,32) 108.164 estimate D2E/DX2 ! ! A57 A(31,24,32) 108.1639 estimate D2E/DX2 ! ! A58 A(24,27,28) 111.5244 estimate D2E/DX2 ! ! A59 A(24,27,29) 110.7815 estimate D2E/DX2 ! ! A60 A(24,27,30) 111.3062 estimate D2E/DX2 ! ! A61 A(28,27,29) 107.7042 estimate D2E/DX2 ! ! A62 A(28,27,30) 107.8474 estimate D2E/DX2 ! ! A63 A(29,27,30) 107.4979 estimate D2E/DX2 ! ! A64 A(24,31,33) 111.682 estimate D2E/DX2 ! ! A65 A(24,31,34) 110.3168 estimate D2E/DX2 ! ! A66 A(24,31,35) 111.8564 estimate D2E/DX2 ! ! A67 A(33,31,34) 106.9081 estimate D2E/DX2 ! ! A68 A(33,31,35) 108.2613 estimate D2E/DX2 ! ! A69 A(34,31,35) 107.6021 estimate D2E/DX2 ! ! A70 A(21,36,37) 130.3027 estimate D2E/DX2 ! ! A71 A(21,36,38) 119.8265 estimate D2E/DX2 ! ! A72 A(37,36,38) 109.8573 estimate D2E/DX2 ! ! A73 A(36,37,40) 113.6555 estimate D2E/DX2 ! ! A74 A(36,37,41) 123.2984 estimate D2E/DX2 ! ! A75 A(40,37,41) 122.9837 estimate D2E/DX2 ! ! A76 A(36,38,39) 91.6546 estimate D2E/DX2 ! ! A77 A(38,39,40) 112.2964 estimate D2E/DX2 ! ! A78 A(38,39,52) 119.7415 estimate D2E/DX2 ! ! A79 A(40,39,52) 127.9492 estimate D2E/DX2 ! ! A80 A(37,40,39) 112.5199 estimate D2E/DX2 ! ! A81 A(37,40,42) 123.705 estimate D2E/DX2 ! ! A82 A(39,40,42) 123.7728 estimate D2E/DX2 ! ! A83 A(1,43,44) 124.1434 estimate D2E/DX2 ! ! A84 A(1,43,49) 126.1141 estimate D2E/DX2 ! ! A85 A(44,43,49) 109.657 estimate D2E/DX2 ! ! A86 A(43,44,45) 113.6191 estimate D2E/DX2 ! ! A87 A(43,44,46) 121.9059 estimate D2E/DX2 ! ! A88 A(45,44,46) 124.4586 estimate D2E/DX2 ! ! A89 A(44,45,47) 113.0005 estimate D2E/DX2 ! ! A90 A(44,45,48) 123.5535 estimate D2E/DX2 ! ! A91 A(47,45,48) 123.446 estimate D2E/DX2 ! ! A92 A(45,47,49) 111.8627 estimate D2E/DX2 ! ! A93 A(45,47,50) 128.5134 estimate D2E/DX2 ! ! A94 A(49,47,50) 119.6229 estimate D2E/DX2 ! ! A95 A(43,49,47) 91.8596 estimate D2E/DX2 ! ! A96 A(3,51,4) 104.1008 estimate D2E/DX2 ! ! A97 A(3,51,5) 133.4629 estimate D2E/DX2 ! ! A98 A(4,51,5) 122.4182 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 1.1676 estimate D2E/DX2 ! ! D2 D(4,1,2,19) 175.629 estimate D2E/DX2 ! ! D3 D(43,1,2,3) -176.7488 estimate D2E/DX2 ! ! D4 D(43,1,2,19) -2.2875 estimate D2E/DX2 ! ! D5 D(2,1,4,6) 172.2114 estimate D2E/DX2 ! ! D6 D(2,1,4,51) -0.8189 estimate D2E/DX2 ! ! D7 D(43,1,4,6) -9.9198 estimate D2E/DX2 ! ! D8 D(43,1,4,51) 177.0499 estimate D2E/DX2 ! ! D9 D(2,1,43,44) -152.6563 estimate D2E/DX2 ! ! D10 D(2,1,43,49) 23.63 estimate D2E/DX2 ! ! D11 D(4,1,43,44) 29.8524 estimate D2E/DX2 ! ! D12 D(4,1,43,49) -153.8613 estimate D2E/DX2 ! ! D13 D(1,2,3,21) 174.2658 estimate D2E/DX2 ! ! D14 D(1,2,3,51) -1.0904 estimate D2E/DX2 ! ! D15 D(19,2,3,21) -2.186 estimate D2E/DX2 ! ! D16 D(19,2,3,51) -177.5423 estimate D2E/DX2 ! ! D17 D(1,2,19,20) -171.745 estimate D2E/DX2 ! ! D18 D(1,2,19,22) 11.2287 estimate D2E/DX2 ! ! D19 D(3,2,19,20) 2.7663 estimate D2E/DX2 ! ! D20 D(3,2,19,22) -174.2599 estimate D2E/DX2 ! ! D21 D(2,3,21,20) 0.6322 estimate D2E/DX2 ! ! D22 D(2,3,21,36) -178.7836 estimate D2E/DX2 ! ! D23 D(51,3,21,20) 173.4644 estimate D2E/DX2 ! ! D24 D(51,3,21,36) -5.9514 estimate D2E/DX2 ! ! D25 D(2,3,51,4) 0.559 estimate D2E/DX2 ! ! D26 D(2,3,51,5) -177.8685 estimate D2E/DX2 ! ! D27 D(21,3,51,4) -172.3358 estimate D2E/DX2 ! ! D28 D(21,3,51,5) 9.2367 estimate D2E/DX2 ! ! D29 D(1,4,6,7) -95.8263 estimate D2E/DX2 ! ! D30 D(1,4,6,8) 144.7155 estimate D2E/DX2 ! ! D31 D(1,4,6,9) 29.2427 estimate D2E/DX2 ! ! D32 D(51,4,6,7) 76.8607 estimate D2E/DX2 ! ! D33 D(51,4,6,8) -42.5974 estimate D2E/DX2 ! ! D34 D(51,4,6,9) -158.0702 estimate D2E/DX2 ! ! D35 D(1,4,51,3) 0.1562 estimate D2E/DX2 ! ! D36 D(1,4,51,5) 178.8042 estimate D2E/DX2 ! ! D37 D(6,4,51,3) -173.9261 estimate D2E/DX2 ! ! D38 D(6,4,51,5) 4.7219 estimate D2E/DX2 ! ! D39 D(4,6,7,10) -173.9797 estimate D2E/DX2 ! ! D40 D(4,6,7,14) 61.57 estimate D2E/DX2 ! ! D41 D(4,6,7,15) -57.6002 estimate D2E/DX2 ! ! D42 D(8,6,7,10) -56.1715 estimate D2E/DX2 ! ! D43 D(8,6,7,14) 179.3782 estimate D2E/DX2 ! ! D44 D(8,6,7,15) 60.208 estimate D2E/DX2 ! ! D45 D(9,6,7,10) 61.5034 estimate D2E/DX2 ! ! D46 D(9,6,7,14) -62.9469 estimate D2E/DX2 ! ! D47 D(9,6,7,15) 177.883 estimate D2E/DX2 ! ! D48 D(6,7,10,11) -63.4397 estimate D2E/DX2 ! ! D49 D(6,7,10,12) 177.0466 estimate D2E/DX2 ! ! D50 D(6,7,10,13) 57.0381 estimate D2E/DX2 ! ! D51 D(14,7,10,11) 62.0928 estimate D2E/DX2 ! ! D52 D(14,7,10,12) -57.4209 estimate D2E/DX2 ! ! D53 D(14,7,10,13) -177.4294 estimate D2E/DX2 ! ! D54 D(15,7,10,11) -178.7083 estimate D2E/DX2 ! ! D55 D(15,7,10,12) 61.7781 estimate D2E/DX2 ! ! D56 D(15,7,10,13) -58.2304 estimate D2E/DX2 ! ! D57 D(6,7,14,16) 63.3739 estimate D2E/DX2 ! ! D58 D(6,7,14,17) -57.445 estimate D2E/DX2 ! ! D59 D(6,7,14,18) -177.0995 estimate D2E/DX2 ! ! D60 D(10,7,14,16) -59.788 estimate D2E/DX2 ! ! D61 D(10,7,14,17) 179.393 estimate D2E/DX2 ! ! D62 D(10,7,14,18) 59.7385 estimate D2E/DX2 ! ! D63 D(15,7,14,16) -178.7187 estimate D2E/DX2 ! ! D64 D(15,7,14,17) 60.4623 estimate D2E/DX2 ! ! D65 D(15,7,14,18) -59.1922 estimate D2E/DX2 ! ! D66 D(2,19,20,21) -2.4656 estimate D2E/DX2 ! ! D67 D(2,19,20,23) -168.6722 estimate D2E/DX2 ! ! D68 D(22,19,20,21) 174.9782 estimate D2E/DX2 ! ! D69 D(22,19,20,23) 8.7715 estimate D2E/DX2 ! ! D70 D(19,20,21,3) 1.1973 estimate D2E/DX2 ! ! D71 D(19,20,21,36) -179.3624 estimate D2E/DX2 ! ! D72 D(23,20,21,3) 165.4318 estimate D2E/DX2 ! ! D73 D(23,20,21,36) -15.1279 estimate D2E/DX2 ! ! D74 D(19,20,23,24) -74.1655 estimate D2E/DX2 ! ! D75 D(19,20,23,25) 45.1373 estimate D2E/DX2 ! ! D76 D(19,20,23,26) 160.6239 estimate D2E/DX2 ! ! D77 D(21,20,23,24) 122.5393 estimate D2E/DX2 ! ! D78 D(21,20,23,25) -118.1578 estimate D2E/DX2 ! ! D79 D(21,20,23,26) -2.6712 estimate D2E/DX2 ! ! D80 D(3,21,36,37) 155.2418 estimate D2E/DX2 ! ! D81 D(3,21,36,38) -23.28 estimate D2E/DX2 ! ! D82 D(20,21,36,37) -24.0772 estimate D2E/DX2 ! ! D83 D(20,21,36,38) 157.401 estimate D2E/DX2 ! ! D84 D(20,23,24,27) 173.3925 estimate D2E/DX2 ! ! D85 D(20,23,24,31) -61.7062 estimate D2E/DX2 ! ! D86 D(20,23,24,32) 57.1147 estimate D2E/DX2 ! ! D87 D(25,23,24,27) 54.7471 estimate D2E/DX2 ! ! D88 D(25,23,24,31) 179.6484 estimate D2E/DX2 ! ! D89 D(25,23,24,32) -61.5307 estimate D2E/DX2 ! ! D90 D(26,23,24,27) -63.1365 estimate D2E/DX2 ! ! D91 D(26,23,24,31) 61.7647 estimate D2E/DX2 ! ! D92 D(26,23,24,32) -179.4143 estimate D2E/DX2 ! ! D93 D(23,24,27,28) -57.1533 estimate D2E/DX2 ! ! D94 D(23,24,27,29) -177.1085 estimate D2E/DX2 ! ! D95 D(23,24,27,30) 63.3408 estimate D2E/DX2 ! ! D96 D(31,24,27,28) 176.3786 estimate D2E/DX2 ! ! D97 D(31,24,27,29) 56.4234 estimate D2E/DX2 ! ! D98 D(31,24,27,30) -63.1273 estimate D2E/DX2 ! ! D99 D(32,24,27,28) 57.7491 estimate D2E/DX2 ! ! D100 D(32,24,27,29) -62.2061 estimate D2E/DX2 ! ! D101 D(32,24,27,30) 178.2432 estimate D2E/DX2 ! ! D102 D(23,24,31,33) -70.2614 estimate D2E/DX2 ! ! D103 D(23,24,31,34) 170.9913 estimate D2E/DX2 ! ! D104 D(23,24,31,35) 51.2589 estimate D2E/DX2 ! ! D105 D(27,24,31,33) 53.5161 estimate D2E/DX2 ! ! D106 D(27,24,31,34) -65.2312 estimate D2E/DX2 ! ! D107 D(27,24,31,35) 175.0364 estimate D2E/DX2 ! ! D108 D(32,24,31,33) 172.1457 estimate D2E/DX2 ! ! D109 D(32,24,31,34) 53.3984 estimate D2E/DX2 ! ! D110 D(32,24,31,35) -66.334 estimate D2E/DX2 ! ! D111 D(21,36,37,40) -179.3616 estimate D2E/DX2 ! ! D112 D(21,36,37,41) -2.1598 estimate D2E/DX2 ! ! D113 D(38,36,37,40) -0.725 estimate D2E/DX2 ! ! D114 D(38,36,37,41) 176.4767 estimate D2E/DX2 ! ! D115 D(21,36,38,39) 179.8831 estimate D2E/DX2 ! ! D116 D(37,36,38,39) 1.0816 estimate D2E/DX2 ! ! D117 D(36,37,40,39) -0.162 estimate D2E/DX2 ! ! D118 D(36,37,40,42) 179.3058 estimate D2E/DX2 ! ! D119 D(41,37,40,39) -177.3737 estimate D2E/DX2 ! ! D120 D(41,37,40,42) 2.0941 estimate D2E/DX2 ! ! D121 D(36,38,39,40) -1.2019 estimate D2E/DX2 ! ! D122 D(36,38,39,52) -179.9952 estimate D2E/DX2 ! ! D123 D(38,39,40,37) 1.0045 estimate D2E/DX2 ! ! D124 D(38,39,40,42) -178.4629 estimate D2E/DX2 ! ! D125 D(52,39,40,37) 179.6759 estimate D2E/DX2 ! ! D126 D(52,39,40,42) 0.2085 estimate D2E/DX2 ! ! D127 D(1,43,44,45) 177.1503 estimate D2E/DX2 ! ! D128 D(1,43,44,46) -1.4387 estimate D2E/DX2 ! ! D129 D(49,43,44,45) 0.3354 estimate D2E/DX2 ! ! D130 D(49,43,44,46) -178.2535 estimate D2E/DX2 ! ! D131 D(1,43,49,47) -176.9187 estimate D2E/DX2 ! ! D132 D(44,43,49,47) -0.182 estimate D2E/DX2 ! ! D133 D(43,44,45,47) -0.3608 estimate D2E/DX2 ! ! D134 D(43,44,45,48) 179.6478 estimate D2E/DX2 ! ! D135 D(46,44,45,47) 178.1864 estimate D2E/DX2 ! ! D136 D(46,44,45,48) -1.805 estimate D2E/DX2 ! ! D137 D(44,45,47,49) 0.2108 estimate D2E/DX2 ! ! D138 D(44,45,47,50) 179.8432 estimate D2E/DX2 ! ! D139 D(48,45,47,49) -179.7978 estimate D2E/DX2 ! ! D140 D(48,45,47,50) -0.1655 estimate D2E/DX2 ! ! D141 D(45,47,49,43) -0.0163 estimate D2E/DX2 ! ! D142 D(50,47,49,43) -179.6853 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 -1.716996 0.320116 -0.225679 2 6 0 -0.372985 0.545902 0.076775 3 6 0 0.357622 -0.664418 -0.077523 4 7 0 -1.840548 -1.033214 -0.543660 5 8 0 -0.448557 -2.904078 -0.689721 6 6 0 -3.024251 -1.857355 -0.790472 7 6 0 -3.520109 -2.643125 0.442628 8 1 0 -2.732116 -2.571430 -1.565948 9 1 0 -3.823450 -1.239240 -1.201692 10 6 0 -4.663297 -3.574746 0.014588 11 1 0 -5.527278 -3.002269 -0.348403 12 1 0 -5.003265 -4.185915 0.858060 13 1 0 -4.349225 -4.254839 -0.785927 14 6 0 -3.944323 -1.737235 1.605205 15 1 0 -2.678550 -3.264729 0.772857 16 1 0 -4.801106 -1.109451 1.330710 17 1 0 -3.131682 -1.076076 1.924840 18 1 0 -4.238379 -2.340910 2.471728 19 6 0 0.565860 1.593555 0.411877 20 7 0 1.846312 0.950727 0.375474 21 6 0 1.713211 -0.416344 0.095846 22 8 0 0.434328 2.775597 0.729379 23 6 0 2.998538 1.678859 0.916303 24 6 0 3.505921 2.827664 0.017541 25 1 0 2.678437 2.113219 1.870506 26 1 0 3.789535 0.958379 1.133036 27 6 0 4.596536 3.607303 0.766151 28 1 0 4.229200 3.993420 1.724214 29 1 0 4.940682 4.461587 0.172505 30 1 0 5.470416 2.974092 0.971159 31 6 0 3.999415 2.367658 -1.359941 32 1 0 2.650429 3.495175 -0.131660 33 1 0 4.940530 1.806452 -1.287132 34 1 0 4.193561 3.233541 -2.003302 35 1 0 3.261791 1.736543 -1.867552 36 6 0 2.812163 -1.351879 0.002232 37 6 0 4.151530 -1.136553 -0.286654 38 16 0 2.520850 -3.071062 0.240263 39 6 0 4.184754 -3.439805 -0.018630 40 6 0 4.927904 -2.321738 -0.300039 41 1 0 4.557850 -0.164483 -0.526167 42 1 0 5.990009 -2.342929 -0.517761 43 6 0 -2.755668 1.324992 -0.247051 44 6 0 -4.098148 1.063117 -0.009713 45 6 0 -4.913319 2.221422 -0.023145 46 1 0 -4.460388 0.059587 0.189007 47 6 0 -4.206382 3.370946 -0.261018 48 1 0 -5.985402 2.201691 0.138080 49 16 0 -2.521473 3.056460 -0.480166 50 1 0 -4.573857 4.386568 -0.326593 51 6 0 -0.570548 -1.705323 -0.470611 52 1 0 4.521144 -4.467167 0.031887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2058443 0.1195884 0.0793743 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 2969.4225012683 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= 4.02D-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) = -1909.11511111 A.U. after 17 cycles NFock= 17 Conv=0.48D-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 -- -88.91571 -88.91393 -19.12071 -19.11700 -14.38186 Alpha occ. eigenvalues -- -14.37919 -10.28785 -10.28544 -10.26245 -10.26217 Alpha occ. eigenvalues -- -10.23578 -10.23485 -10.22457 -10.22385 -10.22339 Alpha occ. eigenvalues -- -10.22149 -10.20509 -10.20136 -10.20127 -10.20045 Alpha occ. eigenvalues -- -10.19427 -10.18824 -10.18217 -10.18106 -10.17900 Alpha occ. eigenvalues -- -10.17864 -10.17518 -10.17505 -7.97571 -7.97430 Alpha occ. eigenvalues -- -5.93994 -5.93843 -5.93602 -5.93454 -5.93269 Alpha occ. eigenvalues -- -5.93137 -1.03834 -1.03098 -0.96673 -0.95664 Alpha occ. eigenvalues -- -0.88667 -0.88559 -0.83867 -0.81127 -0.78404 Alpha occ. eigenvalues -- -0.77415 -0.76110 -0.74294 -0.74158 -0.72509 Alpha occ. eigenvalues -- -0.69753 -0.68958 -0.68459 -0.67537 -0.66452 Alpha occ. eigenvalues -- -0.60561 -0.59908 -0.57981 -0.57080 -0.56757 Alpha occ. eigenvalues -- -0.56665 -0.55975 -0.55061 -0.52743 -0.52266 Alpha occ. eigenvalues -- -0.49484 -0.48521 -0.47324 -0.46568 -0.46137 Alpha occ. eigenvalues -- -0.45961 -0.44908 -0.44583 -0.43530 -0.42605 Alpha occ. eigenvalues -- -0.42015 -0.41753 -0.41335 -0.40917 -0.40714 Alpha occ. eigenvalues -- -0.40364 -0.40267 -0.39857 -0.39464 -0.39214 Alpha occ. eigenvalues -- -0.38494 -0.38063 -0.37924 -0.37815 -0.37523 Alpha occ. eigenvalues -- -0.36574 -0.35193 -0.34854 -0.34675 -0.34365 Alpha occ. eigenvalues -- -0.34050 -0.33701 -0.33089 -0.32679 -0.31955 Alpha occ. eigenvalues -- -0.31796 -0.26657 -0.25982 -0.25374 -0.24945 Alpha occ. eigenvalues -- -0.24868 -0.24305 -0.24091 -0.18253 Alpha virt. eigenvalues -- -0.08911 -0.03450 -0.00028 0.01904 0.02915 Alpha virt. eigenvalues -- 0.03082 0.05579 0.06150 0.08075 0.08190 Alpha virt. eigenvalues -- 0.08537 0.09909 0.10569 0.10791 0.11980 Alpha virt. eigenvalues -- 0.12162 0.12629 0.13508 0.14135 0.14411 Alpha virt. eigenvalues -- 0.14793 0.14974 0.15047 0.15346 0.15581 Alpha virt. eigenvalues -- 0.16395 0.16544 0.17178 0.17285 0.17590 Alpha virt. eigenvalues -- 0.18031 0.18108 0.18998 0.19830 0.20677 Alpha virt. eigenvalues -- 0.20762 0.21092 0.21380 0.21965 0.22220 Alpha virt. eigenvalues -- 0.22971 0.23111 0.23638 0.25274 0.25419 Alpha virt. eigenvalues -- 0.26023 0.26819 0.27237 0.27800 0.28713 Alpha virt. eigenvalues -- 0.29232 0.29894 0.30365 0.31411 0.32144 Alpha virt. eigenvalues -- 0.33798 0.34595 0.34953 0.36610 0.36779 Alpha virt. eigenvalues -- 0.38107 0.38463 0.41577 0.41669 0.42750 Alpha virt. eigenvalues -- 0.43698 0.44841 0.45821 0.46732 0.47070 Alpha virt. eigenvalues -- 0.49078 0.49227 0.49595 0.49846 0.50163 Alpha virt. eigenvalues -- 0.50547 0.51400 0.52607 0.53444 0.53970 Alpha virt. eigenvalues -- 0.54463 0.54748 0.54868 0.55616 0.56218 Alpha virt. eigenvalues -- 0.57080 0.57300 0.58066 0.58921 0.59440 Alpha virt. eigenvalues -- 0.59969 0.60069 0.60893 0.61323 0.61455 Alpha virt. eigenvalues -- 0.62307 0.63601 0.64208 0.64329 0.64858 Alpha virt. eigenvalues -- 0.65131 0.66805 0.67064 0.67784 0.69167 Alpha virt. eigenvalues -- 0.69747 0.70100 0.70662 0.70759 0.71981 Alpha virt. eigenvalues -- 0.72135 0.72397 0.72998 0.73731 0.74547 Alpha virt. eigenvalues -- 0.75614 0.77146 0.78060 0.78803 0.79399 Alpha virt. eigenvalues -- 0.80128 0.80450 0.81260 0.82106 0.82216 Alpha virt. eigenvalues -- 0.83270 0.83722 0.84084 0.84471 0.85191 Alpha virt. eigenvalues -- 0.85575 0.85749 0.86432 0.86603 0.87185 Alpha virt. eigenvalues -- 0.87711 0.88001 0.88806 0.89264 0.89760 Alpha virt. eigenvalues -- 0.90396 0.90894 0.91061 0.91292 0.92401 Alpha virt. eigenvalues -- 0.92873 0.93252 0.93544 0.93869 0.94570 Alpha virt. eigenvalues -- 0.95611 0.95808 0.96418 0.96997 0.97377 Alpha virt. eigenvalues -- 0.97719 0.98214 0.98886 0.99894 0.99934 Alpha virt. eigenvalues -- 1.00539 1.01010 1.01943 1.02142 1.02822 Alpha virt. eigenvalues -- 1.03588 1.03746 1.05376 1.05727 1.07321 Alpha virt. eigenvalues -- 1.08866 1.09232 1.09869 1.10673 1.11362 Alpha virt. eigenvalues -- 1.11587 1.12590 1.13927 1.15908 1.16650 Alpha virt. eigenvalues -- 1.17919 1.18951 1.22048 1.23134 1.23854 Alpha virt. eigenvalues -- 1.24168 1.26144 1.27062 1.27930 1.30537 Alpha virt. eigenvalues -- 1.32700 1.33136 1.34042 1.34835 1.35292 Alpha virt. eigenvalues -- 1.36352 1.38038 1.39331 1.40038 1.41105 Alpha virt. eigenvalues -- 1.41654 1.42753 1.44543 1.44673 1.45801 Alpha virt. eigenvalues -- 1.46460 1.48643 1.49464 1.50357 1.52308 Alpha virt. eigenvalues -- 1.52499 1.53576 1.55312 1.56525 1.57030 Alpha virt. eigenvalues -- 1.59736 1.61771 1.64378 1.64728 1.66887 Alpha virt. eigenvalues -- 1.68350 1.69204 1.71527 1.73504 1.74424 Alpha virt. eigenvalues -- 1.75089 1.76705 1.77211 1.77659 1.78322 Alpha virt. eigenvalues -- 1.78896 1.80404 1.81383 1.81672 1.81930 Alpha virt. eigenvalues -- 1.82673 1.83821 1.85668 1.85986 1.86486 Alpha virt. eigenvalues -- 1.87396 1.88728 1.90434 1.90894 1.91237 Alpha virt. eigenvalues -- 1.91700 1.92883 1.93859 1.95103 1.95872 Alpha virt. eigenvalues -- 1.96637 1.97370 1.97932 1.99383 2.00028 Alpha virt. eigenvalues -- 2.00854 2.01000 2.01658 2.02548 2.03503 Alpha virt. eigenvalues -- 2.04628 2.06342 2.07003 2.09051 2.09983 Alpha virt. eigenvalues -- 2.10267 2.11196 2.11816 2.12757 2.15651 Alpha virt. eigenvalues -- 2.16267 2.17600 2.18008 2.19385 2.21401 Alpha virt. eigenvalues -- 2.22451 2.23056 2.23753 2.24299 2.24594 Alpha virt. eigenvalues -- 2.24799 2.25335 2.25977 2.26294 2.27524 Alpha virt. eigenvalues -- 2.27882 2.29591 2.30779 2.31722 2.33020 Alpha virt. eigenvalues -- 2.33333 2.34129 2.36795 2.38480 2.39101 Alpha virt. eigenvalues -- 2.41434 2.41678 2.43672 2.45040 2.46757 Alpha virt. eigenvalues -- 2.47426 2.49192 2.49882 2.50624 2.52023 Alpha virt. eigenvalues -- 2.54315 2.54702 2.55457 2.56812 2.58626 Alpha virt. eigenvalues -- 2.62899 2.63832 2.64118 2.65411 2.68189 Alpha virt. eigenvalues -- 2.69502 2.70926 2.72226 2.73278 2.74305 Alpha virt. eigenvalues -- 2.76577 2.77569 2.78562 2.79105 2.81719 Alpha virt. eigenvalues -- 2.87008 2.88139 2.93859 2.94588 2.97103 Alpha virt. eigenvalues -- 2.97668 2.99700 3.06757 3.10007 3.10351 Alpha virt. eigenvalues -- 3.23458 3.24650 3.31171 3.43823 3.93773 Alpha virt. eigenvalues -- 3.95032 4.05277 4.06631 4.08939 4.09895 Alpha virt. eigenvalues -- 4.11060 4.11260 4.12658 4.13814 4.20508 Alpha virt. eigenvalues -- 4.21564 4.23370 4.28888 4.29405 4.30148 Alpha virt. eigenvalues -- 4.30846 4.39958 4.40777 4.43044 4.45184 Alpha virt. eigenvalues -- 4.53170 4.59442 4.62267 4.64861 4.69039 Alpha virt. eigenvalues -- 4.85390 4.95575 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.341781 2 C -0.072841 3 C -0.081021 4 N -0.590473 5 O -0.525523 6 C -0.151486 7 C -0.086601 8 H 0.178635 9 H 0.156782 10 C -0.448452 11 H 0.135643 12 H 0.149116 13 H 0.152986 14 C -0.460142 15 H 0.162395 16 H 0.151646 17 H 0.163911 18 H 0.146875 19 C 0.552631 20 N -0.586942 21 C 0.347954 22 O -0.531991 23 C -0.143585 24 C -0.086272 25 H 0.168266 26 H 0.152078 27 C -0.450166 28 H 0.150091 29 H 0.147803 30 H 0.134397 31 C -0.455686 32 H 0.172900 33 H 0.138502 34 H 0.148046 35 H 0.155906 36 C -0.210104 37 C -0.109028 38 S 0.340671 39 C -0.342766 40 C -0.109749 41 H 0.157203 42 H 0.146890 43 C -0.196376 44 C -0.092199 45 C -0.109091 46 H 0.127063 47 C -0.343801 48 H 0.144143 49 S 0.337098 50 H 0.181453 51 C 0.562330 52 H 0.179099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.341781 2 C -0.072841 3 C -0.081021 4 N -0.590473 5 O -0.525523 6 C 0.183931 7 C 0.075794 10 C -0.010707 14 C 0.002290 19 C 0.552631 20 N -0.586942 21 C 0.347954 22 O -0.531991 23 C 0.176759 24 C 0.086628 27 C -0.017875 31 C -0.013232 36 C -0.210104 37 C 0.048175 38 S 0.340671 39 C -0.163666 40 C 0.037141 43 C -0.196376 44 C 0.034864 45 C 0.035052 47 C -0.162349 49 S 0.337098 51 C 0.562330 Electronic spatial extent (au): = 13259.3587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2162 Y= -0.2197 Z= 0.0137 Tot= 0.3086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.3830 YY= -178.6823 ZZ= -181.8815 XY= -5.8534 XZ= -0.3813 YZ= -5.3306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.5992 YY= -11.7000 ZZ= -14.8992 XY= -5.8534 XZ= -0.3813 YZ= -5.3306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4264 YYY= 2.3156 ZZZ= 3.9515 XYY= -0.4772 XXY= -4.8275 XXZ= -4.0818 XZZ= -0.2461 YZZ= -1.4069 YYZ= -2.8293 XYZ= 4.1607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10362.8953 YYYY= -5921.0170 ZZZZ= -649.3607 XXXY= -322.7438 XXXZ= -66.4828 YYYX= -305.7114 YYYZ= -83.8511 ZZZX= 10.3668 ZZZY= 18.6218 XXYY= -2504.9745 XXZZ= -2062.8273 YYZZ= -1163.5402 XXYZ= 7.7356 YYXZ= 0.3546 ZZXY= 66.1063 N-N= 2.969422501268D+03 E-N=-1.041413585647D+04 KE= 1.895899241200D+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 0.019297013 0.013875456 0.001601636 2 6 -0.003391074 -0.004048579 -0.006078907 3 6 0.000342108 -0.000805789 -0.001023228 4 7 -0.004652162 -0.001473743 0.002526291 5 8 -0.000304923 -0.000910766 -0.000324066 6 6 0.000560107 0.000494948 -0.002301601 7 6 0.000127298 -0.000875823 -0.000701477 8 1 0.000091740 -0.000336320 0.000552850 9 1 0.000973855 0.001694450 -0.001687040 10 6 0.000152945 -0.000162227 0.000427368 11 1 -0.000191368 -0.000037086 -0.000170577 12 1 -0.000098932 -0.000032253 -0.000036633 13 1 -0.000036709 0.000174501 0.000070997 14 6 0.000264317 -0.004466443 0.003059866 15 1 -0.000125153 0.000284896 0.000284202 16 1 -0.000598630 -0.005823883 0.005463113 17 1 -0.000517690 0.000309064 -0.000027823 18 1 -0.000104902 -0.000129389 -0.000164556 19 6 -0.001252904 0.009292431 0.003722970 20 7 0.002158019 -0.002178146 0.000361190 21 6 -0.000012331 0.000734781 0.000418294 22 8 -0.000359708 -0.005864651 -0.003373964 23 6 -0.000188602 -0.000098352 0.000018550 24 6 -0.000029505 0.000092484 -0.000055194 25 1 -0.000101969 0.000050308 -0.000074543 26 1 0.000047442 0.000025004 0.000009108 27 6 -0.000014894 -0.000014346 -0.000002482 28 1 -0.000029345 -0.000013231 -0.000030268 29 1 -0.000006503 0.000006767 -0.000008133 30 1 0.000045494 -0.000008441 0.000006181 31 6 0.000014793 0.000043067 0.000055018 32 1 -0.000031816 -0.000070202 0.000066350 33 1 0.000043205 -0.000025510 0.000004158 34 1 0.000006940 -0.000011970 -0.000020251 35 1 -0.000017029 -0.000000120 -0.000003271 36 6 0.000107891 -0.000156897 0.000060620 37 6 0.000025935 -0.000020713 0.000001429 38 16 -0.000014991 0.000001720 -0.000145165 39 6 -0.000108353 0.000022920 0.000062307 40 6 0.000004554 0.000082827 -0.000088508 41 1 -0.000008112 -0.000013032 0.000033521 42 1 -0.000007078 0.000000308 -0.000003709 43 6 -0.015773817 -0.009804755 0.003109869 44 6 -0.001383962 0.004021019 -0.005320232 45 6 -0.004246459 -0.000649773 0.000891678 46 1 0.000142973 0.012888496 -0.003605911 47 6 0.002698913 -0.003524191 -0.002085279 48 1 -0.000275811 0.000338847 0.000758431 49 16 0.005776209 -0.003983232 0.002551086 50 1 -0.000057589 -0.000132727 -0.000098771 51 6 0.001047155 0.001234614 0.001249963 52 1 0.000013414 0.000003682 0.000064540 ------------------------------------------------------------------- Cartesian Forces: Max 0.019297013 RMS 0.003218856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035856462 RMS 0.004760018 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 0.00295 0.00297 0.00319 Eigenvalues --- 0.00320 0.00814 0.00854 0.01259 0.01328 Eigenvalues --- 0.01339 0.01389 0.01477 0.01482 0.01489 Eigenvalues --- 0.01554 0.01560 0.01586 0.01650 0.01686 Eigenvalues --- 0.01706 0.01767 0.01821 0.01839 0.02018 Eigenvalues --- 0.02023 0.02041 0.02100 0.02109 0.02116 Eigenvalues --- 0.02116 0.02252 0.02261 0.03328 0.03405 Eigenvalues --- 0.03900 0.03909 0.04551 0.04569 0.05008 Eigenvalues --- 0.05028 0.05323 0.05324 0.05344 0.05372 Eigenvalues --- 0.05393 0.05401 0.05484 0.05490 0.05537 Eigenvalues --- 0.05550 0.09734 0.09737 0.13039 0.13043 Eigenvalues --- 0.15976 0.15994 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16499 0.16574 Eigenvalues --- 0.17218 0.17382 0.22006 0.22010 0.22127 Eigenvalues --- 0.22129 0.23741 0.23768 0.23775 0.24390 Eigenvalues --- 0.24742 0.24767 0.24935 0.24945 0.24953 Eigenvalues --- 0.24971 0.24975 0.24987 0.24993 0.24998 Eigenvalues --- 0.28139 0.28170 0.28790 0.28914 0.28923 Eigenvalues --- 0.29028 0.29074 0.29086 0.31906 0.32301 Eigenvalues --- 0.33851 0.33886 0.33887 0.34003 0.34009 Eigenvalues --- 0.34089 0.34093 0.34101 0.34107 0.34121 Eigenvalues --- 0.34157 0.34163 0.34188 0.34206 0.34207 Eigenvalues --- 0.34366 0.34620 0.34718 0.35213 0.35367 Eigenvalues --- 0.35468 0.35478 0.35728 0.35748 0.35939 Eigenvalues --- 0.36176 0.36505 0.36553 0.37165 0.38616 Eigenvalues --- 0.38738 0.38859 0.40633 0.41623 0.41675 Eigenvalues --- 0.43857 0.44423 0.45290 0.45413 0.45420 Eigenvalues --- 0.46098 0.49297 0.49466 0.90676 0.93328 RFO step: Lambda=-4.12299648D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.24812480 RMS(Int)= 0.01749462 Iteration 2 RMS(Cart)= 0.09979785 RMS(Int)= 0.00237486 Iteration 3 RMS(Cart)= 0.00505455 RMS(Int)= 0.00061512 Iteration 4 RMS(Cart)= 0.00001394 RMS(Int)= 0.00061510 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63806 -0.00311 0.00000 -0.00604 -0.00585 2.63221 R2 2.63742 0.01182 0.00000 0.02460 0.02468 2.66210 R3 2.73134 0.00872 0.00000 0.02029 0.02029 2.75163 R4 2.68745 -0.00146 0.00000 -0.00447 -0.00448 2.68297 R5 2.73280 0.00148 0.00000 0.00372 0.00371 2.73651 R6 2.62476 0.00040 0.00000 0.00046 0.00046 2.62522 R7 2.73815 -0.00296 0.00000 -0.00797 -0.00815 2.73000 R8 2.76526 0.00383 0.00000 0.00941 0.00941 2.77467 R9 2.71882 0.00159 0.00000 0.00434 0.00425 2.72307 R10 2.31436 0.00092 0.00000 0.00095 0.00095 2.31531 R11 2.91768 0.01235 0.00000 0.03826 0.03826 2.95594 R12 2.06716 -0.00015 0.00000 -0.00039 -0.00039 2.06678 R13 2.06135 0.00087 0.00000 0.00225 0.00225 2.06360 R14 2.90183 0.00009 0.00000 0.00028 0.00028 2.90212 R15 2.89824 0.00051 0.00000 0.00152 0.00152 2.89976 R16 2.07325 -0.00018 0.00000 -0.00047 -0.00047 2.07278 R17 2.07522 0.00019 0.00000 0.00049 0.00049 2.07571 R18 2.07056 0.00002 0.00000 0.00004 0.00004 2.07061 R19 2.07181 -0.00017 0.00000 -0.00044 -0.00044 2.07136 R20 2.07314 -0.00421 0.00000 -0.01103 -0.01103 2.06211 R21 2.06982 -0.00022 0.00000 -0.00056 -0.00056 2.06925 R22 2.07160 -0.00003 0.00000 -0.00009 -0.00009 2.07152 R23 2.70839 0.00201 0.00000 0.00482 0.00483 2.71321 R24 2.32623 -0.00647 0.00000 -0.00683 -0.00683 2.31940 R25 2.64885 -0.00066 0.00000 -0.00139 -0.00138 2.64746 R26 2.77107 -0.00023 0.00000 -0.00056 -0.00056 2.77051 R27 2.73305 0.00006 0.00000 0.00015 0.00015 2.73319 R28 2.91837 -0.00002 0.00000 -0.00007 -0.00007 2.91830 R29 2.07150 -0.00002 0.00000 -0.00005 -0.00005 2.07145 R30 2.06296 0.00002 0.00000 0.00005 0.00005 2.06301 R31 2.90163 -0.00003 0.00000 -0.00009 -0.00009 2.90154 R32 2.89850 -0.00003 0.00000 -0.00008 -0.00008 2.89842 R33 2.06983 -0.00003 0.00000 -0.00007 -0.00007 2.06976 R34 2.07174 -0.00002 0.00000 -0.00005 -0.00005 2.07168 R35 2.07065 0.00001 0.00000 0.00002 0.00002 2.07067 R36 2.07582 0.00004 0.00000 0.00011 0.00011 2.07593 R37 2.07522 0.00005 0.00000 0.00013 0.00013 2.07535 R38 2.07126 0.00000 0.00000 0.00001 0.00001 2.07127 R39 2.07015 0.00001 0.00000 0.00003 0.00003 2.07018 R40 2.62102 -0.00003 0.00000 -0.00006 -0.00006 2.62096 R41 3.32566 -0.00005 0.00000 -0.00016 -0.00016 3.32550 R42 2.67755 -0.00008 0.00000 -0.00017 -0.00017 2.67738 R43 2.04176 -0.00002 0.00000 -0.00005 -0.00005 2.04171 R44 3.25756 -0.00006 0.00000 -0.00016 -0.00016 3.25739 R45 2.59212 0.00006 0.00000 0.00011 0.00011 2.59223 R46 2.04509 0.00000 0.00000 0.00001 0.00001 2.04509 R47 2.04921 -0.00001 0.00000 -0.00001 -0.00001 2.04920 R48 2.62336 0.00103 0.00000 0.00204 0.00209 2.62545 R49 3.33105 -0.00348 0.00000 -0.01038 -0.01035 3.32070 R50 2.67672 -0.00064 0.00000 -0.00133 -0.00134 2.67538 R51 2.05084 -0.01260 0.00000 -0.03191 -0.03191 2.01892 R52 2.58951 -0.00211 0.00000 -0.00387 -0.00391 2.58560 R53 2.04906 0.00040 0.00000 0.00101 0.00101 2.05008 R54 3.26537 -0.00226 0.00000 -0.00619 -0.00622 3.25915 R55 2.04477 -0.00010 0.00000 -0.00025 -0.00025 2.04452 A1 1.86651 -0.00292 0.00000 -0.00857 -0.00937 1.85714 A2 2.19274 -0.01277 0.00000 -0.04589 -0.04679 2.14596 A3 2.22329 0.01552 0.00000 0.05149 0.04977 2.27306 A4 1.91076 0.00445 0.00000 0.01343 0.01352 1.92428 A5 2.48554 -0.00434 0.00000 -0.01474 -0.01504 2.47051 A6 1.88406 -0.00023 0.00000 -0.00076 -0.00092 1.88314 A7 1.91330 0.00079 0.00000 0.00317 0.00316 1.91646 A8 1.88781 -0.00084 0.00000 -0.00560 -0.00582 1.88198 A9 2.47729 0.00000 0.00000 0.00179 0.00203 2.47932 A10 2.28651 0.02189 0.00000 0.07504 0.07509 2.36160 A11 1.94257 -0.00361 0.00000 -0.00904 -0.00925 1.93332 A12 2.04824 -0.01812 0.00000 -0.06361 -0.06366 1.98458 A13 1.99513 0.00789 0.00000 0.03302 0.03023 2.02536 A14 1.84542 -0.00158 0.00000 -0.03309 -0.03349 1.81194 A15 1.91464 -0.00505 0.00000 0.00420 -0.00008 1.91456 A16 1.89624 -0.01178 0.00000 -0.08867 -0.08756 1.80867 A17 1.93282 0.00855 0.00000 0.07841 0.07692 2.00974 A18 1.87372 0.00095 0.00000 -0.00331 -0.00131 1.87241 A19 1.90205 -0.00602 0.00000 -0.01575 -0.01665 1.88540 A20 1.97537 0.01844 0.00000 0.10430 0.10491 2.08028 A21 1.85708 -0.00563 0.00000 -0.03865 -0.03815 1.81894 A22 1.94307 -0.00722 0.00000 -0.02316 -0.02442 1.91865 A23 1.88727 0.00455 0.00000 0.00046 -0.00067 1.88660 A24 1.89511 -0.00442 0.00000 -0.03178 -0.03127 1.86385 A25 1.94076 0.00020 0.00000 0.00096 0.00096 1.94172 A26 1.93351 0.00015 0.00000 0.00093 0.00092 1.93444 A27 1.94616 -0.00013 0.00000 -0.00079 -0.00079 1.94537 A28 1.87667 -0.00012 0.00000 -0.00034 -0.00034 1.87632 A29 1.88326 -0.00011 0.00000 -0.00084 -0.00084 1.88242 A30 1.88069 0.00000 0.00000 0.00003 0.00003 1.88072 A31 1.94374 0.00366 0.00000 0.01925 0.01908 1.96282 A32 1.95254 0.00087 0.00000 0.00894 0.00875 1.96129 A33 1.92635 -0.00186 0.00000 -0.01488 -0.01482 1.91153 A34 1.88287 -0.00005 0.00000 0.01005 0.00968 1.89255 A35 1.87906 -0.00297 0.00000 -0.02355 -0.02347 1.85559 A36 1.87627 0.00013 0.00000 -0.00123 -0.00119 1.87508 A37 1.82264 -0.00029 0.00000 -0.00028 -0.00034 1.82231 A38 2.32683 -0.00105 0.00000 -0.00391 -0.00388 2.32296 A39 2.13258 0.00135 0.00000 0.00439 0.00441 2.13699 A40 1.93657 -0.00043 0.00000 -0.00082 -0.00087 1.93570 A41 2.06000 -0.00023 0.00000 -0.00043 -0.00042 2.05958 A42 2.25553 0.00076 0.00000 0.00315 0.00313 2.25866 A43 1.86687 0.00023 0.00000 -0.00004 -0.00010 1.86677 A44 2.23697 -0.00023 0.00000 -0.00041 -0.00040 2.23658 A45 2.17930 0.00000 0.00000 0.00038 0.00041 2.17970 A46 1.99642 -0.00003 0.00000 -0.00015 -0.00015 1.99627 A47 1.86330 -0.00007 0.00000 -0.00077 -0.00077 1.86253 A48 1.89110 0.00009 0.00000 0.00078 0.00078 1.89188 A49 1.88365 -0.00002 0.00000 -0.00042 -0.00042 1.88323 A50 1.94812 -0.00001 0.00000 0.00017 0.00017 1.94829 A51 1.87578 0.00004 0.00000 0.00036 0.00036 1.87615 A52 1.90427 0.00002 0.00000 0.00003 0.00003 1.90430 A53 1.98807 0.00002 0.00000 0.00011 0.00011 1.98818 A54 1.85044 -0.00006 0.00000 -0.00049 -0.00049 1.84995 A55 1.94078 -0.00004 0.00000 -0.00011 -0.00011 1.94068 A56 1.88782 0.00001 0.00000 0.00008 0.00008 1.88790 A57 1.88782 0.00004 0.00000 0.00036 0.00036 1.88817 A58 1.94647 -0.00006 0.00000 -0.00030 -0.00030 1.94617 A59 1.93350 -0.00001 0.00000 -0.00005 -0.00005 1.93346 A60 1.94266 0.00004 0.00000 0.00023 0.00023 1.94289 A61 1.87979 0.00002 0.00000 0.00004 0.00004 1.87983 A62 1.88229 0.00001 0.00000 0.00009 0.00009 1.88238 A63 1.87619 -0.00001 0.00000 0.00000 0.00000 1.87619 A64 1.94922 0.00000 0.00000 -0.00002 -0.00002 1.94920 A65 1.92539 0.00003 0.00000 0.00017 0.00017 1.92556 A66 1.95226 -0.00002 0.00000 -0.00010 -0.00010 1.95217 A67 1.86590 -0.00001 0.00000 -0.00004 -0.00004 1.86586 A68 1.88952 0.00001 0.00000 0.00004 0.00004 1.88955 A69 1.87801 -0.00001 0.00000 -0.00005 -0.00005 1.87796 A70 2.27421 -0.00001 0.00000 -0.00002 -0.00002 2.27420 A71 2.09137 -0.00006 0.00000 -0.00019 -0.00019 2.09117 A72 1.91737 0.00006 0.00000 0.00019 0.00019 1.91757 A73 1.98366 -0.00002 0.00000 -0.00009 -0.00009 1.98357 A74 2.15196 0.00000 0.00000 0.00002 0.00002 2.15198 A75 2.14647 0.00002 0.00000 0.00009 0.00009 2.14656 A76 1.59967 -0.00005 0.00000 -0.00016 -0.00016 1.59951 A77 1.95994 0.00003 0.00000 0.00013 0.00013 1.96007 A78 2.08988 -0.00002 0.00000 -0.00007 -0.00007 2.08981 A79 2.23313 -0.00002 0.00000 -0.00007 -0.00007 2.23307 A80 1.96384 -0.00003 0.00000 -0.00009 -0.00010 1.96375 A81 2.15906 0.00001 0.00000 0.00004 0.00004 2.15910 A82 2.16024 0.00002 0.00000 0.00006 0.00006 2.16030 A83 2.16671 0.03586 0.00000 0.12392 0.12367 2.29038 A84 2.20111 -0.03249 0.00000 -0.11120 -0.11156 2.08955 A85 1.91388 -0.00324 0.00000 -0.01064 -0.01077 1.90311 A86 1.98303 0.00331 0.00000 0.01266 0.01271 1.99574 A87 2.12766 0.00263 0.00000 0.01506 0.01499 2.14265 A88 2.17221 -0.00593 0.00000 -0.02744 -0.02749 2.14472 A89 1.97223 -0.00295 0.00000 -0.01149 -0.01152 1.96071 A90 2.15642 0.00173 0.00000 0.00704 0.00704 2.16346 A91 2.15454 0.00121 0.00000 0.00445 0.00445 2.15899 A92 1.95237 0.00114 0.00000 0.00398 0.00394 1.95632 A93 2.24298 -0.00065 0.00000 -0.00237 -0.00235 2.24063 A94 2.08781 -0.00049 0.00000 -0.00159 -0.00157 2.08624 A95 1.60325 0.00174 0.00000 0.00556 0.00563 1.60888 A96 1.81690 0.00289 0.00000 0.00934 0.00885 1.82576 A97 2.32937 -0.00100 0.00000 -0.00354 -0.00359 2.32578 A98 2.13660 -0.00193 0.00000 -0.00663 -0.00665 2.12995 D1 0.02038 0.00175 0.00000 0.02865 0.02904 0.04942 D2 3.06530 -0.00012 0.00000 -0.00612 -0.00532 3.05999 D3 -3.08485 0.00609 0.00000 0.11081 0.10803 -2.97682 D4 -0.03992 0.00422 0.00000 0.07604 0.07366 0.03374 D5 3.00566 -0.00294 0.00000 -0.03322 -0.03161 2.97404 D6 -0.01429 -0.00304 0.00000 -0.05230 -0.05197 -0.06627 D7 -0.17313 -0.00817 0.00000 -0.11995 -0.12127 -0.29440 D8 3.09010 -0.00827 0.00000 -0.13903 -0.14162 2.94848 D9 -2.66435 -0.00905 0.00000 -0.15812 -0.15801 -2.82237 D10 0.41242 -0.00631 0.00000 -0.11320 -0.11388 0.29854 D11 0.52102 -0.00326 0.00000 -0.05734 -0.05666 0.46436 D12 -2.68539 -0.00052 0.00000 -0.01242 -0.01253 -2.69791 D13 3.04151 -0.00026 0.00000 -0.00063 -0.00103 3.04048 D14 -0.01903 0.00014 0.00000 0.00468 0.00403 -0.01500 D15 -0.03815 0.00128 0.00000 0.02277 0.02252 -0.01563 D16 -3.09870 0.00168 0.00000 0.02809 0.02759 -3.07111 D17 -2.99752 0.00036 0.00000 0.01025 0.00993 -2.98758 D18 0.19598 0.00011 0.00000 0.00535 0.00498 0.20096 D19 0.04828 -0.00133 0.00000 -0.02373 -0.02344 0.02484 D20 -3.04141 -0.00158 0.00000 -0.02862 -0.02839 -3.06980 D21 0.01103 -0.00069 0.00000 -0.01190 -0.01178 -0.00075 D22 -3.12036 -0.00027 0.00000 -0.00461 -0.00460 -3.12496 D23 3.02752 -0.00134 0.00000 -0.02065 -0.02023 3.00730 D24 -0.10387 -0.00092 0.00000 -0.01335 -0.01305 -0.11692 D25 0.00976 -0.00197 0.00000 -0.03478 -0.03453 -0.02478 D26 -3.10439 -0.00027 0.00000 0.00173 0.00203 -3.10236 D27 -3.00783 -0.00140 0.00000 -0.02648 -0.02656 -3.03439 D28 0.16121 0.00030 0.00000 0.01003 0.01000 0.17121 D29 -1.67248 -0.01755 0.00000 -0.27185 -0.27180 -1.94429 D30 2.52576 -0.00644 0.00000 -0.15853 -0.15859 2.36717 D31 0.51038 -0.00427 0.00000 -0.13913 -0.13971 0.37067 D32 1.34147 -0.01643 0.00000 -0.24805 -0.24761 1.09387 D33 -0.74347 -0.00531 0.00000 -0.13473 -0.13439 -0.87786 D34 -2.75885 -0.00314 0.00000 -0.11533 -0.11551 -2.87436 D35 0.00273 0.00311 0.00000 0.05398 0.05376 0.05648 D36 3.12072 0.00165 0.00000 0.02261 0.02237 -3.14009 D37 -3.03558 0.00008 0.00000 0.02763 0.02822 -3.00737 D38 0.08241 -0.00138 0.00000 -0.00374 -0.00317 0.07924 D39 -3.03652 0.00355 0.00000 0.07417 0.07529 -2.96123 D40 1.07460 0.00438 0.00000 0.04203 0.04249 1.11709 D41 -1.00531 0.00288 0.00000 0.04636 0.04764 -0.95767 D42 -0.98038 -0.00166 0.00000 -0.00813 -0.00725 -0.98763 D43 3.13074 -0.00083 0.00000 -0.04027 -0.04005 3.09069 D44 1.05083 -0.00233 0.00000 -0.03594 -0.03490 1.01592 D45 1.07344 -0.00267 0.00000 -0.02031 -0.02181 1.05163 D46 -1.09863 -0.00184 0.00000 -0.05246 -0.05460 -1.15323 D47 3.10464 -0.00334 0.00000 -0.04812 -0.04946 3.05519 D48 -1.10723 -0.00713 0.00000 -0.05244 -0.05212 -1.15935 D49 3.09005 -0.00721 0.00000 -0.05325 -0.05293 3.03712 D50 0.99550 -0.00722 0.00000 -0.05339 -0.05307 0.94243 D51 1.08372 0.00708 0.00000 0.05364 0.05330 1.13703 D52 -1.00218 0.00700 0.00000 0.05283 0.05249 -0.94969 D53 -3.09673 0.00699 0.00000 0.05269 0.05235 -3.04438 D54 -3.11905 0.00025 0.00000 0.00120 0.00122 -3.11783 D55 1.07823 0.00017 0.00000 0.00039 0.00041 1.07864 D56 -1.01631 0.00016 0.00000 0.00025 0.00027 -1.01605 D57 1.10608 0.00298 0.00000 0.06661 0.06694 1.17302 D58 -1.00260 -0.00012 0.00000 0.03402 0.03413 -0.96848 D59 -3.09097 0.00040 0.00000 0.03973 0.03993 -3.05104 D60 -1.04350 0.00270 0.00000 0.02732 0.02746 -1.01603 D61 3.13100 -0.00040 0.00000 -0.00528 -0.00535 3.12565 D62 1.04263 0.00013 0.00000 0.00044 0.00046 1.04309 D63 -3.11923 0.00423 0.00000 0.06074 0.06060 -3.05863 D64 1.05527 0.00113 0.00000 0.02814 0.02779 1.08306 D65 -1.03310 0.00165 0.00000 0.03386 0.03360 -0.99950 D66 -0.04303 0.00094 0.00000 0.01707 0.01687 -0.02616 D67 -2.94389 0.00044 0.00000 0.00940 0.00928 -2.93460 D68 3.05395 0.00108 0.00000 0.02099 0.02087 3.07481 D69 0.15309 0.00057 0.00000 0.01332 0.01328 0.16637 D70 0.02090 -0.00017 0.00000 -0.00362 -0.00360 0.01730 D71 -3.13046 -0.00058 0.00000 -0.01061 -0.01049 -3.14095 D72 2.88733 0.00021 0.00000 0.00442 0.00437 2.89170 D73 -0.26403 -0.00020 0.00000 -0.00258 -0.00252 -0.26656 D74 -1.29443 0.00023 0.00000 0.00479 0.00475 -1.28969 D75 0.78780 0.00014 0.00000 0.00365 0.00360 0.79140 D76 2.80342 0.00019 0.00000 0.00406 0.00402 2.80744 D77 2.13871 -0.00015 0.00000 -0.00373 -0.00369 2.13503 D78 -2.06224 -0.00024 0.00000 -0.00487 -0.00483 -2.06707 D79 -0.04662 -0.00019 0.00000 -0.00446 -0.00441 -0.05103 D80 2.70948 -0.00022 0.00000 -0.00368 -0.00362 2.70586 D81 -0.40631 -0.00017 0.00000 -0.00283 -0.00277 -0.40908 D82 -0.42023 0.00028 0.00000 0.00482 0.00476 -0.41547 D83 2.74716 0.00033 0.00000 0.00568 0.00561 2.75278 D84 3.02627 -0.00008 0.00000 -0.00115 -0.00115 3.02512 D85 -1.07698 -0.00010 0.00000 -0.00118 -0.00118 -1.07816 D86 0.99684 -0.00007 0.00000 -0.00100 -0.00100 0.99584 D87 0.95552 0.00004 0.00000 0.00020 0.00020 0.95572 D88 3.13546 0.00002 0.00000 0.00017 0.00017 3.13562 D89 -1.07391 0.00005 0.00000 0.00035 0.00035 -1.07356 D90 -1.10194 0.00001 0.00000 -0.00008 -0.00008 -1.10202 D91 1.07800 -0.00001 0.00000 -0.00012 -0.00012 1.07788 D92 -3.13137 0.00002 0.00000 0.00007 0.00007 -3.13130 D93 -0.99751 0.00002 0.00000 0.00015 0.00015 -0.99736 D94 -3.09113 0.00003 0.00000 0.00034 0.00034 -3.09079 D95 1.10551 0.00002 0.00000 0.00022 0.00022 1.10573 D96 3.07839 0.00000 0.00000 0.00006 0.00006 3.07845 D97 0.98477 0.00002 0.00000 0.00025 0.00025 0.98502 D98 -1.10178 0.00001 0.00000 0.00013 0.00013 -1.10165 D99 1.00791 -0.00003 0.00000 -0.00036 -0.00036 1.00755 D100 -1.08570 -0.00002 0.00000 -0.00018 -0.00018 -1.08588 D101 3.11093 -0.00003 0.00000 -0.00030 -0.00030 3.11063 D102 -1.22629 -0.00001 0.00000 -0.00005 -0.00005 -1.22634 D103 2.98436 -0.00001 0.00000 -0.00010 -0.00010 2.98427 D104 0.89464 -0.00001 0.00000 -0.00008 -0.00008 0.89456 D105 0.93403 0.00000 0.00000 0.00000 0.00000 0.93403 D106 -1.13850 0.00000 0.00000 -0.00005 -0.00005 -1.13855 D107 3.05496 0.00000 0.00000 -0.00004 -0.00004 3.05493 D108 3.00451 0.00002 0.00000 0.00025 0.00025 3.00476 D109 0.93198 0.00002 0.00000 0.00020 0.00020 0.93218 D110 -1.15775 0.00002 0.00000 0.00022 0.00022 -1.15752 D111 -3.13045 0.00002 0.00000 0.00030 0.00030 -3.13015 D112 -0.03770 0.00003 0.00000 0.00053 0.00053 -0.03717 D113 -0.01265 -0.00003 0.00000 -0.00049 -0.00049 -0.01314 D114 3.08010 -0.00001 0.00000 -0.00026 -0.00026 3.07983 D115 3.13955 0.00001 0.00000 0.00016 0.00016 3.13971 D116 0.01888 0.00005 0.00000 0.00085 0.00085 0.01973 D117 -0.00283 -0.00002 0.00000 -0.00027 -0.00027 -0.00310 D118 3.12948 0.00001 0.00000 0.00026 0.00026 3.12974 D119 -3.09576 -0.00003 0.00000 -0.00049 -0.00049 -3.09625 D120 0.03655 0.00000 0.00000 0.00004 0.00004 0.03659 D121 -0.02098 -0.00006 0.00000 -0.00103 -0.00103 -0.02200 D122 -3.14151 -0.00005 0.00000 -0.00080 -0.00080 3.14088 D123 0.01753 0.00006 0.00000 0.00093 0.00093 0.01847 D124 -3.11476 0.00002 0.00000 0.00040 0.00040 -3.11436 D125 3.13594 0.00004 0.00000 0.00068 0.00068 3.13662 D126 0.00364 0.00001 0.00000 0.00015 0.00015 0.00379 D127 3.09186 0.00057 0.00000 0.02546 0.02784 3.11970 D128 -0.02511 0.00015 0.00000 0.01413 0.01580 -0.00931 D129 0.00585 -0.00052 0.00000 -0.00875 -0.00875 -0.00290 D130 -3.11111 -0.00094 0.00000 -0.02008 -0.02079 -3.13190 D131 -3.08781 -0.00360 0.00000 -0.04158 -0.03789 -3.12570 D132 -0.00318 0.00026 0.00000 0.00289 0.00261 -0.00056 D133 -0.00630 0.00060 0.00000 0.01200 0.01230 0.00600 D134 3.13545 0.00031 0.00000 0.00451 0.00442 3.13987 D135 3.10994 0.00119 0.00000 0.02438 0.02505 3.13499 D136 -0.03150 0.00089 0.00000 0.01689 0.01717 -0.01433 D137 0.00368 -0.00040 0.00000 -0.00953 -0.00996 -0.00628 D138 3.13886 -0.00026 0.00000 -0.00516 -0.00528 3.13358 D139 -3.13806 -0.00011 0.00000 -0.00204 -0.00210 -3.14016 D140 -0.00289 0.00004 0.00000 0.00232 0.00258 -0.00031 D141 -0.00028 0.00008 0.00000 0.00380 0.00425 0.00397 D142 -3.13610 -0.00004 0.00000 -0.00012 0.00004 -3.13606 Item Value Threshold Converged? Maximum Force 0.035856 0.000450 NO RMS Force 0.004760 0.000300 NO Maximum Displacement 1.843023 0.001800 NO RMS Displacement 0.337073 0.001200 NO Predicted change in Energy=-2.996662D-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 -1.805731 0.442715 -0.127318 2 6 0 -0.449445 0.586343 0.155612 3 6 0 0.229492 -0.642547 -0.055591 4 7 0 -2.001528 -0.912129 -0.459827 5 8 0 -0.678425 -2.814971 -0.741370 6 6 0 -3.169105 -1.773359 -0.685500 7 6 0 -3.421836 -2.882878 0.387749 8 1 0 -2.906678 -2.338972 -1.584041 9 1 0 -4.037734 -1.158854 -0.931158 10 6 0 -4.507601 -3.826202 -0.150518 11 1 0 -5.474884 -3.312681 -0.235280 12 1 0 -4.646610 -4.682562 0.518753 13 1 0 -4.245689 -4.215248 -1.141235 14 6 0 -3.754905 -2.469472 1.827475 15 1 0 -2.477110 -3.438736 0.428201 16 1 0 -4.726071 -1.978123 1.906068 17 1 0 -2.996018 -1.807265 2.257128 18 1 0 -3.809066 -3.361960 2.461655 19 6 0 0.540627 1.591255 0.482560 20 7 0 1.793782 0.893897 0.413750 21 6 0 1.597315 -0.457715 0.101846 22 8 0 0.461148 2.771791 0.808853 23 6 0 2.983789 1.562153 0.949229 24 6 0 3.521950 2.709447 0.066646 25 1 0 2.697196 1.988110 1.917737 26 1 0 3.748555 0.805973 1.136650 27 6 0 4.655234 3.428281 0.812627 28 1 0 4.319393 3.807147 1.785003 29 1 0 5.023261 4.281322 0.231639 30 1 0 5.506512 2.756623 0.988645 31 6 0 3.973745 2.260954 -1.328778 32 1 0 2.691382 3.413367 -0.052812 33 1 0 4.892744 1.661305 -1.284461 34 1 0 4.191767 3.132425 -1.956772 35 1 0 3.203059 1.671041 -1.836861 36 6 0 2.653294 -1.435598 -0.041556 37 6 0 3.994965 -1.268306 -0.350700 38 16 0 2.292564 -3.147340 0.149835 39 6 0 3.934093 -3.577928 -0.152244 40 6 0 4.719251 -2.484279 -0.415223 41 1 0 4.438071 -0.307373 -0.568842 42 1 0 5.775229 -2.543770 -0.654542 43 6 0 -2.724023 1.570572 -0.197332 44 6 0 -4.110549 1.627977 -0.130440 45 6 0 -4.645118 2.936439 -0.211142 46 1 0 -4.720377 0.758307 -0.015568 47 6 0 -3.671855 3.888356 -0.347873 48 1 0 -5.705945 3.160834 -0.176463 49 16 0 -2.090444 3.200513 -0.369848 50 1 0 -3.788582 4.960070 -0.439199 51 6 0 -0.747073 -1.621046 -0.474977 52 1 0 4.227025 -4.619657 -0.138689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1873168 0.1279465 0.0801016 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 2966.6963467559 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= 4.08D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 -0.014097 -0.001762 0.019066 Ang= -2.72 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) = -1909.10995867 A.U. after 16 cycles NFock= 16 Conv=0.64D-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 0.005701195 0.004168797 -0.000314744 2 6 0.000886388 -0.001361504 -0.005483721 3 6 0.001257353 -0.000555565 0.000190673 4 7 0.001796213 -0.000714933 0.005653637 5 8 0.003881868 -0.000485511 -0.003791294 6 6 -0.000734230 0.000316227 -0.000795684 7 6 0.000537650 -0.000244812 0.000700706 8 1 -0.003199845 0.001210599 -0.002961496 9 1 -0.001963888 0.000656852 0.004477830 10 6 -0.000237722 0.000462227 -0.001924614 11 1 -0.000201913 -0.000108074 -0.000006773 12 1 0.000282541 0.000215799 -0.000016055 13 1 -0.000379131 -0.000467569 -0.000122406 14 6 0.002267258 0.004435607 -0.002794598 15 1 -0.003266968 -0.000212686 -0.000787751 16 1 -0.003658237 0.003965655 -0.000856239 17 1 0.000204015 0.001148464 -0.000243447 18 1 0.001287629 -0.000376515 -0.000387910 19 6 0.001054278 0.001458405 0.002115492 20 7 0.000419551 -0.001016835 0.001010107 21 6 -0.000187346 0.000804608 -0.000883961 22 8 0.004417247 -0.002065678 0.000226256 23 6 -0.000241348 -0.000049302 0.000072855 24 6 0.000213625 0.000255293 -0.000099282 25 1 0.000054694 0.000059694 0.000072786 26 1 0.000035544 -0.000087349 0.000039823 27 6 0.000031580 -0.000022572 0.000059841 28 1 0.000008146 -0.000002296 -0.000002503 29 1 -0.000031695 -0.000024377 -0.000003025 30 1 -0.000065273 -0.000021632 -0.000015710 31 6 -0.000018205 -0.000032430 0.000020700 32 1 0.000015780 -0.000023241 -0.000025723 33 1 0.000000266 0.000036933 -0.000012481 34 1 -0.000010241 -0.000014769 -0.000001992 35 1 0.000011919 -0.000002193 -0.000016782 36 6 -0.000042505 0.000037190 -0.000270595 37 6 0.000018122 -0.000029191 0.000073802 38 16 0.000099304 0.000042731 -0.000055759 39 6 -0.000099553 0.000008969 0.000010936 40 6 0.000028157 0.000039911 0.000010181 41 1 0.000007425 0.000002003 0.000039751 42 1 -0.000012060 -0.000012343 0.000007673 43 6 -0.009373419 -0.006790275 0.001055093 44 6 0.005860204 0.001352079 -0.002120793 45 6 -0.003125505 -0.002199629 -0.000242824 46 1 -0.006326889 -0.009398296 0.002543207 47 6 0.004205240 -0.001278994 -0.002681692 48 1 0.000195462 -0.000605982 0.000837781 49 16 -0.001984528 0.005085547 0.000951778 50 1 -0.000207941 0.000214966 0.000168677 51 6 0.000576641 0.002225662 0.006537557 52 1 0.000013147 0.000000333 0.000042711 ------------------------------------------------------------------- Cartesian Forces: Max 0.009398296 RMS 0.002186674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042284836 RMS 0.005062722 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= 5.15D-03 DEPred=-3.00D-02 R=-1.72D-01 Trust test=-1.72D-01 RLast= 6.73D-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 -0.65789. Iteration 1 RMS(Cart)= 0.18831360 RMS(Int)= 0.00839487 Iteration 2 RMS(Cart)= 0.03671621 RMS(Int)= 0.00028541 Iteration 3 RMS(Cart)= 0.00054671 RMS(Int)= 0.00013796 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00013796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 0.00705 0.00385 0.00000 0.00380 2.63602 R2 2.66210 -0.01402 -0.01623 0.00000 -0.01626 2.64584 R3 2.75163 -0.00359 -0.01335 0.00000 -0.01335 2.73828 R4 2.68297 0.00438 0.00295 0.00000 0.00295 2.68591 R5 2.73651 0.00544 -0.00244 0.00000 -0.00244 2.73407 R6 2.62522 -0.00082 -0.00030 0.00000 -0.00030 2.62492 R7 2.73000 0.00124 0.00536 0.00000 0.00540 2.73540 R8 2.77467 0.00122 -0.00619 0.00000 -0.00619 2.76848 R9 2.72307 0.00159 -0.00280 0.00000 -0.00277 2.72030 R10 2.31531 0.00138 -0.00062 0.00000 -0.00062 2.31468 R11 2.95594 -0.01017 -0.02517 0.00000 -0.02517 2.93077 R12 2.06678 0.00096 0.00025 0.00000 0.00025 2.06703 R13 2.06360 0.00088 -0.00148 0.00000 -0.00148 2.06212 R14 2.90212 0.00096 -0.00019 0.00000 -0.00019 2.90193 R15 2.89976 -0.00117 -0.00100 0.00000 -0.00100 2.89876 R16 2.07278 -0.00276 0.00031 0.00000 0.00031 2.07309 R17 2.07571 0.00013 -0.00032 0.00000 -0.00032 2.07539 R18 2.07061 -0.00020 -0.00003 0.00000 -0.00003 2.07058 R19 2.07136 0.00021 0.00029 0.00000 0.00029 2.07166 R20 2.06211 0.00497 0.00726 0.00000 0.00726 2.06937 R21 2.06925 0.00078 0.00037 0.00000 0.00037 2.06963 R22 2.07152 0.00002 0.00006 0.00000 0.00006 2.07157 R23 2.71321 -0.00004 -0.00318 0.00000 -0.00318 2.71004 R24 2.31940 -0.00227 0.00449 0.00000 0.00449 2.32389 R25 2.64746 -0.00234 0.00091 0.00000 0.00091 2.64837 R26 2.77051 0.00007 0.00037 0.00000 0.00037 2.77088 R27 2.73319 -0.00004 -0.00010 0.00000 -0.00010 2.73310 R28 2.91830 0.00022 0.00004 0.00000 0.00004 2.91834 R29 2.07145 0.00007 0.00003 0.00000 0.00003 2.07149 R30 2.06301 0.00009 -0.00003 0.00000 -0.00003 2.06297 R31 2.90154 -0.00006 0.00006 0.00000 0.00006 2.90160 R32 2.89842 0.00001 0.00005 0.00000 0.00005 2.89847 R33 2.06976 -0.00002 0.00005 0.00000 0.00005 2.06981 R34 2.07168 0.00000 0.00004 0.00000 0.00004 2.07172 R35 2.07067 -0.00003 -0.00001 0.00000 -0.00001 2.07066 R36 2.07593 -0.00004 -0.00007 0.00000 -0.00007 2.07586 R37 2.07535 -0.00002 -0.00008 0.00000 -0.00008 2.07526 R38 2.07127 -0.00001 -0.00001 0.00000 -0.00001 2.07127 R39 2.07018 0.00000 -0.00002 0.00000 -0.00002 2.07016 R40 2.62096 0.00000 0.00004 0.00000 0.00004 2.62100 R41 3.32550 -0.00006 0.00011 0.00000 0.00011 3.32560 R42 2.67738 -0.00002 0.00011 0.00000 0.00011 2.67749 R43 2.04171 0.00000 0.00004 0.00000 0.00004 2.04175 R44 3.25739 -0.00008 0.00011 0.00000 0.00011 3.25750 R45 2.59223 0.00001 -0.00007 0.00000 -0.00007 2.59216 R46 2.04509 0.00000 -0.00001 0.00000 -0.00001 2.04509 R47 2.04920 -0.00001 0.00001 0.00000 0.00001 2.04921 R48 2.62545 -0.00108 -0.00137 0.00000 -0.00138 2.62406 R49 3.32070 0.00198 0.00681 0.00000 0.00680 3.32750 R50 2.67538 -0.00195 0.00088 0.00000 0.00088 2.67626 R51 2.01892 0.01159 0.02100 0.00000 0.02100 2.03992 R52 2.58560 0.00387 0.00257 0.00000 0.00258 2.58818 R53 2.05008 -0.00028 -0.00067 0.00000 -0.00067 2.04941 R54 3.25915 -0.00073 0.00409 0.00000 0.00410 3.26325 R55 2.04452 0.00021 0.00017 0.00000 0.00017 2.04469 A1 1.85714 0.00404 0.00616 0.00000 0.00635 1.86349 A2 2.14596 0.03837 0.03078 0.00000 0.03102 2.17698 A3 2.27306 -0.04228 -0.03274 0.00000 -0.03240 2.24066 A4 1.92428 -0.00654 -0.00889 0.00000 -0.00891 1.91536 A5 2.47051 0.01056 0.00989 0.00000 0.00996 2.48046 A6 1.88314 -0.00389 0.00060 0.00000 0.00064 1.88379 A7 1.91646 0.00138 -0.00208 0.00000 -0.00208 1.91438 A8 1.88198 0.00169 0.00383 0.00000 0.00388 1.88587 A9 2.47932 -0.00311 -0.00133 0.00000 -0.00139 2.47794 A10 2.36160 -0.03144 -0.04940 0.00000 -0.04941 2.31219 A11 1.93332 0.00340 0.00609 0.00000 0.00613 1.93945 A12 1.98458 0.02801 0.04188 0.00000 0.04190 2.02648 A13 2.02536 -0.00028 -0.01989 0.00000 -0.01930 2.00606 A14 1.81194 0.00205 0.02203 0.00000 0.02213 1.83407 A15 1.91456 0.00068 0.00005 0.00000 0.00103 1.91559 A16 1.80867 0.00631 0.05761 0.00000 0.05738 1.86606 A17 2.00974 -0.00689 -0.05061 0.00000 -0.05030 1.95944 A18 1.87241 -0.00046 0.00086 0.00000 0.00043 1.87284 A19 1.88540 0.00351 0.01095 0.00000 0.01115 1.89655 A20 2.08028 -0.01273 -0.06902 0.00000 -0.06916 2.01112 A21 1.81894 0.00374 0.02510 0.00000 0.02499 1.84392 A22 1.91865 0.00615 0.01607 0.00000 0.01635 1.93500 A23 1.88660 -0.00323 0.00044 0.00000 0.00070 1.88730 A24 1.86385 0.00273 0.02057 0.00000 0.02046 1.88430 A25 1.94172 0.00022 -0.00063 0.00000 -0.00063 1.94109 A26 1.93444 -0.00064 -0.00061 0.00000 -0.00061 1.93383 A27 1.94537 0.00087 0.00052 0.00000 0.00052 1.94589 A28 1.87632 0.00008 0.00023 0.00000 0.00023 1.87655 A29 1.88242 -0.00037 0.00056 0.00000 0.00055 1.88297 A30 1.88072 -0.00020 -0.00002 0.00000 -0.00002 1.88070 A31 1.96282 -0.00088 -0.01255 0.00000 -0.01252 1.95030 A32 1.96129 -0.00037 -0.00576 0.00000 -0.00571 1.95557 A33 1.91153 -0.00051 0.00975 0.00000 0.00974 1.92127 A34 1.89255 -0.00021 -0.00637 0.00000 -0.00629 1.88626 A35 1.85559 0.00171 0.01544 0.00000 0.01543 1.87101 A36 1.87508 0.00044 0.00078 0.00000 0.00078 1.87586 A37 1.82231 0.00077 0.00022 0.00000 0.00023 1.82254 A38 2.32296 0.00458 0.00255 0.00000 0.00254 2.32550 A39 2.13699 -0.00534 -0.00290 0.00000 -0.00290 2.13409 A40 1.93570 0.00090 0.00057 0.00000 0.00058 1.93628 A41 2.05958 -0.00035 0.00027 0.00000 0.00027 2.05986 A42 2.25866 -0.00054 -0.00206 0.00000 -0.00206 2.25660 A43 1.86677 0.00083 0.00007 0.00000 0.00008 1.86685 A44 2.23658 -0.00026 0.00026 0.00000 0.00026 2.23683 A45 2.17970 -0.00055 -0.00027 0.00000 -0.00027 2.17943 A46 1.99627 0.00025 0.00010 0.00000 0.00010 1.99637 A47 1.86253 -0.00001 0.00051 0.00000 0.00051 1.86304 A48 1.89188 -0.00013 -0.00051 0.00000 -0.00051 1.89136 A49 1.88323 -0.00009 0.00027 0.00000 0.00027 1.88350 A50 1.94829 -0.00005 -0.00011 0.00000 -0.00011 1.94818 A51 1.87615 0.00002 -0.00024 0.00000 -0.00024 1.87591 A52 1.90430 -0.00008 -0.00002 0.00000 -0.00002 1.90428 A53 1.98818 0.00004 -0.00008 0.00000 -0.00008 1.98810 A54 1.84995 0.00002 0.00032 0.00000 0.00032 1.85027 A55 1.94068 0.00003 0.00007 0.00000 0.00007 1.94074 A56 1.88790 0.00003 -0.00005 0.00000 -0.00005 1.88785 A57 1.88817 -0.00003 -0.00024 0.00000 -0.00024 1.88794 A58 1.94617 0.00003 0.00020 0.00000 0.00020 1.94636 A59 1.93346 -0.00003 0.00003 0.00000 0.00003 1.93349 A60 1.94289 -0.00008 -0.00015 0.00000 -0.00015 1.94274 A61 1.87983 0.00001 -0.00002 0.00000 -0.00002 1.87981 A62 1.88238 0.00002 -0.00006 0.00000 -0.00006 1.88232 A63 1.87619 0.00005 0.00000 0.00000 0.00000 1.87619 A64 1.94920 0.00001 0.00001 0.00000 0.00001 1.94921 A65 1.92556 0.00000 -0.00011 0.00000 -0.00011 1.92545 A66 1.95217 0.00003 0.00006 0.00000 0.00006 1.95223 A67 1.86586 -0.00001 0.00003 0.00000 0.00003 1.86588 A68 1.88955 -0.00001 -0.00003 0.00000 -0.00003 1.88953 A69 1.87796 -0.00002 0.00004 0.00000 0.00004 1.87799 A70 2.27420 0.00002 0.00001 0.00000 0.00001 2.27421 A71 2.09117 0.00000 0.00013 0.00000 0.00013 2.09130 A72 1.91757 -0.00002 -0.00013 0.00000 -0.00013 1.91744 A73 1.98357 0.00000 0.00006 0.00000 0.00006 1.98363 A74 2.15198 0.00000 -0.00001 0.00000 -0.00001 2.15197 A75 2.14656 0.00000 -0.00006 0.00000 -0.00006 2.14650 A76 1.59951 0.00003 0.00011 0.00000 0.00011 1.59962 A77 1.96007 0.00000 -0.00009 0.00000 -0.00009 1.95999 A78 2.08981 0.00000 0.00005 0.00000 0.00005 2.08986 A79 2.23307 0.00000 0.00004 0.00000 0.00004 2.23311 A80 1.96375 -0.00002 0.00006 0.00000 0.00006 1.96381 A81 2.15910 0.00002 -0.00003 0.00000 -0.00003 2.15907 A82 2.16030 0.00000 -0.00004 0.00000 -0.00004 2.16026 A83 2.29038 -0.01988 -0.08136 0.00000 -0.08132 2.20906 A84 2.08955 0.01655 0.07339 0.00000 0.07349 2.16304 A85 1.90311 0.00334 0.00708 0.00000 0.00711 1.91022 A86 1.99574 -0.00134 -0.00836 0.00000 -0.00837 1.98737 A87 2.14265 0.00052 -0.00986 0.00000 -0.00985 2.13280 A88 2.14472 0.00081 0.01809 0.00000 0.01810 2.16282 A89 1.96071 -0.00092 0.00758 0.00000 0.00758 1.96829 A90 2.16346 -0.00023 -0.00463 0.00000 -0.00463 2.15883 A91 2.15899 0.00115 -0.00293 0.00000 -0.00293 2.15606 A92 1.95632 0.00208 -0.00259 0.00000 -0.00259 1.95373 A93 2.24063 -0.00124 0.00155 0.00000 0.00154 2.24217 A94 2.08624 -0.00084 0.00104 0.00000 0.00103 2.08727 A95 1.60888 -0.00317 -0.00371 0.00000 -0.00372 1.60516 A96 1.82576 -0.00248 -0.00583 0.00000 -0.00571 1.82004 A97 2.32578 -0.00248 0.00236 0.00000 0.00237 2.32815 A98 2.12995 0.00507 0.00438 0.00000 0.00438 2.13433 D1 0.04942 -0.00152 -0.01911 0.00000 -0.01919 0.03023 D2 3.05999 -0.00073 0.00350 0.00000 0.00332 3.06331 D3 -2.97682 0.00109 -0.07107 0.00000 -0.07045 -3.04727 D4 0.03374 0.00188 -0.04846 0.00000 -0.04793 -0.01419 D5 2.97404 0.00312 0.02080 0.00000 0.02043 2.99447 D6 -0.06627 0.00137 0.03419 0.00000 0.03411 -0.03215 D7 -0.29440 0.00799 0.07978 0.00000 0.08008 -0.21432 D8 2.94848 0.00624 0.09317 0.00000 0.09377 3.04225 D9 -2.82237 0.00032 0.10396 0.00000 0.10397 -2.71840 D10 0.29854 0.00155 0.07492 0.00000 0.07506 0.37360 D11 0.46436 -0.00180 0.03728 0.00000 0.03714 0.50150 D12 -2.69791 -0.00057 0.00824 0.00000 0.00823 -2.68969 D13 3.04048 0.00055 0.00068 0.00000 0.00077 3.04125 D14 -0.01500 0.00105 -0.00265 0.00000 -0.00251 -0.01751 D15 -0.01563 -0.00121 -0.01482 0.00000 -0.01476 -0.03039 D16 -3.07111 -0.00071 -0.01815 0.00000 -0.01804 -3.08915 D17 -2.98758 0.00016 -0.00653 0.00000 -0.00646 -2.99405 D18 0.20096 0.00018 -0.00328 0.00000 -0.00319 0.19777 D19 0.02484 0.00078 0.01542 0.00000 0.01536 0.04020 D20 -3.06980 0.00081 0.01868 0.00000 0.01863 -3.05117 D21 -0.00075 0.00114 0.00775 0.00000 0.00772 0.00698 D22 -3.12496 0.00054 0.00303 0.00000 0.00303 -3.12194 D23 3.00730 0.00097 0.01331 0.00000 0.01321 3.02051 D24 -0.11692 0.00037 0.00858 0.00000 0.00851 -0.10840 D25 -0.02478 0.00018 0.02272 0.00000 0.02266 -0.00211 D26 -3.10236 -0.00205 -0.00134 0.00000 -0.00141 -3.10376 D27 -3.03439 0.00035 0.01748 0.00000 0.01749 -3.01690 D28 0.17121 -0.00188 -0.00658 0.00000 -0.00657 0.16464 D29 -1.94429 0.00886 0.17882 0.00000 0.17882 -1.76546 D30 2.36717 0.00005 0.10433 0.00000 0.10435 2.47152 D31 0.37067 -0.00075 0.09191 0.00000 0.09203 0.46270 D32 1.09387 0.00950 0.16290 0.00000 0.16281 1.25668 D33 -0.87786 0.00070 0.08841 0.00000 0.08834 -0.78952 D34 -2.87436 -0.00010 0.07599 0.00000 0.07602 -2.79834 D35 0.05648 -0.00093 -0.03537 0.00000 -0.03531 0.02117 D36 -3.14009 0.00068 -0.01472 0.00000 -0.01466 3.12843 D37 -3.00737 0.00116 -0.01856 0.00000 -0.01869 -3.02606 D38 0.07924 0.00277 0.00209 0.00000 0.00196 0.08120 D39 -2.96123 -0.00375 -0.04953 0.00000 -0.04980 -3.01103 D40 1.11709 -0.00530 -0.02795 0.00000 -0.02807 1.08902 D41 -0.95767 -0.00414 -0.03134 0.00000 -0.03164 -0.98931 D42 -0.98763 0.00260 0.00477 0.00000 0.00458 -0.98306 D43 3.09069 0.00105 0.02635 0.00000 0.02630 3.11699 D44 1.01592 0.00221 0.02296 0.00000 0.02273 1.03866 D45 1.05163 0.00262 0.01435 0.00000 0.01469 1.06632 D46 -1.15323 0.00108 0.03592 0.00000 0.03642 -1.11681 D47 3.05519 0.00224 0.03254 0.00000 0.03285 3.08803 D48 -1.15935 0.00442 0.03429 0.00000 0.03422 -1.12513 D49 3.03712 0.00459 0.03482 0.00000 0.03475 3.07187 D50 0.94243 0.00469 0.03492 0.00000 0.03485 0.97728 D51 1.13703 -0.00484 -0.03507 0.00000 -0.03499 1.10203 D52 -0.94969 -0.00466 -0.03453 0.00000 -0.03446 -0.98415 D53 -3.04438 -0.00456 -0.03444 0.00000 -0.03437 -3.07874 D54 -3.11783 -0.00006 -0.00080 0.00000 -0.00081 -3.11863 D55 1.07864 0.00012 -0.00027 0.00000 -0.00027 1.07837 D56 -1.01605 0.00022 -0.00018 0.00000 -0.00018 -1.01623 D57 1.17302 -0.00048 -0.04404 0.00000 -0.04412 1.12891 D58 -0.96848 0.00074 -0.02245 0.00000 -0.02248 -0.99096 D59 -3.05104 0.00076 -0.02627 0.00000 -0.02632 -3.07736 D60 -1.01603 -0.00055 -0.01807 0.00000 -0.01810 -1.03413 D61 3.12565 0.00067 0.00352 0.00000 0.00354 3.12919 D62 1.04309 0.00070 -0.00030 0.00000 -0.00030 1.04279 D63 -3.05863 -0.00148 -0.03987 0.00000 -0.03984 -3.09847 D64 1.08306 -0.00025 -0.01829 0.00000 -0.01821 1.06485 D65 -0.99950 -0.00023 -0.02211 0.00000 -0.02205 -1.02154 D66 -0.02616 -0.00017 -0.01110 0.00000 -0.01106 -0.03722 D67 -2.93460 -0.00014 -0.00611 0.00000 -0.00608 -2.94068 D68 3.07481 0.00012 -0.01373 0.00000 -0.01370 3.06111 D69 0.16637 0.00015 -0.00874 0.00000 -0.00873 0.15764 D70 0.01730 -0.00058 0.00237 0.00000 0.00236 0.01966 D71 -3.14095 -0.00001 0.00690 0.00000 0.00687 -3.13408 D72 2.89170 -0.00055 -0.00287 0.00000 -0.00286 2.88884 D73 -0.26656 0.00003 0.00166 0.00000 0.00165 -0.26491 D74 -1.28969 0.00008 -0.00312 0.00000 -0.00311 -1.29280 D75 0.79140 0.00010 -0.00237 0.00000 -0.00236 0.78904 D76 2.80744 0.00005 -0.00264 0.00000 -0.00263 2.80480 D77 2.13503 -0.00011 0.00242 0.00000 0.00242 2.13744 D78 -2.06707 -0.00009 0.00318 0.00000 0.00317 -2.06390 D79 -0.05103 -0.00014 0.00290 0.00000 0.00289 -0.04814 D80 2.70586 0.00048 0.00238 0.00000 0.00237 2.70823 D81 -0.40908 0.00039 0.00182 0.00000 0.00181 -0.40727 D82 -0.41547 -0.00023 -0.00313 0.00000 -0.00312 -0.41858 D83 2.75278 -0.00032 -0.00369 0.00000 -0.00368 2.74910 D84 3.02512 0.00003 0.00076 0.00000 0.00076 3.02588 D85 -1.07816 0.00004 0.00078 0.00000 0.00078 -1.07738 D86 0.99584 0.00003 0.00066 0.00000 0.00066 0.99650 D87 0.95572 -0.00005 -0.00013 0.00000 -0.00013 0.95559 D88 3.13562 -0.00004 -0.00011 0.00000 -0.00011 3.13551 D89 -1.07356 -0.00005 -0.00023 0.00000 -0.00023 -1.07379 D90 -1.10202 0.00002 0.00005 0.00000 0.00005 -1.10197 D91 1.07788 0.00002 0.00008 0.00000 0.00008 1.07796 D92 -3.13130 0.00001 -0.00004 0.00000 -0.00004 -3.13135 D93 -0.99736 0.00001 -0.00010 0.00000 -0.00010 -0.99746 D94 -3.09079 0.00000 -0.00022 0.00000 -0.00022 -3.09101 D95 1.10573 0.00000 -0.00015 0.00000 -0.00015 1.10558 D96 3.07845 0.00000 -0.00004 0.00000 -0.00004 3.07841 D97 0.98502 -0.00001 -0.00016 0.00000 -0.00016 0.98486 D98 -1.10165 -0.00001 -0.00008 0.00000 -0.00008 -1.10174 D99 1.00755 0.00000 0.00024 0.00000 0.00024 1.00779 D100 -1.08588 -0.00001 0.00012 0.00000 0.00012 -1.08576 D101 3.11063 0.00000 0.00019 0.00000 0.00019 3.11083 D102 -1.22634 0.00001 0.00003 0.00000 0.00003 -1.22631 D103 2.98427 0.00002 0.00006 0.00000 0.00006 2.98433 D104 0.89456 0.00002 0.00005 0.00000 0.00005 0.89461 D105 0.93403 -0.00005 0.00000 0.00000 0.00000 0.93403 D106 -1.13855 -0.00004 0.00004 0.00000 0.00004 -1.13852 D107 3.05493 -0.00003 0.00002 0.00000 0.00002 3.05495 D108 3.00476 -0.00001 -0.00017 0.00000 -0.00017 3.00460 D109 0.93218 0.00000 -0.00013 0.00000 -0.00013 0.93205 D110 -1.15752 0.00000 -0.00015 0.00000 -0.00015 -1.15767 D111 -3.13015 -0.00009 -0.00020 0.00000 -0.00020 -3.13035 D112 -0.03717 -0.00004 -0.00035 0.00000 -0.00035 -0.03752 D113 -0.01314 0.00000 0.00032 0.00000 0.00032 -0.01282 D114 3.07983 0.00004 0.00017 0.00000 0.00017 3.08001 D115 3.13971 0.00008 -0.00010 0.00000 -0.00010 3.13961 D116 0.01973 0.00001 -0.00056 0.00000 -0.00056 0.01917 D117 -0.00310 0.00000 0.00018 0.00000 0.00018 -0.00292 D118 3.12974 0.00002 -0.00017 0.00000 -0.00017 3.12957 D119 -3.09625 -0.00004 0.00033 0.00000 0.00033 -3.09592 D120 0.03659 -0.00002 -0.00003 0.00000 -0.00003 0.03656 D121 -0.02200 -0.00001 0.00068 0.00000 0.00068 -0.02133 D122 3.14088 -0.00003 0.00053 0.00000 0.00053 3.14140 D123 0.01847 0.00000 -0.00061 0.00000 -0.00061 0.01785 D124 -3.11436 -0.00002 -0.00026 0.00000 -0.00026 -3.11463 D125 3.13662 0.00003 -0.00045 0.00000 -0.00045 3.13617 D126 0.00379 0.00001 -0.00010 0.00000 -0.00010 0.00369 D127 3.11970 0.00184 -0.01832 0.00000 -0.01886 3.10083 D128 -0.00931 0.00167 -0.01040 0.00000 -0.01078 -0.02009 D129 -0.00290 0.00055 0.00576 0.00000 0.00577 0.00287 D130 -3.13190 0.00038 0.01368 0.00000 0.01385 -3.11806 D131 -3.12570 -0.00153 0.02493 0.00000 0.02411 -3.10159 D132 -0.00056 -0.00086 -0.00172 0.00000 -0.00166 -0.00223 D133 0.00600 0.00017 -0.00809 0.00000 -0.00816 -0.00216 D134 3.13987 0.00020 -0.00291 0.00000 -0.00289 3.13698 D135 3.13499 0.00033 -0.01648 0.00000 -0.01663 3.11836 D136 -0.01433 0.00037 -0.01130 0.00000 -0.01136 -0.02569 D137 -0.00628 -0.00085 0.00655 0.00000 0.00664 0.00037 D138 3.13358 0.00019 0.00347 0.00000 0.00350 3.13708 D139 -3.14016 -0.00088 0.00138 0.00000 0.00139 -3.13877 D140 -0.00031 0.00016 -0.00170 0.00000 -0.00175 -0.00206 D141 0.00397 0.00099 -0.00280 0.00000 -0.00289 0.00107 D142 -3.13606 0.00005 -0.00003 0.00000 -0.00006 -3.13612 Item Value Threshold Converged? Maximum Force 0.042285 0.000450 NO RMS Force 0.005063 0.000300 NO Maximum Displacement 1.187755 0.001800 NO RMS Displacement 0.220240 0.001200 NO Predicted change in Energy=-2.406188D-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 -1.746708 0.358361 -0.195328 2 6 0 -0.398621 0.558275 0.102160 3 6 0 0.316955 -0.657304 -0.072428 4 7 0 -1.892220 -0.995747 -0.520221 5 8 0 -0.519338 -2.875654 -0.713743 6 6 0 -3.068998 -1.834497 -0.760970 7 6 0 -3.481320 -2.739749 0.428900 8 1 0 -2.782269 -2.498434 -1.581598 9 1 0 -3.895492 -1.217079 -1.116603 10 6 0 -4.599683 -3.683714 -0.036255 11 1 0 -5.506119 -3.124412 -0.304033 12 1 0 -4.869578 -4.388404 0.758185 13 1 0 -4.293690 -4.268151 -0.911821 14 6 0 -3.890823 -1.994947 1.705850 15 1 0 -2.596735 -3.346100 0.659826 16 1 0 -4.798488 -1.401017 1.555680 17 1 0 -3.101235 -1.324731 2.061970 18 1 0 -4.101313 -2.711432 2.508385 19 6 0 0.555760 1.592924 0.436683 20 7 0 1.828465 0.933659 0.389732 21 6 0 1.676481 -0.428480 0.097212 22 8 0 0.439576 2.774126 0.758478 23 6 0 2.992086 1.643028 0.930822 24 6 0 3.508661 2.793453 0.039419 25 1 0 2.681770 2.073052 1.890197 26 1 0 3.775498 0.911370 1.137470 27 6 0 4.612048 3.553693 0.789228 28 1 0 4.253891 3.935766 1.752364 29 1 0 4.963298 4.409001 0.201240 30 1 0 5.479444 2.908552 0.984450 31 6 0 3.989996 2.339592 -1.344375 32 1 0 2.660340 3.472184 -0.099673 33 1 0 4.924781 1.766733 -1.281038 34 1 0 4.191229 3.208619 -1.981290 35 1 0 3.242495 1.721600 -1.853692 36 6 0 2.762926 -1.376711 -0.013497 37 6 0 4.103241 -1.175022 -0.307730 38 16 0 2.450967 -3.094686 0.206178 39 6 0 4.108576 -3.481412 -0.066298 40 6 0 4.864330 -2.369702 -0.339299 41 1 0 4.520535 -0.205464 -0.538346 42 1 0 5.924831 -2.401850 -0.563390 43 6 0 -2.747879 1.405232 -0.233016 44 6 0 -4.116140 1.248234 -0.055791 45 6 0 -4.842239 2.463512 -0.095174 46 1 0 -4.566913 0.282472 0.115619 47 6 0 -4.039537 3.554359 -0.299003 48 1 0 -5.918734 2.525166 0.021017 49 16 0 -2.376639 3.113090 -0.447384 50 1 0 -4.325024 4.595205 -0.375569 51 6 0 -0.625701 -1.678594 -0.476971 52 1 0 4.432155 -4.513458 -0.029355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1990012 0.1221656 0.0795686 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 2966.2041296653 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= 4.04D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Lowest energy guess from the checkpoint file: "/tmp/Gau-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.004943 -0.000433 0.005572 Ang= -0.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.009243 0.001362 -0.013478 Ang= 1.88 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) = -1909.12014487 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.014562474 0.010275872 0.001268269 2 6 -0.002107604 -0.003066950 -0.005932893 3 6 0.000619467 -0.000709954 -0.000655164 4 7 -0.002916223 -0.000809025 0.003725234 5 8 0.000543838 -0.000935300 -0.001132857 6 6 -0.000208773 0.000502979 -0.000967774 7 6 0.000657311 0.000059795 -0.000459032 8 1 -0.000896111 0.000205627 -0.000746998 9 1 -0.000136272 0.001571997 0.000829310 10 6 0.000196911 -0.000143541 -0.000441114 11 1 -0.000162788 -0.000044198 -0.000076283 12 1 0.000031306 0.000035495 -0.000022246 13 1 -0.000163821 -0.000060850 0.000009738 14 6 0.001829607 0.000529411 -0.001235243 15 1 -0.000781780 -0.000039277 -0.000252893 16 1 -0.001599745 0.000801143 0.000081126 17 1 0.000119982 0.000487427 -0.000201579 18 1 0.000163135 0.000077355 -0.000101639 19 6 -0.000618847 0.006831593 0.003047383 20 7 0.001593955 -0.001779535 0.000582958 21 6 -0.000093380 0.000784054 -0.000029122 22 8 0.000618383 -0.004434550 -0.002418750 23 6 -0.000204553 -0.000074503 0.000036152 24 6 0.000055194 0.000157811 -0.000073446 25 1 -0.000048394 0.000054534 -0.000023251 26 1 0.000042515 -0.000021567 0.000022445 27 6 0.000002633 -0.000016114 0.000019636 28 1 -0.000017778 -0.000009739 -0.000020623 29 1 -0.000016115 -0.000005319 -0.000006969 30 1 0.000007940 -0.000014441 -0.000003309 31 6 0.000004714 0.000018000 0.000045257 32 1 -0.000013682 -0.000057227 0.000035342 33 1 0.000027402 -0.000003285 -0.000001211 34 1 0.000000950 -0.000014390 -0.000014683 35 1 -0.000004796 -0.000001963 -0.000011055 36 6 0.000049074 -0.000111440 -0.000043377 37 6 0.000031707 -0.000020100 0.000025421 38 16 0.000022249 0.000011086 -0.000118398 39 6 -0.000125554 0.000022903 0.000048288 40 6 0.000019079 0.000081801 -0.000059423 41 1 -0.000003398 -0.000002172 0.000042099 42 1 -0.000009177 -0.000003111 -0.000001181 43 6 -0.013773750 -0.009083628 0.002366763 44 6 0.001553601 0.002262867 -0.002880295 45 6 -0.004004471 -0.001122182 0.000496505 46 1 -0.002033650 0.000857985 0.001206596 47 6 0.003002625 -0.002764507 -0.002283082 48 1 -0.000024900 0.000036547 0.000762492 49 16 0.003628325 -0.001643020 0.002382119 50 1 -0.000133830 -0.000059122 -0.000004991 51 6 0.000702017 0.001382052 0.003127860 52 1 0.000012998 0.000002677 0.000057891 ------------------------------------------------------------------- Cartesian Forces: Max 0.014562474 RMS 0.002367091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014201337 RMS 0.001697461 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 0.00295 0.00297 0.00319 Eigenvalues --- 0.00324 0.00814 0.01081 0.01261 0.01329 Eigenvalues --- 0.01337 0.01390 0.01477 0.01480 0.01539 Eigenvalues --- 0.01557 0.01571 0.01586 0.01671 0.01689 Eigenvalues --- 0.01706 0.01795 0.01825 0.02018 0.02023 Eigenvalues --- 0.02029 0.02097 0.02109 0.02114 0.02116 Eigenvalues --- 0.02252 0.02259 0.02308 0.03328 0.03355 Eigenvalues --- 0.03900 0.04473 0.04569 0.04941 0.05028 Eigenvalues --- 0.05136 0.05323 0.05324 0.05369 0.05394 Eigenvalues --- 0.05402 0.05485 0.05487 0.05522 0.05550 Eigenvalues --- 0.05742 0.09736 0.09835 0.13038 0.13373 Eigenvalues --- 0.15926 0.15976 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16574 0.17383 Eigenvalues --- 0.17545 0.17869 0.21824 0.22011 0.22100 Eigenvalues --- 0.22129 0.22707 0.23766 0.23775 0.23801 Eigenvalues --- 0.24326 0.24768 0.24840 0.24939 0.24947 Eigenvalues --- 0.24965 0.24973 0.24993 0.24997 0.27988 Eigenvalues --- 0.28139 0.28766 0.28914 0.28923 0.29028 Eigenvalues --- 0.29074 0.29085 0.31892 0.32301 0.33851 Eigenvalues --- 0.33864 0.33886 0.33887 0.34002 0.34089 Eigenvalues --- 0.34093 0.34101 0.34107 0.34121 0.34157 Eigenvalues --- 0.34163 0.34188 0.34206 0.34206 0.34366 Eigenvalues --- 0.34620 0.34716 0.34747 0.35262 0.35468 Eigenvalues --- 0.35478 0.35728 0.35748 0.35939 0.36176 Eigenvalues --- 0.36422 0.36530 0.37125 0.38553 0.38674 Eigenvalues --- 0.38738 0.40569 0.41623 0.41665 0.43410 Eigenvalues --- 0.44106 0.44961 0.45289 0.45413 0.46094 Eigenvalues --- 0.49297 0.49371 0.63193 0.90542 0.93329 RFO step: Lambda=-4.03617866D-03 EMin= 2.29999953D-03 Quartic linear search produced a step of -0.10533. Iteration 1 RMS(Cart)= 0.06075794 RMS(Int)= 0.00088044 Iteration 2 RMS(Cart)= 0.00265863 RMS(Int)= 0.00013702 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00013702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63602 -0.00167 0.00022 -0.00475 -0.00467 2.63135 R2 2.64584 -0.00408 -0.00089 -0.00227 -0.00322 2.64262 R3 2.73828 -0.00034 -0.00073 0.00415 0.00341 2.74169 R4 2.68591 0.00107 0.00016 0.00168 0.00181 2.68772 R5 2.73407 0.00188 -0.00013 0.00534 0.00520 2.73927 R6 2.62492 0.00009 -0.00002 0.00022 0.00020 2.62512 R7 2.73540 0.00035 0.00029 -0.00070 -0.00029 2.73511 R8 2.76848 -0.00101 -0.00034 -0.00016 -0.00050 2.76798 R9 2.72030 0.00082 -0.00016 0.00270 0.00263 2.72293 R10 2.31468 0.00116 -0.00003 0.00134 0.00130 2.31599 R11 2.93077 -0.00315 -0.00138 -0.00064 -0.00202 2.92875 R12 2.06703 0.00021 0.00001 0.00045 0.00046 2.06749 R13 2.06212 0.00073 -0.00008 0.00239 0.00231 2.06442 R14 2.90193 0.00035 -0.00001 0.00113 0.00112 2.90305 R15 2.89876 -0.00037 -0.00005 -0.00077 -0.00082 2.89794 R16 2.07309 -0.00066 0.00002 -0.00183 -0.00181 2.07128 R17 2.07539 0.00013 -0.00002 0.00046 0.00044 2.07583 R18 2.07058 -0.00005 0.00000 -0.00011 -0.00011 2.07047 R19 2.07166 -0.00002 0.00002 -0.00015 -0.00014 2.07152 R20 2.06937 0.00175 0.00040 0.00188 0.00227 2.07164 R21 2.06963 0.00033 0.00002 0.00071 0.00073 2.07035 R22 2.07157 -0.00015 0.00000 -0.00042 -0.00042 2.07116 R23 2.71004 0.00173 -0.00017 0.00487 0.00471 2.71475 R24 2.32389 -0.00493 0.00025 -0.00650 -0.00625 2.31764 R25 2.64837 -0.00044 0.00005 -0.00136 -0.00130 2.64708 R26 2.77088 -0.00013 0.00002 -0.00045 -0.00043 2.77045 R27 2.73310 0.00001 -0.00001 0.00007 0.00006 2.73316 R28 2.91834 0.00008 0.00000 0.00022 0.00022 2.91856 R29 2.07149 0.00001 0.00000 0.00002 0.00003 2.07151 R30 2.06297 0.00005 0.00000 0.00014 0.00014 2.06311 R31 2.90160 -0.00005 0.00000 -0.00016 -0.00016 2.90144 R32 2.89847 0.00000 0.00000 -0.00003 -0.00003 2.89844 R33 2.06981 -0.00003 0.00000 -0.00009 -0.00009 2.06972 R34 2.07172 -0.00002 0.00000 -0.00006 -0.00006 2.07166 R35 2.07066 -0.00001 0.00000 -0.00001 -0.00001 2.07065 R36 2.07586 0.00001 0.00000 0.00007 0.00006 2.07592 R37 2.07526 0.00002 0.00000 0.00010 0.00009 2.07535 R38 2.07127 0.00000 0.00000 0.00000 0.00000 2.07126 R39 2.07016 0.00001 0.00000 0.00003 0.00003 2.07019 R40 2.62100 -0.00002 0.00000 -0.00005 -0.00005 2.62095 R41 3.32560 -0.00006 0.00001 -0.00022 -0.00021 3.32539 R42 2.67749 -0.00007 0.00001 -0.00018 -0.00017 2.67732 R43 2.04175 -0.00001 0.00000 -0.00005 -0.00004 2.04170 R44 3.25750 -0.00008 0.00001 -0.00026 -0.00025 3.25725 R45 2.59216 0.00006 0.00000 0.00013 0.00013 2.59228 R46 2.04509 0.00000 0.00000 0.00001 0.00001 2.04510 R47 2.04921 -0.00001 0.00000 -0.00002 -0.00002 2.04919 R48 2.62406 0.00127 -0.00007 0.00293 0.00286 2.62693 R49 3.32750 -0.00281 0.00037 -0.01109 -0.01073 3.31678 R50 2.67626 -0.00115 0.00005 -0.00252 -0.00245 2.67381 R51 2.03992 0.00032 0.00115 -0.00691 -0.00576 2.03416 R52 2.58818 0.00115 0.00014 0.00110 0.00126 2.58944 R53 2.04941 0.00012 -0.00004 0.00055 0.00052 2.04993 R54 3.26325 -0.00062 0.00022 -0.00335 -0.00314 3.26010 R55 2.04469 -0.00002 0.00001 -0.00011 -0.00010 2.04458 A1 1.86349 0.00157 0.00032 0.00217 0.00205 1.86554 A2 2.17698 0.01261 0.00166 0.03366 0.03529 2.21227 A3 2.24066 -0.01420 -0.00183 -0.03778 -0.03946 2.20120 A4 1.91536 -0.00077 -0.00048 0.00132 0.00054 1.91590 A5 2.48046 0.00110 0.00054 0.00029 0.00097 2.48143 A6 1.88379 -0.00030 0.00003 -0.00041 -0.00035 1.88343 A7 1.91438 0.00017 -0.00011 0.00068 0.00054 1.91493 A8 1.88587 -0.00030 0.00020 -0.00131 -0.00111 1.88475 A9 2.47794 0.00012 -0.00007 0.00025 0.00020 2.47813 A10 2.31219 -0.00769 -0.00270 -0.00789 -0.01074 2.30145 A11 1.93945 0.00041 0.00033 -0.00068 -0.00067 1.93878 A12 2.02648 0.00732 0.00229 0.01212 0.01429 2.04077 A13 2.00606 -0.00099 -0.00115 0.00188 0.00071 2.00678 A14 1.83407 0.00105 0.00120 0.01139 0.01260 1.84666 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0.00091 0.00090 3.13046 D119 -3.09592 -0.00004 0.00002 -0.00178 -0.00176 -3.09769 D120 0.03656 -0.00001 0.00000 -0.00042 -0.00042 0.03614 D121 -0.02133 -0.00004 0.00004 -0.00204 -0.00201 -0.02333 D122 3.14140 -0.00004 0.00003 -0.00192 -0.00190 3.13951 D123 0.01785 0.00004 -0.00003 0.00180 0.00177 0.01962 D124 -3.11463 0.00001 -0.00001 0.00044 0.00043 -3.11420 D125 3.13617 0.00004 -0.00002 0.00168 0.00165 3.13782 D126 0.00369 0.00001 -0.00001 0.00032 0.00031 0.00400 D127 3.10083 0.00067 -0.00095 0.04483 0.04452 -3.13783 D128 -0.02009 0.00095 -0.00053 0.04382 0.04376 0.02367 D129 0.00287 0.00057 0.00031 0.02472 0.02502 0.02789 D130 -3.11806 0.00084 0.00073 0.02371 0.02425 -3.09380 D131 -3.10159 -0.00156 0.00145 -0.06294 -0.06051 3.12109 D132 -0.00223 -0.00089 -0.00010 -0.03981 -0.03981 -0.04204 D133 -0.00216 0.00020 -0.00044 0.00959 0.00918 0.00701 D134 3.13698 0.00027 -0.00016 0.00550 0.00527 -3.14094 D135 3.11836 -0.00001 -0.00089 0.01110 0.01039 3.12875 D136 -0.02569 0.00006 -0.00061 0.00701 0.00649 -0.01920 D137 0.00037 -0.00089 0.00035 -0.04044 -0.04022 -0.03985 D138 3.13708 0.00008 0.00019 -0.00021 -0.00004 3.13703 D139 -3.13877 -0.00096 0.00007 -0.03635 -0.03632 3.10810 D140 -0.00206 0.00001 -0.00009 0.00388 0.00386 0.00179 D141 0.00107 0.00103 -0.00014 0.04629 0.04637 0.04744 D142 -3.13612 0.00015 0.00000 0.01007 0.01012 -3.12600 Item Value Threshold Converged? Maximum Force 0.014201 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.290679 0.001800 NO RMS Displacement 0.061165 0.001200 NO Predicted change in Energy=-2.319494D-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 -1.731637 0.366696 -0.131250 2 6 0 -0.377597 0.567399 0.124120 3 6 0 0.328897 -0.656518 -0.036416 4 7 0 -1.885094 -0.980376 -0.473913 5 8 0 -0.522579 -2.870456 -0.674117 6 6 0 -3.071683 -1.780856 -0.784944 7 6 0 -3.568723 -2.689632 0.367896 8 1 0 -2.779150 -2.440153 -1.607586 9 1 0 -3.853858 -1.116300 -1.159118 10 6 0 -4.702057 -3.580184 -0.163577 11 1 0 -5.575068 -2.981594 -0.457184 12 1 0 -5.031829 -4.288864 0.604188 13 1 0 -4.382861 -4.159612 -1.037667 14 6 0 -4.002509 -1.954501 1.641906 15 1 0 -2.717510 -3.331854 0.621585 16 1 0 -4.895087 -1.339328 1.478617 17 1 0 -3.210116 -1.307707 2.034432 18 1 0 -4.254170 -2.679926 2.423993 19 6 0 0.589891 1.604877 0.422155 20 7 0 1.857780 0.930580 0.382738 21 6 0 1.691877 -0.434078 0.113756 22 8 0 0.488220 2.795730 0.697276 23 6 0 3.031269 1.641214 0.899704 24 6 0 3.550630 2.768110 -0.019892 25 1 0 2.731124 2.094674 1.851510 26 1 0 3.810314 0.907788 1.116720 27 6 0 4.664342 3.536038 0.706274 28 1 0 4.315015 3.941454 1.663054 29 1 0 5.017922 4.375797 0.097642 30 1 0 5.528271 2.888811 0.909967 31 6 0 4.019891 2.280632 -1.396361 32 1 0 2.706215 3.449693 -0.168124 33 1 0 4.951088 1.702643 -1.326303 34 1 0 4.223148 3.133925 -2.053581 35 1 0 3.264830 1.656974 -1.887326 36 6 0 2.769843 -1.392466 0.007259 37 6 0 4.109125 -1.205714 -0.301072 38 16 0 2.445925 -3.104410 0.254125 39 6 0 4.098479 -3.507937 -0.023808 40 6 0 4.860582 -2.406625 -0.320602 41 1 0 4.532137 -0.242896 -0.548768 42 1 0 5.919053 -2.450543 -0.552106 43 6 0 -2.768682 1.380821 -0.163344 44 6 0 -4.147013 1.246856 -0.042248 45 6 0 -4.853126 2.469995 -0.127873 46 1 0 -4.633775 0.300816 0.121365 47 6 0 -4.015495 3.536723 -0.323085 48 1 0 -5.932106 2.554236 -0.054102 49 16 0 -2.352931 3.076587 -0.342583 50 1 0 -4.277694 4.581123 -0.428376 51 6 0 -0.625025 -1.676842 -0.415652 52 1 0 4.414610 -4.541668 0.027781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2019086 0.1208533 0.0792226 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 2966.5870210409 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= 3.85D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001014 0.000662 0.004120 Ang= 0.49 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) = -1909.12250131 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 0.003128112 0.005108357 -0.004252778 2 6 0.000631804 -0.000093469 -0.001256244 3 6 -0.000649952 0.000035618 -0.000169534 4 7 0.000193027 -0.004656790 0.006972167 5 8 -0.000335319 -0.000309570 0.001314127 6 6 -0.000646248 0.002857036 0.000544849 7 6 -0.000260379 0.000272284 -0.001485959 8 1 0.000368597 0.000889505 -0.000628226 9 1 -0.000282062 -0.000260995 0.000804358 10 6 0.000220408 -0.000287551 -0.000024740 11 1 0.000080919 -0.000004958 -0.000009612 12 1 -0.000047079 -0.000039618 -0.000003882 13 1 -0.000017301 -0.000022357 -0.000017412 14 6 0.001184173 0.000473412 -0.000360905 15 1 -0.000230957 -0.000668774 0.000081121 16 1 -0.000621683 0.000202677 -0.000223264 17 1 -0.000138239 0.000293623 -0.000245776 18 1 0.000362260 -0.000034703 0.000201258 19 6 -0.000567754 -0.000136413 0.001972444 20 7 0.000217967 -0.000971471 -0.000152641 21 6 -0.000100397 0.000591593 0.000480524 22 8 -0.000015453 -0.000074442 -0.000594242 23 6 -0.000085096 0.000101488 -0.000354906 24 6 0.000097328 0.000081745 0.000047651 25 1 0.000036403 0.000013164 0.000038952 26 1 -0.000017329 -0.000019862 0.000022805 27 6 0.000016133 -0.000004063 -0.000014002 28 1 0.000014402 0.000019749 0.000009232 29 1 0.000009205 0.000013113 0.000011743 30 1 0.000004042 0.000008502 -0.000002253 31 6 -0.000022678 0.000024310 -0.000015823 32 1 0.000055080 -0.000044457 -0.000029408 33 1 0.000009956 0.000055599 -0.000031527 34 1 -0.000002361 0.000005567 0.000008513 35 1 -0.000013852 0.000009757 0.000000059 36 6 -0.000060378 -0.000176991 0.000140676 37 6 -0.000009003 0.000041588 0.000102094 38 16 0.000123835 0.000079046 0.000033357 39 6 -0.000028230 -0.000062312 -0.000054214 40 6 -0.000008790 -0.000019253 0.000062559 41 1 0.000007867 -0.000075261 0.000039100 42 1 -0.000003376 -0.000009365 -0.000003888 43 6 -0.004896503 -0.005854627 0.003317241 44 6 0.002759181 -0.000112412 -0.002102074 45 6 -0.000072783 0.000075324 -0.001383423 46 1 -0.001381249 -0.001847272 0.000786160 47 6 0.001556126 0.001898239 0.001328274 48 1 0.000349569 -0.000258275 -0.000065577 49 16 -0.000602809 0.001854569 -0.001508082 50 1 -0.000320888 0.000284868 0.000371654 51 6 0.000009468 0.000756598 -0.003679078 52 1 0.000002285 -0.000002067 -0.000021449 ------------------------------------------------------------------- Cartesian Forces: Max 0.006972167 RMS 0.001314076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005442954 RMS 0.000727656 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= -2.36D-03 DEPred=-2.32D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 2.5227D-01 8.6995D-01 Trust test= 1.02D+00 RLast= 2.90D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00295 0.00297 0.00319 Eigenvalues --- 0.00321 0.00814 0.01064 0.01105 0.01325 Eigenvalues --- 0.01338 0.01379 0.01426 0.01477 0.01513 Eigenvalues --- 0.01561 0.01586 0.01652 0.01688 0.01706 Eigenvalues --- 0.01773 0.01817 0.01982 0.02019 0.02023 Eigenvalues --- 0.02061 0.02104 0.02109 0.02116 0.02211 Eigenvalues --- 0.02249 0.02252 0.02573 0.03329 0.03342 Eigenvalues --- 0.03899 0.04483 0.04568 0.04972 0.05029 Eigenvalues --- 0.05133 0.05324 0.05325 0.05337 0.05391 Eigenvalues --- 0.05395 0.05485 0.05486 0.05510 0.05549 Eigenvalues --- 0.05658 0.09736 0.09836 0.13038 0.13303 Eigenvalues --- 0.15334 0.15978 0.15994 0.15996 0.15999 Eigenvalues --- 0.15999 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 0.16570 0.17337 Eigenvalues --- 0.17382 0.17671 0.18226 0.22013 0.22078 Eigenvalues --- 0.22128 0.22543 0.23775 0.23843 0.23928 Eigenvalues --- 0.24404 0.24780 0.24897 0.24957 0.24974 Eigenvalues --- 0.24988 0.24993 0.24996 0.25129 0.28028 Eigenvalues --- 0.28139 0.28913 0.28923 0.29028 0.29074 Eigenvalues --- 0.29084 0.29367 0.31917 0.32301 0.33851 Eigenvalues --- 0.33887 0.33887 0.33898 0.34009 0.34089 Eigenvalues --- 0.34093 0.34102 0.34107 0.34121 0.34157 Eigenvalues --- 0.34163 0.34188 0.34206 0.34207 0.34365 Eigenvalues --- 0.34620 0.34720 0.34803 0.35305 0.35468 Eigenvalues --- 0.35486 0.35728 0.35753 0.35940 0.36177 Eigenvalues --- 0.36476 0.36567 0.37234 0.38634 0.38704 Eigenvalues --- 0.38740 0.40616 0.41623 0.41787 0.43781 Eigenvalues --- 0.44201 0.44755 0.45412 0.45679 0.46101 Eigenvalues --- 0.49297 0.49419 0.66950 0.90544 0.93327 RFO step: Lambda=-2.14681509D-03 EMin= 2.30020919D-03 Quartic linear search produced a step of 0.10839. Iteration 1 RMS(Cart)= 0.05754328 RMS(Int)= 0.00110391 Iteration 2 RMS(Cart)= 0.00240734 RMS(Int)= 0.00024902 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00024902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63135 -0.00015 -0.00051 -0.00179 -0.00239 2.62896 R2 2.64262 -0.00103 -0.00035 -0.00430 -0.00455 2.63808 R3 2.74169 -0.00090 0.00037 -0.00195 -0.00158 2.74011 R4 2.68772 0.00049 0.00020 0.00224 0.00228 2.69000 R5 2.73927 -0.00033 0.00056 0.00049 0.00108 2.74034 R6 2.62512 -0.00010 0.00002 -0.00017 -0.00017 2.62495 R7 2.73511 0.00036 -0.00003 0.00146 0.00141 2.73652 R8 2.76798 -0.00176 -0.00005 -0.00564 -0.00570 2.76228 R9 2.72293 -0.00132 0.00029 -0.00312 -0.00266 2.72027 R10 2.31599 0.00002 0.00014 0.00039 0.00053 2.31652 R11 2.92875 -0.00184 -0.00022 -0.00851 -0.00873 2.92002 R12 2.06749 0.00001 0.00005 0.00018 0.00023 2.06772 R13 2.06442 -0.00022 0.00025 -0.00004 0.00021 2.06463 R14 2.90305 0.00005 0.00012 0.00049 0.00061 2.90366 R15 2.89794 -0.00026 -0.00009 -0.00123 -0.00132 2.89662 R16 2.07128 0.00022 -0.00020 0.00021 0.00002 2.07129 R17 2.07583 -0.00007 0.00005 -0.00009 -0.00004 2.07579 R18 2.07047 0.00004 -0.00001 0.00009 0.00007 2.07054 R19 2.07152 0.00002 -0.00001 0.00002 0.00001 2.07153 R20 2.07164 0.00065 0.00025 0.00300 0.00325 2.07489 R21 2.07035 0.00000 0.00008 0.00021 0.00029 2.07065 R22 2.07116 0.00009 -0.00005 0.00017 0.00012 2.07128 R23 2.71475 0.00052 0.00051 0.00270 0.00323 2.71798 R24 2.31764 -0.00020 -0.00068 -0.00197 -0.00265 2.31499 R25 2.64708 -0.00041 -0.00014 -0.00129 -0.00145 2.64563 R26 2.77045 0.00010 -0.00005 0.00018 0.00014 2.77059 R27 2.73316 0.00014 0.00001 0.00042 0.00042 2.73358 R28 2.91856 0.00020 0.00002 0.00081 0.00084 2.91940 R29 2.07151 0.00003 0.00000 0.00010 0.00010 2.07161 R30 2.06311 0.00001 0.00001 0.00006 0.00007 2.06318 R31 2.90144 0.00005 -0.00002 0.00014 0.00012 2.90156 R32 2.89844 0.00000 0.00000 0.00001 0.00001 2.89845 R33 2.06972 -0.00007 -0.00001 -0.00024 -0.00025 2.06947 R34 2.07166 0.00001 -0.00001 0.00001 0.00000 2.07166 R35 2.07065 0.00001 0.00000 0.00002 0.00002 2.07067 R36 2.07592 0.00000 0.00001 0.00001 0.00002 2.07594 R37 2.07535 -0.00002 0.00001 -0.00004 -0.00003 2.07532 R38 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 R39 2.07019 0.00001 0.00000 0.00003 0.00003 2.07022 R40 2.62095 -0.00001 -0.00001 -0.00003 -0.00003 2.62092 R41 3.32539 -0.00003 -0.00002 -0.00017 -0.00019 3.32520 R42 2.67732 0.00006 -0.00002 0.00010 0.00008 2.67740 R43 2.04170 -0.00007 0.00000 -0.00023 -0.00024 2.04146 R44 3.25725 -0.00006 -0.00003 -0.00028 -0.00031 3.25694 R45 2.59228 -0.00003 0.00001 -0.00004 -0.00002 2.59226 R46 2.04510 0.00000 0.00000 0.00001 0.00001 2.04511 R47 2.04919 0.00000 0.00000 -0.00001 -0.00002 2.04917 R48 2.62693 -0.00174 0.00031 -0.00323 -0.00286 2.62407 R49 3.31678 0.00251 -0.00116 0.00593 0.00477 3.32155 R50 2.67381 0.00123 -0.00027 0.00235 0.00213 2.67594 R51 2.03416 0.00238 -0.00062 0.00613 0.00550 2.03966 R52 2.58944 0.00113 0.00014 0.00297 0.00308 2.59252 R53 2.04993 -0.00037 0.00006 -0.00099 -0.00093 2.04899 R54 3.26010 -0.00110 -0.00034 -0.00419 -0.00460 3.25551 R55 2.04458 0.00031 -0.00001 0.00091 0.00090 2.04548 A1 1.86554 0.00015 0.00022 0.00159 0.00164 1.86718 A2 2.21227 0.00537 0.00383 0.03640 0.03998 2.25225 A3 2.20120 -0.00544 -0.00428 -0.03403 -0.03874 2.16246 A4 1.91590 -0.00090 0.00006 -0.00375 -0.00387 1.91203 A5 2.48143 0.00081 0.00011 0.00431 0.00441 2.48584 A6 1.88343 0.00010 -0.00004 0.00049 0.00050 1.88394 A7 1.91493 -0.00018 0.00006 -0.00069 -0.00067 1.91426 A8 1.88475 0.00053 -0.00012 0.00296 0.00279 1.88754 A9 2.47813 -0.00034 0.00002 -0.00135 -0.00129 2.47684 A10 2.30145 -0.00387 -0.00116 -0.01947 -0.02165 2.27980 A11 1.93878 0.00108 -0.00007 0.00435 0.00379 1.94257 A12 2.04077 0.00283 0.00155 0.01953 0.02004 2.06081 A13 2.00678 -0.00074 0.00008 -0.00475 -0.00469 2.00209 A14 1.84666 -0.00041 0.00137 -0.00090 0.00048 1.84714 A15 1.89684 0.00063 -0.00203 -0.00190 -0.00396 1.89289 A16 1.86681 0.00093 0.00008 0.00918 0.00926 1.87607 A17 1.96260 -0.00030 0.00034 -0.00291 -0.00261 1.95999 A18 1.87600 -0.00010 0.00034 0.00212 0.00247 1.87847 A19 1.89566 0.00091 -0.00010 0.00636 0.00629 1.90195 A20 2.01263 -0.00197 0.00016 -0.01459 -0.01444 1.99819 A21 1.84074 0.00047 -0.00035 0.00232 0.00196 1.84271 A22 1.93545 0.00095 0.00005 0.00718 0.00726 1.94271 A23 1.88950 -0.00073 0.00024 -0.00298 -0.00276 1.88674 A24 1.88417 0.00036 -0.00001 0.00176 0.00173 1.88591 A25 1.94216 -0.00007 0.00012 -0.00028 -0.00016 1.94200 A26 1.93326 0.00008 -0.00006 0.00049 0.00042 1.93368 A27 1.94707 0.00003 0.00013 0.00053 0.00066 1.94773 A28 1.87607 0.00000 -0.00005 -0.00007 -0.00012 1.87595 A29 1.88213 0.00000 -0.00009 -0.00049 -0.00058 1.88154 A30 1.88022 -0.00004 -0.00005 -0.00022 -0.00027 1.87995 A31 1.95581 -0.00027 0.00060 -0.00079 -0.00019 1.95562 A32 1.95635 -0.00003 0.00008 -0.00050 -0.00042 1.95593 A33 1.91823 0.00013 -0.00033 0.00091 0.00058 1.91881 A34 1.88700 0.00004 0.00008 -0.00075 -0.00067 1.88633 A35 1.86581 0.00015 -0.00056 0.00061 0.00004 1.86585 A36 1.87671 -0.00001 0.00009 0.00061 0.00070 1.87741 A37 1.82087 -0.00013 -0.00018 -0.00107 -0.00134 1.81953 A38 2.32642 0.00001 0.00010 0.00059 0.00056 2.32698 A39 2.13539 0.00013 0.00014 0.00125 0.00126 2.13666 A40 1.93694 0.00004 0.00007 0.00026 0.00031 1.93724 A41 2.05924 -0.00009 -0.00007 -0.00048 -0.00053 2.05870 A42 2.25847 0.00005 0.00020 0.00081 0.00101 2.25947 A43 1.86812 0.00017 0.00014 0.00098 0.00106 1.86918 A44 2.23598 -0.00033 -0.00009 -0.00163 -0.00170 2.23428 A45 2.17903 0.00017 -0.00004 0.00064 0.00062 2.17965 A46 1.99642 0.00022 0.00001 0.00123 0.00123 1.99765 A47 1.86244 -0.00001 -0.00006 0.00006 -0.00001 1.86243 A48 1.89192 -0.00013 0.00006 -0.00045 -0.00039 1.89153 A49 1.88309 -0.00012 -0.00005 -0.00092 -0.00096 1.88213 A50 1.94826 0.00001 0.00001 0.00037 0.00038 1.94864 A51 1.87620 0.00001 0.00003 -0.00039 -0.00036 1.87584 A52 1.90419 -0.00001 -0.00001 0.00042 0.00041 1.90460 A53 1.98814 0.00011 0.00000 0.00105 0.00106 1.98920 A54 1.84979 -0.00004 -0.00005 -0.00059 -0.00064 1.84915 A55 1.94065 -0.00006 -0.00001 -0.00006 -0.00007 1.94058 A56 1.88810 0.00004 0.00003 0.00005 0.00008 1.88818 A57 1.88831 -0.00005 0.00004 -0.00096 -0.00092 1.88740 A58 1.94615 0.00003 -0.00002 0.00016 0.00013 1.94628 A59 1.93336 0.00001 -0.00001 0.00002 0.00001 1.93337 A60 1.94279 0.00000 0.00001 0.00003 0.00003 1.94283 A61 1.87987 -0.00002 0.00001 -0.00015 -0.00015 1.87973 A62 1.88247 -0.00001 0.00002 0.00003 0.00004 1.88251 A63 1.87628 -0.00001 0.00001 -0.00010 -0.00009 1.87620 A64 1.94920 0.00004 0.00000 0.00036 0.00036 1.94956 A65 1.92562 -0.00003 0.00002 -0.00027 -0.00025 1.92536 A66 1.95224 -0.00001 0.00000 0.00002 0.00002 1.95226 A67 1.86579 -0.00002 -0.00001 -0.00034 -0.00035 1.86544 A68 1.88955 0.00001 0.00000 0.00033 0.00033 1.88988 A69 1.87788 0.00001 -0.00001 -0.00013 -0.00014 1.87775 A70 2.27424 0.00017 0.00000 0.00074 0.00075 2.27498 A71 2.09108 -0.00009 -0.00002 -0.00043 -0.00045 2.09062 A72 1.91764 -0.00008 0.00002 -0.00027 -0.00025 1.91739 A73 1.98352 0.00002 -0.00001 0.00009 0.00008 1.98359 A74 2.15200 0.00002 0.00000 0.00016 0.00016 2.15216 A75 2.14664 -0.00005 0.00002 -0.00027 -0.00025 2.14639 A76 1.59945 0.00010 -0.00002 0.00041 0.00039 1.59984 A77 1.96013 -0.00007 0.00002 -0.00026 -0.00025 1.95988 A78 2.08978 0.00004 -0.00001 0.00019 0.00018 2.08996 A79 2.23305 0.00003 -0.00001 0.00011 0.00010 2.23315 A80 1.96369 0.00003 -0.00001 0.00013 0.00012 1.96381 A81 2.15916 0.00000 0.00001 0.00000 0.00001 2.15917 A82 2.16031 -0.00002 0.00001 -0.00014 -0.00013 2.16018 A83 2.26457 0.00061 0.00602 0.01702 0.02290 2.28747 A84 2.10398 -0.00076 -0.00640 -0.01879 -0.02532 2.07866 A85 1.91439 0.00017 0.00045 0.00247 0.00260 1.91699 A86 1.98913 -0.00074 0.00019 -0.00317 -0.00314 1.98599 A87 2.14874 0.00079 0.00173 0.00881 0.01051 2.15925 A88 2.14513 -0.00005 -0.00192 -0.00602 -0.00795 2.13718 A89 1.95683 0.00119 -0.00124 0.00352 0.00200 1.95884 A90 2.16446 -0.00082 0.00061 -0.00323 -0.00264 2.16181 A91 2.16188 -0.00037 0.00063 -0.00014 0.00047 2.16235 A92 1.96392 -0.00099 0.00110 -0.00043 0.00032 1.96425 A93 2.23596 0.00022 -0.00067 -0.00159 -0.00221 2.23375 A94 2.08278 0.00079 -0.00049 0.00275 0.00231 2.08510 A95 1.59906 0.00043 -0.00066 0.00071 -0.00035 1.59871 A96 1.81957 -0.00085 -0.00005 -0.00408 -0.00463 1.81494 A97 2.32779 0.00062 -0.00004 0.00324 0.00232 2.33011 A98 2.13568 0.00025 0.00015 0.00205 0.00126 2.13694 D1 -0.01507 0.00044 -0.00491 0.01806 0.01307 -0.00200 D2 3.03722 0.00064 -0.00283 0.03743 0.03488 3.07211 D3 -3.06284 -0.00007 -0.00169 -0.02387 -0.02692 -3.08976 D4 -0.01055 0.00013 0.00040 -0.00451 -0.00510 -0.01565 D5 3.08800 0.00010 0.01014 0.03195 0.04137 3.12937 D6 0.02137 -0.00086 0.00580 -0.04458 -0.03880 -0.01743 D7 -0.14665 0.00135 0.00733 0.07839 0.08406 -0.06260 D8 3.06990 0.00039 0.00300 0.00187 0.00388 3.07378 D9 -2.79541 -0.00059 -0.00835 -0.05877 -0.06695 -2.86236 D10 0.31981 -0.00003 -0.00583 -0.02104 -0.02691 0.29290 D11 0.45739 -0.00164 -0.00478 -0.11136 -0.11611 0.34128 D12 -2.71058 -0.00108 -0.00226 -0.07364 -0.07607 -2.78665 D13 3.05927 0.00029 0.00195 0.02159 0.02355 3.08282 D14 0.00350 0.00016 0.00228 0.01443 0.01674 0.02024 D15 -0.02482 0.00011 0.00060 0.00883 0.00928 -0.01554 D16 -3.08059 -0.00003 0.00093 0.00167 0.00247 -3.07813 D17 -3.02392 -0.00009 -0.00324 -0.01810 -0.02159 -3.04550 D18 0.15225 -0.00048 -0.00493 -0.04461 -0.04979 0.10246 D19 0.02937 0.00008 -0.00117 0.00092 -0.00012 0.02925 D20 -3.07766 -0.00032 -0.00287 -0.02559 -0.02832 -3.10598 D21 0.00925 -0.00026 0.00025 -0.01514 -0.01479 -0.00555 D22 -3.12144 -0.00026 0.00005 -0.01326 -0.01313 -3.13458 D23 3.01807 0.00003 -0.00026 -0.00365 -0.00391 3.01417 D24 -0.11262 0.00003 -0.00046 -0.00177 -0.00225 -0.11486 D25 0.00907 -0.00066 0.00121 -0.03949 -0.03819 -0.02912 D26 3.13227 0.00080 -0.00511 0.03911 0.03365 -3.11727 D27 -3.00112 -0.00092 0.00171 -0.05070 -0.04882 -3.04995 D28 0.12208 0.00055 -0.00461 0.02791 0.02301 0.14509 D29 -1.77355 -0.00066 -0.00088 -0.09350 -0.09442 -1.86797 D30 2.45369 -0.00113 -0.00193 -0.10159 -0.10356 2.35013 D31 0.44351 -0.00111 -0.00208 -0.10270 -0.10479 0.33873 D32 1.28958 0.00026 0.00357 -0.01404 -0.01046 1.27912 D33 -0.76636 -0.00020 0.00251 -0.02213 -0.01960 -0.78596 D34 -2.77653 -0.00018 0.00236 -0.02324 -0.02083 -2.79737 D35 -0.01885 0.00095 -0.00434 0.05222 0.04778 0.02894 D36 3.13858 -0.00032 0.00110 -0.01546 -0.01397 3.12461 D37 -3.09784 0.00046 -0.00778 -0.00994 -0.01930 -3.11714 D38 0.05958 -0.00081 -0.00234 -0.07761 -0.08105 -0.02147 D39 -3.02405 0.00032 -0.00141 -0.00810 -0.00951 -3.03355 D40 1.07501 -0.00022 -0.00152 -0.01199 -0.01350 1.06152 D41 -1.00183 0.00015 -0.00136 -0.00737 -0.00872 -1.01054 D42 -0.97949 0.00002 0.00039 -0.00574 -0.00536 -0.98485 D43 3.11957 -0.00053 0.00028 -0.00964 -0.00935 3.11022 D44 1.04273 -0.00016 0.00044 -0.00501 -0.00457 1.03816 D45 1.07597 0.00032 0.00105 0.00098 0.00201 1.07798 D46 -1.10816 -0.00022 0.00094 -0.00292 -0.00198 -1.11014 D47 3.09818 0.00014 0.00110 0.00170 0.00280 3.10099 D48 -1.12685 0.00063 -0.00019 0.00652 0.00632 -1.12053 D49 3.07042 0.00062 -0.00016 0.00647 0.00630 3.07672 D50 0.97603 0.00060 -0.00014 0.00606 0.00591 0.98194 D51 1.10192 -0.00055 -0.00001 -0.00241 -0.00241 1.09951 D52 -0.98400 -0.00056 0.00002 -0.00246 -0.00243 -0.98643 D53 -3.07839 -0.00058 0.00004 -0.00287 -0.00282 -3.08120 D54 -3.11730 -0.00001 0.00014 0.00208 0.00222 -3.11508 D55 1.07997 -0.00002 0.00017 0.00203 0.00220 1.08217 D56 -1.01442 -0.00004 0.00020 0.00162 0.00182 -1.01260 D57 1.15381 0.00040 0.00270 0.04823 0.05092 1.20473 D58 -0.97155 0.00056 0.00210 0.05014 0.05224 -0.91932 D59 -3.05748 0.00050 0.00215 0.04909 0.05124 -3.00624 D60 -1.00956 -0.00009 0.00266 0.04505 0.04773 -0.96184 D61 -3.13492 0.00007 0.00207 0.04696 0.04904 -3.08588 D62 1.06234 0.00002 0.00212 0.04591 0.04804 1.11038 D63 -3.07676 0.00004 0.00235 0.04347 0.04582 -3.03094 D64 1.08107 0.00019 0.00176 0.04538 0.04713 1.12820 D65 -1.00486 0.00014 0.00181 0.04433 0.04614 -0.95872 D66 -0.02462 -0.00024 0.00136 -0.01040 -0.00911 -0.03373 D67 -2.93578 -0.00025 0.00053 -0.01286 -0.01238 -2.94816 D68 3.08719 0.00009 0.00283 0.01243 0.01518 3.10237 D69 0.17603 0.00009 0.00199 0.00997 0.01191 0.18794 D70 0.01019 0.00031 -0.00103 0.01600 0.01497 0.02516 D71 3.14133 0.00031 -0.00084 0.01418 0.01336 -3.12850 D72 2.88771 0.00030 -0.00012 0.01859 0.01844 2.90615 D73 -0.26434 0.00030 0.00006 0.01677 0.01683 -0.24751 D74 -1.28972 0.00008 0.00033 0.00654 0.00685 -1.28286 D75 0.79122 0.00006 0.00024 0.00616 0.00638 0.79760 D76 2.80729 0.00001 0.00027 0.00552 0.00577 2.81306 D77 2.13149 0.00008 -0.00065 0.00369 0.00306 2.13454 D78 -2.07076 0.00006 -0.00074 0.00331 0.00259 -2.06818 D79 -0.05469 0.00001 -0.00071 0.00267 0.00197 -0.05272 D80 2.71289 0.00010 0.00051 0.00566 0.00618 2.71907 D81 -0.40283 0.00005 0.00048 0.00321 0.00371 -0.39913 D82 -0.41600 0.00009 0.00028 0.00785 0.00812 -0.40788 D83 2.75146 0.00005 0.00026 0.00540 0.00564 2.75711 D84 3.02416 0.00004 -0.00019 0.00387 0.00368 3.02784 D85 -1.07926 0.00004 -0.00020 0.00488 0.00468 -1.07458 D86 0.99479 0.00002 -0.00019 0.00391 0.00373 0.99851 D87 0.95488 -0.00001 -0.00008 0.00368 0.00360 0.95848 D88 3.13465 -0.00001 -0.00009 0.00469 0.00460 3.13925 D89 -1.07449 -0.00003 -0.00008 0.00372 0.00365 -1.07085 D90 -1.10283 0.00004 -0.00009 0.00451 0.00442 -1.09841 D91 1.07694 0.00005 -0.00011 0.00553 0.00542 1.08236 D92 -3.13220 0.00002 -0.00009 0.00455 0.00446 -3.12774 D93 -0.99737 0.00004 0.00001 0.00081 0.00082 -0.99655 D94 -3.09077 0.00004 0.00003 0.00088 0.00091 -3.08986 D95 1.10575 0.00005 0.00002 0.00097 0.00099 1.10674 D96 3.07859 -0.00006 0.00002 -0.00081 -0.00079 3.07779 D97 0.98518 -0.00006 0.00003 -0.00074 -0.00070 0.98447 D98 -1.10148 -0.00005 0.00003 -0.00065 -0.00063 -1.10210 D99 1.00740 0.00001 -0.00004 0.00036 0.00032 1.00772 D100 -1.08600 0.00001 -0.00003 0.00043 0.00041 -1.08560 D101 3.11052 0.00002 -0.00003 0.00052 0.00049 3.11101 D102 -1.22666 -0.00004 -0.00004 -0.00290 -0.00294 -1.22960 D103 2.98399 -0.00002 -0.00004 -0.00254 -0.00257 2.98142 D104 0.89429 -0.00001 -0.00003 -0.00221 -0.00224 0.89205 D105 0.93351 -0.00001 -0.00006 -0.00159 -0.00165 0.93186 D106 -1.13902 0.00001 -0.00005 -0.00123 -0.00128 -1.14030 D107 3.05446 0.00003 -0.00005 -0.00090 -0.00095 3.05351 D108 3.00456 -0.00003 0.00000 -0.00216 -0.00216 3.00241 D109 0.93203 -0.00001 0.00000 -0.00179 -0.00179 0.93024 D110 -1.15767 0.00001 0.00000 -0.00146 -0.00146 -1.15913 D111 -3.13159 0.00001 -0.00013 0.00018 0.00005 -3.13154 D112 -0.03743 0.00000 0.00001 -0.00022 -0.00021 -0.03764 D113 -0.01387 0.00004 -0.00011 0.00244 0.00233 -0.01154 D114 3.08029 0.00004 0.00003 0.00204 0.00207 3.08237 D115 3.14149 -0.00002 0.00020 -0.00096 -0.00076 3.14074 D116 0.02088 -0.00006 0.00019 -0.00296 -0.00278 0.01810 D117 -0.00336 0.00000 -0.00005 -0.00037 -0.00042 -0.00378 D118 3.13046 -0.00002 0.00010 -0.00111 -0.00102 3.12945 D119 -3.09769 0.00000 -0.00019 0.00001 -0.00018 -3.09786 D120 0.03614 -0.00001 -0.00005 -0.00073 -0.00077 0.03537 D121 -0.02333 0.00006 -0.00022 0.00283 0.00261 -0.02072 D122 3.13951 0.00003 -0.00021 0.00135 0.00114 3.14065 D123 0.01962 -0.00004 0.00019 -0.00195 -0.00176 0.01786 D124 -3.11420 -0.00003 0.00005 -0.00121 -0.00117 -3.11537 D125 3.13782 -0.00001 0.00018 -0.00032 -0.00014 3.13768 D126 0.00400 0.00001 0.00003 0.00042 0.00045 0.00445 D127 -3.13783 -0.00005 0.00483 0.00383 0.00916 -3.12867 D128 0.02367 0.00025 0.00474 0.02503 0.03026 0.05393 D129 0.02789 -0.00055 0.00271 -0.03038 -0.02766 0.00022 D130 -3.09380 -0.00025 0.00263 -0.00919 -0.00656 -3.10036 D131 3.12109 0.00041 -0.00656 0.01431 0.00865 3.12973 D132 -0.04204 0.00088 -0.00432 0.04540 0.04114 -0.00090 D133 0.00701 -0.00027 0.00099 -0.00725 -0.00619 0.00082 D134 -3.14094 0.00024 0.00057 0.01957 0.02008 -3.12086 D135 3.12875 -0.00056 0.00113 -0.02820 -0.02676 3.10199 D136 -0.01920 -0.00005 0.00070 -0.00138 -0.00049 -0.01969 D137 -0.03985 0.00097 -0.00436 0.04273 0.03833 -0.00151 D138 3.13703 0.00032 0.00000 0.01810 0.01812 -3.12804 D139 3.10810 0.00047 -0.00394 0.01597 0.01206 3.12016 D140 0.00179 -0.00019 0.00042 -0.00867 -0.00815 -0.00636 D141 0.04744 -0.00113 0.00503 -0.05122 -0.04605 0.00140 D142 -3.12600 -0.00054 0.00110 -0.02907 -0.02784 3.12935 Item Value Threshold Converged? Maximum Force 0.005443 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.254324 0.001800 NO RMS Displacement 0.057873 0.001200 NO Predicted change in Energy=-1.231474D-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 -1.715051 0.389247 -0.137094 2 6 0 -0.359783 0.590676 0.103891 3 6 0 0.340648 -0.637909 -0.058244 4 7 0 -1.876620 -0.960724 -0.453821 5 8 0 -0.523295 -2.854387 -0.678445 6 6 0 -3.079488 -1.724231 -0.780693 7 6 0 -3.556422 -2.685531 0.331108 8 1 0 -2.819308 -2.332599 -1.652158 9 1 0 -3.860680 -1.024508 -1.086965 10 6 0 -4.725210 -3.527398 -0.203848 11 1 0 -5.594679 -2.898438 -0.438478 12 1 0 -5.044469 -4.266373 0.539465 13 1 0 -4.447944 -4.069542 -1.115369 14 6 0 -3.923428 -1.998106 1.651071 15 1 0 -2.711748 -3.357597 0.521491 16 1 0 -4.834619 -1.392179 1.560800 17 1 0 -3.118633 -1.349769 2.015223 18 1 0 -4.116707 -2.751225 2.423621 19 6 0 0.612869 1.622878 0.406180 20 7 0 1.877908 0.939611 0.367405 21 6 0 1.703294 -0.424827 0.106949 22 8 0 0.519325 2.817909 0.658903 23 6 0 3.057494 1.648075 0.873565 24 6 0 3.575429 2.770941 -0.052486 25 1 0 2.765570 2.106058 1.825823 26 1 0 3.835051 0.912342 1.088289 27 6 0 4.700451 3.533421 0.662024 28 1 0 4.362864 3.941736 1.621784 29 1 0 5.052649 4.370694 0.049162 30 1 0 5.562834 2.881686 0.857791 31 6 0 4.028257 2.280572 -1.433428 32 1 0 2.733560 3.456988 -0.193469 33 1 0 4.958013 1.699205 -1.373146 34 1 0 4.227913 3.132731 -2.093215 35 1 0 3.265475 1.659819 -1.916107 36 6 0 2.773673 -1.393855 0.018738 37 6 0 4.119534 -1.221478 -0.268525 38 16 0 2.429308 -3.101570 0.266487 39 6 0 4.081009 -3.523099 0.012220 40 6 0 4.858803 -2.430124 -0.274456 41 1 0 4.556470 -0.263711 -0.511027 42 1 0 5.920112 -2.485411 -0.489944 43 6 0 -2.794786 1.357025 -0.146667 44 6 0 -4.171875 1.187827 -0.090132 45 6 0 -4.899082 2.401821 -0.140890 46 1 0 -4.653510 0.228463 0.022218 47 6 0 -4.076867 3.495813 -0.237107 48 1 0 -5.980539 2.460872 -0.089651 49 16 0 -2.408420 3.067633 -0.265026 50 1 0 -4.359482 4.539774 -0.280870 51 6 0 -0.615346 -1.654477 -0.445114 52 1 0 4.385618 -4.559949 0.070251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2034322 0.1201684 0.0790766 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 2966.8951710631 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= 3.69D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000829 -0.001122 -0.000534 Ang= -0.17 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) = -1909.12264777 A.U. after 13 cycles NFock= 13 Conv=0.73D-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 -0.003920348 0.000030131 -0.002104794 2 6 0.001226318 0.001532719 -0.000700664 3 6 -0.000420755 0.000738160 -0.001816621 4 7 0.002358916 -0.003270319 0.002157402 5 8 0.000166813 0.000614996 -0.002169745 6 6 0.000639006 0.000762207 -0.002800753 7 6 0.000133081 -0.000663840 -0.000491149 8 1 -0.000453144 -0.000167386 -0.000751873 9 1 0.001917883 -0.003799667 -0.000844812 10 6 0.000210587 0.000310610 0.000225248 11 1 -0.000095811 0.000001281 0.000044600 12 1 -0.000010342 0.000019258 0.000041168 13 1 0.000142710 0.000049398 -0.000006277 14 6 -0.000472129 0.000358679 0.000450757 15 1 -0.000208009 -0.000243595 0.000200576 16 1 0.000357649 0.000103897 -0.000233800 17 1 -0.000185088 -0.000081198 -0.000257355 18 1 0.000136701 0.000121119 0.000270369 19 6 -0.000452816 -0.001788129 -0.001918401 20 7 -0.000163760 -0.000403868 0.001221334 21 6 0.000255507 0.000771271 -0.001019202 22 8 -0.000662123 0.001216029 0.001069822 23 6 -0.000067482 0.000119977 0.000118665 24 6 -0.000082856 0.000047378 -0.000122690 25 1 0.000155988 0.000032439 0.000089515 26 1 -0.000168500 0.000293495 0.000178311 27 6 -0.000026775 -0.000101837 0.000052528 28 1 0.000026243 0.000018502 0.000026868 29 1 -0.000018272 -0.000010498 -0.000004531 30 1 0.000003144 0.000009745 0.000006297 31 6 0.000024334 -0.000229413 0.000049535 32 1 0.000062246 0.000000265 -0.000009733 33 1 -0.000034130 -0.000217962 0.000012624 34 1 -0.000014606 0.000021589 0.000025789 35 1 0.000031332 -0.000057940 0.000036197 36 6 0.000015271 -0.000086585 0.000110071 37 6 0.000042469 -0.000160554 -0.000094559 38 16 -0.000006109 -0.000078005 -0.000157798 39 6 -0.000006535 0.000114016 0.000119900 40 6 0.000080978 0.000019595 -0.000007184 41 1 0.000169789 0.000094717 -0.000279998 42 1 0.000002615 0.000009611 -0.000016018 43 6 0.002569598 -0.000878740 -0.000421098 44 6 -0.000357699 0.000381691 0.000943441 45 6 0.001667653 0.001143992 0.000880842 46 1 -0.000516083 0.001857252 0.001418154 47 6 -0.000813445 0.001269423 -0.001153834 48 1 0.000037953 -0.000142977 -0.000118290 49 16 -0.000554490 0.001657437 0.002079957 50 1 -0.000287788 -0.000130008 -0.000319912 51 6 -0.002437069 -0.001218306 0.005985865 52 1 0.000001384 0.000009951 0.000005254 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985865 RMS 0.001051877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014271602 RMS 0.001533193 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.46D-04 DEPred=-1.23D-03 R= 1.19D-01 Trust test= 1.19D-01 RLast= 3.58D-01 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00295 0.00297 0.00315 Eigenvalues --- 0.00319 0.00760 0.00846 0.01036 0.01322 Eigenvalues --- 0.01335 0.01391 0.01440 0.01477 0.01526 Eigenvalues --- 0.01572 0.01586 0.01638 0.01706 0.01713 Eigenvalues --- 0.01788 0.01819 0.01926 0.02017 0.02023 Eigenvalues --- 0.02067 0.02097 0.02108 0.02116 0.02160 Eigenvalues --- 0.02252 0.02262 0.03045 0.03317 0.03366 Eigenvalues --- 0.03898 0.04356 0.04550 0.04571 0.05030 Eigenvalues --- 0.05071 0.05275 0.05322 0.05325 0.05387 Eigenvalues --- 0.05394 0.05439 0.05483 0.05485 0.05550 Eigenvalues --- 0.05578 0.09746 0.09824 0.12728 0.13050 Eigenvalues --- 0.14364 0.15305 0.15978 0.15997 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16013 0.16040 0.16589 Eigenvalues --- 0.17398 0.17506 0.18107 0.21641 0.22015 Eigenvalues --- 0.22129 0.22523 0.23776 0.23875 0.24074 Eigenvalues --- 0.24591 0.24724 0.24809 0.24953 0.24981 Eigenvalues --- 0.24994 0.24996 0.25126 0.25158 0.27877 Eigenvalues --- 0.28140 0.28911 0.28923 0.29028 0.29074 Eigenvalues --- 0.29084 0.29605 0.31928 0.32301 0.33851 Eigenvalues --- 0.33886 0.33887 0.33955 0.34006 0.34089 Eigenvalues --- 0.34093 0.34102 0.34107 0.34121 0.34157 Eigenvalues --- 0.34163 0.34188 0.34204 0.34206 0.34364 Eigenvalues --- 0.34447 0.34621 0.35072 0.35351 0.35468 Eigenvalues --- 0.35491 0.35728 0.35754 0.35939 0.36177 Eigenvalues --- 0.36550 0.36663 0.37148 0.38613 0.38724 Eigenvalues --- 0.38741 0.40478 0.41622 0.41672 0.43072 Eigenvalues --- 0.44101 0.44858 0.45414 0.45686 0.46103 Eigenvalues --- 0.49297 0.49429 0.64285 0.90672 0.93331 RFO step: Lambda=-1.23630427D-03 EMin= 2.29753683D-03 Quartic linear search produced a step of -0.45750. Iteration 1 RMS(Cart)= 0.07382136 RMS(Int)= 0.00107534 Iteration 2 RMS(Cart)= 0.00224889 RMS(Int)= 0.00012994 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00012994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62896 0.00006 0.00109 -0.00168 -0.00062 2.62834 R2 2.63808 0.00709 0.00208 0.00362 0.00572 2.64380 R3 2.74011 0.00212 0.00072 0.00091 0.00164 2.74175 R4 2.69000 -0.00110 -0.00104 0.00033 -0.00074 2.68926 R5 2.74034 -0.00118 -0.00049 -0.00061 -0.00110 2.73924 R6 2.62495 0.00039 0.00008 0.00024 0.00032 2.62527 R7 2.73652 -0.00075 -0.00064 -0.00006 -0.00068 2.73584 R8 2.76228 0.00077 0.00261 -0.00428 -0.00167 2.76061 R9 2.72027 -0.00137 0.00122 -0.00411 -0.00284 2.71743 R10 2.31652 -0.00022 -0.00024 0.00036 0.00012 2.31663 R11 2.92002 0.00020 0.00399 -0.00889 -0.00489 2.91513 R12 2.06772 0.00059 -0.00011 0.00116 0.00106 2.06878 R13 2.06463 -0.00356 -0.00009 -0.00528 -0.00538 2.05925 R14 2.90366 -0.00050 -0.00028 -0.00033 -0.00061 2.90305 R15 2.89662 0.00047 0.00060 -0.00043 0.00018 2.89679 R16 2.07129 0.00002 -0.00001 -0.00003 -0.00004 2.07125 R17 2.07579 0.00007 0.00002 0.00007 0.00008 2.07588 R18 2.07054 0.00002 -0.00003 0.00009 0.00006 2.07060 R19 2.07153 0.00001 0.00000 0.00004 0.00004 2.07157 R20 2.07489 -0.00022 -0.00148 0.00303 0.00155 2.07643 R21 2.07065 -0.00026 -0.00013 -0.00010 -0.00024 2.07041 R22 2.07128 0.00009 -0.00006 0.00026 0.00020 2.07148 R23 2.71798 -0.00022 -0.00148 0.00268 0.00118 2.71916 R24 2.31499 0.00144 0.00121 -0.00148 -0.00026 2.31472 R25 2.64563 -0.00048 0.00066 -0.00181 -0.00116 2.64447 R26 2.77059 0.00002 -0.00006 0.00016 0.00010 2.77068 R27 2.73358 0.00030 -0.00019 0.00079 0.00059 2.73418 R28 2.91940 -0.00042 -0.00038 -0.00002 -0.00040 2.91900 R29 2.07161 0.00005 -0.00005 0.00018 0.00013 2.07174 R30 2.06318 -0.00028 -0.00003 -0.00037 -0.00040 2.06278 R31 2.90156 -0.00002 -0.00005 0.00007 0.00002 2.90158 R32 2.89845 0.00006 0.00000 0.00011 0.00011 2.89856 R33 2.06947 -0.00005 0.00011 -0.00030 -0.00018 2.06929 R34 2.07166 0.00002 0.00000 0.00004 0.00004 2.07170 R35 2.07067 -0.00001 -0.00001 0.00000 -0.00001 2.07066 R36 2.07594 0.00000 -0.00001 0.00001 0.00000 2.07594 R37 2.07532 0.00009 0.00002 0.00010 0.00012 2.07544 R38 2.07126 0.00000 0.00000 -0.00001 0.00000 2.07126 R39 2.07022 0.00000 -0.00001 0.00002 0.00001 2.07023 R40 2.62092 0.00033 0.00001 0.00036 0.00037 2.62129 R41 3.32520 0.00001 0.00009 -0.00015 -0.00006 3.32514 R42 2.67740 -0.00007 -0.00004 0.00000 -0.00004 2.67737 R43 2.04146 0.00022 0.00011 0.00011 0.00022 2.04168 R44 3.25694 0.00001 0.00014 -0.00028 -0.00014 3.25680 R45 2.59226 -0.00002 0.00001 -0.00006 -0.00005 2.59221 R46 2.04511 -0.00001 0.00000 0.00000 -0.00001 2.04510 R47 2.04917 0.00001 0.00001 -0.00001 0.00000 2.04917 R48 2.62407 0.00098 0.00131 -0.00150 -0.00020 2.62386 R49 3.32155 0.00269 -0.00218 0.00962 0.00743 3.32898 R50 2.67594 0.00104 -0.00097 0.00319 0.00220 2.67814 R51 2.03966 -0.00124 -0.00252 0.00421 0.00169 2.04135 R52 2.59252 -0.00116 -0.00141 0.00169 0.00029 2.59280 R53 2.04899 -0.00005 0.00043 -0.00096 -0.00054 2.04846 R54 3.25551 -0.00068 0.00210 -0.00529 -0.00317 3.25234 R55 2.04548 -0.00003 -0.00041 0.00079 0.00038 2.04586 A1 1.86718 -0.00243 -0.00075 -0.00224 -0.00287 1.86431 A2 2.25225 -0.01184 -0.01829 0.01327 -0.00507 2.24718 A3 2.16246 0.01427 0.01772 -0.00885 0.00888 2.17134 A4 1.91203 0.00186 0.00177 -0.00022 0.00154 1.91357 A5 2.48584 -0.00221 -0.00202 0.00066 -0.00142 2.48442 A6 1.88394 0.00037 -0.00023 0.00098 0.00071 1.88464 A7 1.91426 -0.00023 0.00030 -0.00083 -0.00053 1.91374 A8 1.88754 0.00012 -0.00127 0.00164 0.00043 1.88797 A9 2.47684 0.00010 0.00059 -0.00006 0.00047 2.47731 A10 2.27980 0.00729 0.00991 -0.00880 0.00074 2.28054 A11 1.94257 -0.00069 -0.00173 0.00275 0.00098 1.94355 A12 2.06081 -0.00660 -0.00917 0.00562 -0.00379 2.05702 A13 2.00209 -0.00160 0.00215 -0.00727 -0.00513 1.99696 A14 1.84714 0.00029 -0.00022 0.00369 0.00347 1.85061 A15 1.89289 0.00171 0.00181 0.00336 0.00516 1.89805 A16 1.87607 0.00094 -0.00424 0.01409 0.00986 1.88593 A17 1.95999 -0.00030 0.00120 -0.00771 -0.00649 1.95349 A18 1.87847 -0.00103 -0.00113 -0.00540 -0.00652 1.87195 A19 1.90195 0.00042 -0.00288 0.00650 0.00360 1.90555 A20 1.99819 -0.00097 0.00661 -0.02127 -0.01465 1.98354 A21 1.84271 0.00038 -0.00090 0.00617 0.00528 1.84799 A22 1.94271 0.00028 -0.00332 0.00711 0.00377 1.94648 A23 1.88674 -0.00027 0.00126 -0.00161 -0.00036 1.88638 A24 1.88591 0.00019 -0.00079 0.00378 0.00300 1.88891 A25 1.94200 0.00010 0.00007 0.00022 0.00030 1.94229 A26 1.93368 -0.00002 -0.00019 0.00020 0.00000 1.93369 A27 1.94773 -0.00021 -0.00030 -0.00001 -0.00031 1.94742 A28 1.87595 -0.00004 0.00006 -0.00025 -0.00020 1.87575 A29 1.88154 0.00008 0.00027 -0.00015 0.00011 1.88166 A30 1.87995 0.00010 0.00012 -0.00002 0.00010 1.88005 A31 1.95562 -0.00025 0.00009 -0.00167 -0.00159 1.95403 A32 1.95593 -0.00028 0.00019 -0.00226 -0.00207 1.95386 A33 1.91881 0.00050 -0.00026 0.00334 0.00308 1.92189 A34 1.88633 0.00004 0.00031 -0.00217 -0.00187 1.88446 A35 1.86585 0.00009 -0.00002 0.00234 0.00232 1.86817 A36 1.87741 -0.00009 -0.00032 0.00064 0.00032 1.87773 A37 1.81953 0.00017 0.00061 -0.00111 -0.00046 1.81907 A38 2.32698 -0.00067 -0.00026 -0.00070 -0.00091 2.32607 A39 2.13666 0.00050 -0.00058 0.00185 0.00132 2.13798 A40 1.93724 -0.00025 -0.00014 0.00006 -0.00011 1.93714 A41 2.05870 0.00034 0.00024 0.00034 0.00059 2.05929 A42 2.25947 -0.00007 -0.00046 0.00080 0.00036 2.25983 A43 1.86918 -0.00005 -0.00049 0.00084 0.00034 1.86952 A44 2.23428 0.00019 0.00078 -0.00107 -0.00031 2.23397 A45 2.17965 -0.00013 -0.00028 0.00034 0.00004 2.17969 A46 1.99765 -0.00043 -0.00056 0.00019 -0.00038 1.99727 A47 1.86243 0.00019 0.00000 0.00225 0.00225 1.86468 A48 1.89153 0.00024 0.00018 -0.00101 -0.00083 1.89070 A49 1.88213 0.00043 0.00044 0.00194 0.00238 1.88450 A50 1.94864 -0.00024 -0.00017 -0.00211 -0.00229 1.94635 A51 1.87584 -0.00017 0.00016 -0.00111 -0.00094 1.87490 A52 1.90460 0.00013 -0.00019 0.00013 -0.00006 1.90454 A53 1.98920 -0.00060 -0.00048 -0.00171 -0.00219 1.98701 A54 1.84915 0.00021 0.00029 0.00073 0.00102 1.85017 A55 1.94058 0.00028 0.00003 0.00021 0.00024 1.94082 A56 1.88818 -0.00013 -0.00004 0.00068 0.00064 1.88882 A57 1.88740 0.00012 0.00042 0.00011 0.00052 1.88792 A58 1.94628 0.00005 -0.00006 0.00033 0.00027 1.94655 A59 1.93337 -0.00004 0.00000 -0.00015 -0.00015 1.93322 A60 1.94283 0.00001 -0.00002 0.00006 0.00005 1.94287 A61 1.87973 -0.00001 0.00007 -0.00016 -0.00009 1.87963 A62 1.88251 -0.00003 -0.00002 -0.00001 -0.00003 1.88249 A63 1.87620 0.00001 0.00004 -0.00009 -0.00005 1.87614 A64 1.94956 0.00003 -0.00017 0.00040 0.00024 1.94980 A65 1.92536 -0.00002 0.00012 -0.00007 0.00005 1.92541 A66 1.95226 -0.00003 -0.00001 -0.00027 -0.00028 1.95199 A67 1.86544 0.00006 0.00016 0.00024 0.00040 1.86585 A68 1.88988 -0.00008 -0.00015 -0.00038 -0.00053 1.88935 A69 1.87775 0.00004 0.00006 0.00008 0.00014 1.87789 A70 2.27498 -0.00003 -0.00034 0.00058 0.00024 2.27523 A71 2.09062 0.00010 0.00021 -0.00023 -0.00002 2.09061 A72 1.91739 -0.00007 0.00012 -0.00037 -0.00026 1.91713 A73 1.98359 0.00002 -0.00004 0.00013 0.00010 1.98369 A74 2.15216 0.00014 -0.00008 0.00060 0.00053 2.15269 A75 2.14639 -0.00016 0.00012 -0.00077 -0.00066 2.14574 A76 1.59984 0.00000 -0.00018 0.00031 0.00013 1.59997 A77 1.95988 0.00009 0.00011 -0.00009 0.00002 1.95991 A78 2.08996 -0.00004 -0.00008 0.00008 0.00000 2.08996 A79 2.23315 -0.00005 -0.00005 -0.00001 -0.00006 2.23309 A80 1.96381 -0.00004 -0.00005 -0.00002 -0.00007 1.96374 A81 2.15917 0.00001 -0.00001 0.00003 0.00003 2.15920 A82 2.16018 0.00003 0.00006 -0.00002 0.00004 2.16022 A83 2.28747 0.00642 -0.01048 0.03104 0.02052 2.30799 A84 2.07866 -0.00378 0.01158 -0.02824 -0.01669 2.06198 A85 1.91699 -0.00263 -0.00119 -0.00270 -0.00385 1.91314 A86 1.98599 0.00049 0.00144 -0.00218 -0.00072 1.98528 A87 2.15925 0.00108 -0.00481 0.01300 0.00817 2.16742 A88 2.13718 -0.00159 0.00364 -0.01182 -0.00823 2.12896 A89 1.95884 0.00163 -0.00092 0.00545 0.00463 1.96347 A90 2.16181 -0.00094 0.00121 -0.00482 -0.00360 2.15822 A91 2.16235 -0.00069 -0.00022 -0.00100 -0.00121 2.16114 A92 1.96425 -0.00152 -0.00015 -0.00399 -0.00404 1.96020 A93 2.23375 0.00046 0.00101 -0.00107 -0.00009 2.23366 A94 2.08510 0.00105 -0.00106 0.00504 0.00394 2.08904 A95 1.59871 0.00202 0.00016 0.00343 0.00372 1.60243 A96 1.81494 0.00119 0.00212 -0.00204 0.00022 1.81516 A97 2.33011 -0.00038 -0.00106 0.00204 0.00086 2.33098 A98 2.13694 -0.00070 -0.00058 0.00079 0.00010 2.13705 D1 -0.00200 -0.00062 -0.00598 -0.00777 -0.01370 -0.01570 D2 3.07211 -0.00003 -0.01596 0.02707 0.01094 3.08305 D3 -3.08976 -0.00124 0.01231 -0.05248 -0.03935 -3.12911 D4 -0.01565 -0.00066 0.00233 -0.01764 -0.01471 -0.03036 D5 3.12937 0.00206 -0.01893 0.10786 0.08931 -3.06451 D6 -0.01743 0.00131 0.01775 0.00458 0.02232 0.00489 D7 -0.06260 0.00168 -0.03846 0.15054 0.11304 0.05044 D8 3.07378 0.00093 -0.00178 0.04725 0.04605 3.11984 D9 -2.86236 0.00206 0.03063 0.00814 0.03871 -2.82366 D10 0.29290 0.00048 0.01231 -0.00217 0.01017 0.30307 D11 0.34128 0.00198 0.05312 -0.04373 0.00936 0.35064 D12 -2.78665 0.00040 0.03480 -0.05404 -0.01918 -2.80582 D13 3.08282 -0.00027 -0.01078 0.01457 0.00381 3.08663 D14 0.02024 -0.00028 -0.00766 0.00808 0.00044 0.02068 D15 -0.01554 -0.00051 -0.00425 -0.00776 -0.01191 -0.02745 D16 -3.07813 -0.00052 -0.00113 -0.01424 -0.01528 -3.09341 D17 -3.04550 -0.00048 0.00988 -0.02946 -0.01942 -3.06493 D18 0.10246 0.00016 0.02278 -0.03653 -0.01360 0.08885 D19 0.02925 0.00013 0.00005 0.00502 0.00500 0.03424 D20 -3.10598 0.00078 0.01296 -0.00205 0.01082 -3.09516 D21 -0.00555 0.00069 0.00677 0.00717 0.01388 0.00834 D22 -3.13458 0.00037 0.00601 -0.00263 0.00334 -3.13123 D23 3.01417 0.00069 0.00179 0.01727 0.01904 3.03321 D24 -0.11486 0.00037 0.00103 0.00747 0.00850 -0.10637 D25 -0.02912 0.00099 0.01747 -0.00496 0.01245 -0.01666 D26 -3.11727 -0.00153 -0.01539 -0.02274 -0.03797 3.12795 D27 -3.04995 0.00100 0.02234 -0.01487 0.00738 -3.04256 D28 0.14509 -0.00152 -0.01053 -0.03265 -0.04304 0.10205 D29 -1.86797 0.00063 0.04320 -0.04270 0.00056 -1.86741 D30 2.35013 0.00018 0.04738 -0.05851 -0.01108 2.33905 D31 0.33873 0.00042 0.04794 -0.05572 -0.00774 0.33098 D32 1.27912 0.00141 0.00478 0.06638 0.07112 1.35024 D33 -0.78596 0.00096 0.00897 0.05056 0.05948 -0.72648 D34 -2.79737 0.00119 0.00953 0.05335 0.06281 -2.73455 D35 0.02894 -0.00143 -0.02186 0.00027 -0.02153 0.00741 D36 3.12461 0.00074 0.00639 0.01562 0.02180 -3.13677 D37 -3.11714 -0.00203 0.00883 -0.08862 -0.07897 3.08708 D38 -0.02147 0.00014 0.03708 -0.07328 -0.03564 -0.05711 D39 -3.03355 0.00019 0.00435 -0.01618 -0.01182 -3.04537 D40 1.06152 0.00020 0.00617 -0.01499 -0.00882 1.05270 D41 -1.01054 0.00027 0.00399 -0.01174 -0.00774 -1.01829 D42 -0.98485 0.00025 0.00245 -0.00627 -0.00381 -0.98866 D43 3.11022 0.00026 0.00428 -0.00508 -0.00081 3.10941 D44 1.03816 0.00033 0.00209 -0.00184 0.00027 1.03843 D45 1.07798 -0.00059 -0.00092 -0.00840 -0.00933 1.06865 D46 -1.11014 -0.00058 0.00090 -0.00721 -0.00633 -1.11647 D47 3.10099 -0.00051 -0.00128 -0.00397 -0.00525 3.09573 D48 -1.12053 0.00040 -0.00289 0.01018 0.00730 -1.11323 D49 3.07672 0.00040 -0.00288 0.01023 0.00736 3.08407 D50 0.98194 0.00043 -0.00271 0.01013 0.00743 0.98938 D51 1.09951 -0.00033 0.00110 -0.00734 -0.00625 1.09326 D52 -0.98643 -0.00033 0.00111 -0.00730 -0.00620 -0.99262 D53 -3.08120 -0.00031 0.00129 -0.00739 -0.00612 -3.08732 D54 -3.11508 -0.00011 -0.00102 0.00043 -0.00059 -3.11566 D55 1.08217 -0.00011 -0.00101 0.00047 -0.00053 1.08164 D56 -1.01260 -0.00009 -0.00083 0.00038 -0.00045 -1.01306 D57 1.20473 -0.00020 -0.02330 0.04413 0.02084 1.22557 D58 -0.91932 0.00014 -0.02390 0.04980 0.02591 -0.89341 D59 -3.00624 0.00009 -0.02344 0.04821 0.02477 -2.98147 D60 -0.96184 -0.00024 -0.02183 0.04617 0.02433 -0.93751 D61 -3.08588 0.00009 -0.02244 0.05184 0.02939 -3.05649 D62 1.11038 0.00005 -0.02198 0.05024 0.02826 1.13864 D63 -3.03094 -0.00018 -0.02096 0.04163 0.02067 -3.01027 D64 1.12820 0.00015 -0.02156 0.04730 0.02574 1.15394 D65 -0.95872 0.00010 -0.02111 0.04571 0.02461 -0.93412 D66 -0.03373 0.00030 0.00417 -0.00071 0.00351 -0.03023 D67 -2.94816 0.00024 0.00566 -0.00562 0.00007 -2.94809 D68 3.10237 -0.00026 -0.00695 0.00537 -0.00153 3.10084 D69 0.18794 -0.00031 -0.00545 0.00046 -0.00497 0.18298 D70 0.02516 -0.00062 -0.00685 -0.00394 -0.01080 0.01436 D71 -3.12850 -0.00031 -0.00611 0.00545 -0.00067 -3.12917 D72 2.90615 -0.00050 -0.00844 0.00159 -0.00683 2.89932 D73 -0.24751 -0.00019 -0.00770 0.01099 0.00329 -0.24422 D74 -1.28286 -0.00067 -0.00314 -0.01862 -0.02175 -1.30461 D75 0.79760 -0.00025 -0.00292 -0.01454 -0.01745 0.78015 D76 2.81306 -0.00023 -0.00264 -0.01517 -0.01780 2.79526 D77 2.13454 -0.00072 -0.00140 -0.02446 -0.02586 2.10868 D78 -2.06818 -0.00031 -0.00118 -0.02037 -0.02156 -2.08974 D79 -0.05272 -0.00029 -0.00090 -0.02101 -0.02192 -0.07463 D80 2.71907 -0.00007 -0.00283 0.00422 0.00138 2.72046 D81 -0.39913 0.00004 -0.00170 0.00501 0.00330 -0.39582 D82 -0.40788 -0.00044 -0.00371 -0.00720 -0.01090 -0.41878 D83 2.75711 -0.00033 -0.00258 -0.00641 -0.00898 2.74812 D84 3.02784 0.00015 -0.00168 0.00765 0.00597 3.03381 D85 -1.07458 0.00019 -0.00214 0.00677 0.00463 -1.06995 D86 0.99851 0.00013 -0.00170 0.00641 0.00471 1.00322 D87 0.95848 -0.00012 -0.00165 0.00336 0.00172 0.96020 D88 3.13925 -0.00009 -0.00210 0.00248 0.00038 3.13962 D89 -1.07085 -0.00014 -0.00167 0.00212 0.00045 -1.07039 D90 -1.09841 -0.00005 -0.00202 0.00473 0.00271 -1.09570 D91 1.08236 -0.00001 -0.00248 0.00385 0.00137 1.08373 D92 -3.12774 -0.00007 -0.00204 0.00349 0.00145 -3.12629 D93 -0.99655 -0.00024 -0.00037 -0.00081 -0.00119 -0.99773 D94 -3.08986 -0.00024 -0.00042 -0.00073 -0.00115 -3.09101 D95 1.10674 -0.00023 -0.00045 -0.00056 -0.00101 1.10573 D96 3.07779 0.00023 0.00036 0.00115 0.00151 3.07931 D97 0.98447 0.00023 0.00032 0.00123 0.00155 0.98603 D98 -1.10210 0.00024 0.00029 0.00141 0.00169 -1.10041 D99 1.00772 0.00001 -0.00014 0.00048 0.00033 1.00805 D100 -1.08560 0.00001 -0.00019 0.00056 0.00038 -1.08522 D101 3.11101 0.00002 -0.00022 0.00074 0.00051 3.11152 D102 -1.22960 0.00010 0.00135 0.00171 0.00306 -1.22655 D103 2.98142 0.00001 0.00118 0.00119 0.00237 2.98379 D104 0.89205 0.00000 0.00103 0.00131 0.00234 0.89438 D105 0.93186 0.00005 0.00075 0.00074 0.00149 0.93336 D106 -1.14030 -0.00004 0.00059 0.00022 0.00081 -1.13949 D107 3.05351 -0.00006 0.00043 0.00034 0.00078 3.05429 D108 3.00241 0.00012 0.00099 0.00176 0.00274 3.00515 D109 0.93024 0.00003 0.00082 0.00124 0.00206 0.93230 D110 -1.15913 0.00002 0.00067 0.00136 0.00203 -1.15710 D111 -3.13154 -0.00002 -0.00002 -0.00072 -0.00074 -3.13228 D112 -0.03764 -0.00007 0.00010 -0.00156 -0.00147 -0.03911 D113 -0.01154 -0.00012 -0.00107 -0.00144 -0.00251 -0.01404 D114 3.08237 -0.00017 -0.00095 -0.00229 -0.00324 3.07913 D115 3.14074 0.00004 0.00035 0.00077 0.00112 -3.14133 D116 0.01810 0.00013 0.00127 0.00139 0.00266 0.02076 D117 -0.00378 0.00004 0.00019 0.00071 0.00090 -0.00288 D118 3.12945 0.00002 0.00046 -0.00013 0.00034 3.12979 D119 -3.09786 0.00008 0.00008 0.00151 0.00159 -3.09627 D120 0.03537 0.00005 0.00035 0.00067 0.00103 0.03640 D121 -0.02072 -0.00012 -0.00120 -0.00103 -0.00222 -0.02294 D122 3.14065 -0.00004 -0.00052 -0.00020 -0.00073 3.13992 D123 0.01786 0.00007 0.00081 0.00039 0.00119 0.01906 D124 -3.11537 0.00009 0.00053 0.00123 0.00176 -3.11360 D125 3.13768 -0.00002 0.00006 -0.00052 -0.00045 3.13722 D126 0.00445 0.00000 -0.00021 0.00032 0.00011 0.00456 D127 -3.12867 -0.00041 -0.00419 -0.00236 -0.00700 -3.13567 D128 0.05393 0.00004 -0.01385 0.02485 0.01070 0.06463 D129 0.00022 0.00104 0.01266 0.00703 0.01962 0.01984 D130 -3.10036 0.00149 0.00300 0.03424 0.03732 -3.06304 D131 3.12973 0.00006 -0.00396 0.00823 0.00349 3.13322 D132 -0.00090 -0.00128 -0.01882 -0.00035 -0.01916 -0.02006 D133 0.00082 -0.00014 0.00283 -0.01218 -0.00942 -0.00860 D134 -3.12086 -0.00028 -0.00919 0.00759 -0.00159 -3.12245 D135 3.10199 -0.00051 0.01224 -0.03834 -0.02625 3.07574 D136 -0.01969 -0.00065 0.00022 -0.01857 -0.01842 -0.03812 D137 -0.00151 -0.00087 -0.01754 0.01170 -0.00577 -0.00728 D138 -3.12804 -0.00010 -0.00829 0.01368 0.00539 -3.12265 D139 3.12016 -0.00073 -0.00552 -0.00813 -0.01364 3.10652 D140 -0.00636 0.00004 0.00373 -0.00614 -0.00249 -0.00885 D141 0.00140 0.00124 0.02107 -0.00657 0.01437 0.01577 D142 3.12935 0.00054 0.01274 -0.00843 0.00422 3.13356 Item Value Threshold Converged? Maximum Force 0.014272 0.000450 NO RMS Force 0.001533 0.000300 NO Maximum Displacement 0.354653 0.001800 NO RMS Displacement 0.074114 0.001200 NO Predicted change in Energy=-1.114441D-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 -1.713595 0.373955 -0.137162 2 6 0 -0.357478 0.585442 0.088003 3 6 0 0.346358 -0.644653 -0.041143 4 7 0 -1.868179 -0.985425 -0.429568 5 8 0 -0.507649 -2.876057 -0.620948 6 6 0 -3.050620 -1.744864 -0.828541 7 6 0 -3.618633 -2.665076 0.271569 8 1 0 -2.737124 -2.373426 -1.668250 9 1 0 -3.801288 -1.051278 -1.206568 10 6 0 -4.765175 -3.503337 -0.313882 11 1 0 -5.603258 -2.867264 -0.629706 12 1 0 -5.150225 -4.209299 0.430393 13 1 0 -4.437126 -4.082628 -1.184811 14 6 0 -4.058086 -1.915119 1.534217 15 1 0 -2.803820 -3.345926 0.543353 16 1 0 -4.960176 -1.312152 1.360928 17 1 0 -3.273073 -1.249009 1.908948 18 1 0 -4.296519 -2.627809 2.332236 19 6 0 0.609820 1.626684 0.373183 20 7 0 1.877803 0.946795 0.351965 21 6 0 1.708865 -0.421700 0.113270 22 8 0 0.509383 2.824847 0.607050 23 6 0 3.053824 1.668334 0.847998 24 6 0 3.589340 2.753723 -0.111768 25 1 0 2.754632 2.159720 1.781240 26 1 0 3.825542 0.937355 1.096315 27 6 0 4.714048 3.531830 0.586214 28 1 0 4.371017 3.977334 1.527343 29 1 0 5.079430 4.343507 -0.052799 30 1 0 5.568798 2.880347 0.813725 31 6 0 4.051594 2.208241 -1.468774 32 1 0 2.754813 3.440871 -0.286293 33 1 0 4.974258 1.619597 -1.377165 34 1 0 4.267019 3.033417 -2.157271 35 1 0 3.287371 1.577760 -1.936338 36 6 0 2.782976 -1.388713 0.045537 37 6 0 4.127552 -1.218588 -0.249918 38 16 0 2.445434 -3.091501 0.333155 39 6 0 4.098504 -3.512598 0.087736 40 6 0 4.871505 -2.424141 -0.227541 41 1 0 4.560588 -0.265883 -0.518475 42 1 0 5.932473 -2.480761 -0.444353 43 6 0 -2.797687 1.338104 -0.123583 44 6 0 -4.174033 1.193486 -0.011072 45 6 0 -4.882031 2.420512 -0.051508 46 1 0 -4.673976 0.249523 0.149863 47 6 0 -4.049402 3.502992 -0.183778 48 1 0 -5.959565 2.495661 0.039711 49 16 0 -2.391013 3.047501 -0.249627 50 1 0 -4.319842 4.550513 -0.224196 51 6 0 -0.607497 -1.676099 -0.390764 52 1 0 4.407179 -4.546569 0.170362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2053054 0.1195488 0.0788882 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 2967.8733817055 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002549 0.001405 0.001448 Ang= 0.37 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12307425 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 -0.004925783 -0.002245584 -0.001722493 2 6 0.001095205 0.001326325 0.000442611 3 6 0.000007900 0.000630961 -0.001746126 4 7 0.001532130 -0.001345305 0.002473854 5 8 -0.000131130 0.000337026 0.000007456 6 6 0.000652585 0.000383603 -0.001412914 7 6 -0.000313886 -0.000296980 -0.000654244 8 1 0.000173115 -0.000258638 0.000048713 9 1 -0.000980082 0.000985570 -0.000218567 10 6 0.000032898 0.000193248 0.000586730 11 1 0.000028276 -0.000040536 -0.000006445 12 1 -0.000069841 -0.000036764 0.000019550 13 1 0.000204571 0.000075883 0.000044901 14 6 -0.000956765 -0.001177863 0.001501434 15 1 0.000183507 -0.000067513 0.000298092 16 1 0.000684226 -0.001695782 0.000660498 17 1 -0.000258269 -0.000339314 0.000040861 18 1 -0.000119451 0.000180942 0.000161288 19 6 0.000007887 -0.002296508 -0.000328519 20 7 -0.000330946 0.000620648 0.000635171 21 6 0.000101245 -0.000079933 0.000619408 22 8 0.000374329 0.001448024 0.000519283 23 6 0.000174094 -0.000228771 -0.000427962 24 6 0.000024087 -0.000257494 0.000223563 25 1 -0.000213298 -0.000055797 -0.000205694 26 1 0.000084399 -0.000033414 0.000038527 27 6 -0.000063346 0.000066417 -0.000032607 28 1 0.000014352 -0.000004722 0.000006530 29 1 0.000018596 0.000028848 0.000015779 30 1 -0.000032455 -0.000004346 -0.000017861 31 6 -0.000066186 0.000164760 -0.000138463 32 1 -0.000176802 0.000151697 -0.000056366 33 1 -0.000034394 0.000221256 -0.000065523 34 1 0.000019833 0.000010573 -0.000002421 35 1 0.000034132 0.000026001 0.000027019 36 6 0.000094476 -0.000101194 0.000061435 37 6 -0.000004262 0.000009668 0.000091560 38 16 0.000001540 -0.000058361 0.000044485 39 6 0.000007630 0.000031165 -0.000010908 40 6 -0.000024424 -0.000024014 -0.000023682 41 1 -0.000015327 -0.000236580 0.000131698 42 1 0.000009273 0.000017333 0.000008467 43 6 0.004018333 0.001809125 -0.000086178 44 6 -0.000680468 -0.000354797 -0.000280055 45 6 0.001458586 0.000526008 0.001294649 46 1 0.001340773 0.000964922 -0.001721827 47 6 -0.000925978 -0.000043948 -0.000371084 48 1 -0.000296967 -0.000174376 -0.000249457 49 16 -0.000368207 0.001696720 0.000037161 50 1 -0.000115738 -0.000272307 -0.000302359 51 6 -0.001266933 -0.000174417 0.000040025 52 1 -0.000007040 -0.000001466 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.004925783 RMS 0.000837994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005596688 RMS 0.000986197 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 Update second derivatives using D2CorX and points 4 5 6 DE= -4.26D-04 DEPred=-1.11D-03 R= 3.83D-01 Trust test= 3.83D-01 RLast= 2.63D-01 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00271 0.00295 0.00297 Eigenvalues --- 0.00319 0.00542 0.00827 0.01138 0.01325 Eigenvalues --- 0.01352 0.01403 0.01459 0.01477 0.01531 Eigenvalues --- 0.01575 0.01586 0.01684 0.01706 0.01724 Eigenvalues --- 0.01798 0.01819 0.01995 0.02023 0.02047 Eigenvalues --- 0.02065 0.02108 0.02113 0.02119 0.02252 Eigenvalues --- 0.02256 0.02426 0.03139 0.03336 0.03580 Eigenvalues --- 0.03929 0.04552 0.04572 0.05006 0.05022 Eigenvalues --- 0.05147 0.05316 0.05323 0.05331 0.05388 Eigenvalues --- 0.05392 0.05482 0.05486 0.05539 0.05549 Eigenvalues --- 0.06528 0.09744 0.09793 0.13041 0.13207 Eigenvalues --- 0.15068 0.15927 0.15977 0.15996 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16555 0.17340 Eigenvalues --- 0.17364 0.17497 0.20466 0.22011 0.22129 Eigenvalues --- 0.22394 0.22568 0.23776 0.24027 0.24070 Eigenvalues --- 0.24737 0.24815 0.24821 0.24983 0.24994 Eigenvalues --- 0.24999 0.25069 0.25163 0.25598 0.28136 Eigenvalues --- 0.28573 0.28923 0.28928 0.29029 0.29074 Eigenvalues --- 0.29100 0.30190 0.31916 0.32301 0.33851 Eigenvalues --- 0.33887 0.33887 0.34006 0.34032 0.34089 Eigenvalues --- 0.34093 0.34102 0.34109 0.34121 0.34157 Eigenvalues --- 0.34163 0.34188 0.34204 0.34210 0.34366 Eigenvalues --- 0.34621 0.34787 0.35113 0.35464 0.35468 Eigenvalues --- 0.35632 0.35728 0.35771 0.35965 0.36202 Eigenvalues --- 0.36550 0.36780 0.37146 0.38579 0.38735 Eigenvalues --- 0.38969 0.40506 0.41623 0.41801 0.43099 Eigenvalues --- 0.44084 0.44978 0.45413 0.45610 0.46105 Eigenvalues --- 0.49297 0.49468 0.64062 0.90733 0.93335 RFO step: Lambda=-7.94434213D-04 EMin= 2.26629720D-03 Quartic linear search produced a step of -0.37555. Iteration 1 RMS(Cart)= 0.04433924 RMS(Int)= 0.00057668 Iteration 2 RMS(Cart)= 0.00095069 RMS(Int)= 0.00002181 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62834 0.00112 0.00023 0.00189 0.00214 2.63048 R2 2.64380 0.00284 -0.00215 0.00598 0.00382 2.64763 R3 2.74175 -0.00063 -0.00061 0.00036 -0.00026 2.74149 R4 2.68926 -0.00051 0.00028 -0.00063 -0.00035 2.68891 R5 2.73924 -0.00039 0.00041 -0.00059 -0.00019 2.73906 R6 2.62527 0.00028 -0.00012 0.00035 0.00023 2.62551 R7 2.73584 -0.00009 0.00026 -0.00083 -0.00057 2.73527 R8 2.76061 0.00144 0.00063 0.00098 0.00161 2.76222 R9 2.71743 -0.00098 0.00107 -0.00296 -0.00191 2.71553 R10 2.31663 -0.00034 -0.00004 -0.00005 -0.00010 2.31654 R11 2.91513 0.00404 0.00184 0.00137 0.00320 2.91833 R12 2.06878 0.00016 -0.00040 0.00109 0.00069 2.06947 R13 2.05925 0.00138 0.00202 -0.00231 -0.00029 2.05897 R14 2.90305 -0.00048 0.00023 -0.00099 -0.00076 2.90228 R15 2.89679 0.00062 -0.00007 0.00085 0.00078 2.89758 R16 2.07125 0.00025 0.00002 -0.00012 -0.00010 2.07115 R17 2.07588 -0.00004 -0.00003 0.00001 -0.00002 2.07586 R18 2.07060 0.00006 -0.00002 0.00009 0.00006 2.07067 R19 2.07157 -0.00002 -0.00001 0.00004 0.00003 2.07159 R20 2.07643 -0.00158 -0.00058 -0.00038 -0.00097 2.07547 R21 2.07041 -0.00038 0.00009 -0.00056 -0.00047 2.06994 R22 2.07148 0.00003 -0.00008 0.00022 0.00015 2.07163 R23 2.71916 -0.00079 -0.00044 -0.00024 -0.00068 2.71848 R24 2.31472 0.00148 0.00010 0.00064 0.00074 2.31546 R25 2.64447 0.00021 0.00044 -0.00100 -0.00055 2.64391 R26 2.77068 -0.00034 -0.00004 -0.00027 -0.00030 2.77038 R27 2.73418 0.00027 -0.00022 0.00071 0.00049 2.73466 R28 2.91900 0.00023 0.00015 0.00006 0.00021 2.91921 R29 2.07174 -0.00015 -0.00005 -0.00007 -0.00012 2.07163 R30 2.06278 0.00009 0.00015 -0.00018 -0.00003 2.06275 R31 2.90158 -0.00002 -0.00001 -0.00001 -0.00002 2.90156 R32 2.89856 0.00000 -0.00004 0.00008 0.00004 2.89859 R33 2.06929 0.00024 0.00007 0.00015 0.00021 2.06950 R34 2.07170 0.00000 -0.00001 0.00003 0.00001 2.07171 R35 2.07066 0.00002 0.00000 0.00001 0.00002 2.07068 R36 2.07594 -0.00003 0.00000 -0.00004 -0.00004 2.07590 R37 2.07544 -0.00015 -0.00004 -0.00010 -0.00014 2.07529 R38 2.07126 0.00001 0.00000 0.00001 0.00001 2.07127 R39 2.07023 -0.00005 0.00000 -0.00005 -0.00006 2.07017 R40 2.62129 -0.00005 -0.00014 0.00023 0.00009 2.62138 R41 3.32514 0.00009 0.00002 0.00008 0.00010 3.32524 R42 2.67737 -0.00001 0.00001 -0.00003 -0.00002 2.67735 R43 2.04168 -0.00025 -0.00008 -0.00012 -0.00020 2.04148 R44 3.25680 -0.00005 0.00005 -0.00016 -0.00011 3.25669 R45 2.59221 -0.00007 0.00002 -0.00010 -0.00008 2.59213 R46 2.04510 0.00000 0.00000 -0.00001 0.00000 2.04510 R47 2.04917 0.00001 0.00000 0.00001 0.00001 2.04918 R48 2.62386 -0.00123 0.00008 -0.00160 -0.00153 2.62234 R49 3.32898 0.00177 -0.00279 0.00906 0.00627 3.33525 R50 2.67814 -0.00038 -0.00083 0.00107 0.00025 2.67839 R51 2.04135 -0.00175 -0.00064 0.00082 0.00019 2.04154 R52 2.59280 -0.00086 -0.00011 -0.00023 -0.00033 2.59247 R53 2.04846 0.00026 0.00020 -0.00017 0.00003 2.04849 R54 3.25234 0.00029 0.00119 -0.00196 -0.00077 3.25157 R55 2.04586 -0.00022 -0.00014 0.00007 -0.00007 2.04579 A1 1.86431 -0.00067 0.00108 -0.00214 -0.00110 1.86321 A2 2.24718 -0.00494 0.00190 -0.00671 -0.00475 2.24244 A3 2.17134 0.00560 -0.00334 0.00931 0.00603 2.17737 A4 1.91357 0.00029 -0.00058 0.00044 -0.00015 1.91343 A5 2.48442 -0.00010 0.00053 0.00078 0.00137 2.48579 A6 1.88464 -0.00021 -0.00026 -0.00091 -0.00115 1.88349 A7 1.91374 0.00017 0.00020 0.00056 0.00077 1.91450 A8 1.88797 0.00003 -0.00016 0.00073 0.00051 1.88848 A9 2.47731 -0.00017 -0.00018 -0.00060 -0.00075 2.47657 A10 2.28054 0.00418 -0.00028 0.00199 0.00178 2.28232 A11 1.94355 -0.00061 -0.00037 0.00000 -0.00043 1.94311 A12 2.05702 -0.00359 0.00142 -0.00566 -0.00415 2.05286 A13 1.99696 0.00173 0.00193 0.00013 0.00204 1.99900 A14 1.85061 -0.00043 -0.00130 -0.00082 -0.00212 1.84849 A15 1.89805 -0.00078 -0.00194 0.00535 0.00340 1.90145 A16 1.88593 -0.00265 -0.00370 -0.00143 -0.00514 1.88080 A17 1.95349 0.00150 0.00244 0.00038 0.00281 1.95630 A18 1.87195 0.00043 0.00245 -0.00414 -0.00170 1.87026 A19 1.90555 -0.00143 -0.00135 0.00162 0.00027 1.90582 A20 1.98354 0.00470 0.00550 0.00112 0.00662 1.99016 A21 1.84799 -0.00130 -0.00198 0.00065 -0.00133 1.84666 A22 1.94648 -0.00210 -0.00142 0.00028 -0.00115 1.94533 A23 1.88638 0.00113 0.00014 -0.00226 -0.00212 1.88426 A24 1.88891 -0.00107 -0.00113 -0.00164 -0.00278 1.88613 A25 1.94229 0.00008 -0.00011 0.00050 0.00039 1.94268 A26 1.93369 0.00012 0.00000 0.00011 0.00011 1.93380 A27 1.94742 -0.00035 0.00012 -0.00093 -0.00081 1.94661 A28 1.87575 -0.00005 0.00007 -0.00009 -0.00001 1.87574 A29 1.88166 0.00011 -0.00004 0.00029 0.00025 1.88191 A30 1.88005 0.00009 -0.00004 0.00013 0.00009 1.88014 A31 1.95403 0.00011 0.00060 -0.00107 -0.00047 1.95356 A32 1.95386 0.00019 0.00078 -0.00061 0.00017 1.95403 A33 1.92189 0.00016 -0.00116 0.00181 0.00066 1.92254 A34 1.88446 0.00024 0.00070 0.00010 0.00080 1.88526 A35 1.86817 -0.00052 -0.00087 0.00012 -0.00075 1.86742 A36 1.87773 -0.00021 -0.00012 -0.00033 -0.00045 1.87728 A37 1.81907 0.00046 0.00017 0.00069 0.00086 1.81993 A38 2.32607 0.00037 0.00034 0.00096 0.00131 2.32738 A39 2.13798 -0.00083 -0.00050 -0.00171 -0.00221 2.13577 A40 1.93714 -0.00012 0.00004 -0.00020 -0.00015 1.93699 A41 2.05929 -0.00072 -0.00022 -0.00052 -0.00075 2.05854 A42 2.25983 0.00087 -0.00013 0.00183 0.00169 2.26152 A43 1.86952 -0.00030 -0.00013 -0.00034 -0.00046 1.86906 A44 2.23397 -0.00040 0.00012 -0.00080 -0.00069 2.23329 A45 2.17969 0.00070 -0.00002 0.00116 0.00114 2.18083 A46 1.99727 -0.00012 0.00014 -0.00044 -0.00030 1.99697 A47 1.86468 -0.00012 -0.00084 -0.00043 -0.00127 1.86341 A48 1.89070 0.00008 0.00031 0.00098 0.00129 1.89199 A49 1.88450 -0.00030 -0.00089 -0.00059 -0.00148 1.88302 A50 1.94635 0.00039 0.00086 0.00079 0.00165 1.94801 A51 1.87490 0.00005 0.00035 -0.00040 -0.00004 1.87486 A52 1.90454 -0.00016 0.00002 0.00011 0.00013 1.90467 A53 1.98701 0.00055 0.00082 0.00034 0.00117 1.98817 A54 1.85017 -0.00017 -0.00038 -0.00012 -0.00050 1.84967 A55 1.94082 -0.00020 -0.00009 0.00023 0.00014 1.94096 A56 1.88882 0.00011 -0.00024 -0.00003 -0.00027 1.88855 A57 1.88792 -0.00015 -0.00020 -0.00058 -0.00077 1.88715 A58 1.94655 0.00002 -0.00010 0.00027 0.00017 1.94672 A59 1.93322 0.00005 0.00006 0.00004 0.00009 1.93331 A60 1.94287 -0.00005 -0.00002 -0.00015 -0.00017 1.94270 A61 1.87963 -0.00002 0.00003 -0.00008 -0.00004 1.87959 A62 1.88249 0.00001 0.00001 -0.00005 -0.00004 1.88245 A63 1.87614 0.00000 0.00002 -0.00003 -0.00001 1.87613 A64 1.94980 0.00004 -0.00009 0.00028 0.00019 1.94999 A65 1.92541 -0.00003 -0.00002 -0.00018 -0.00019 1.92522 A66 1.95199 0.00001 0.00010 -0.00004 0.00007 1.95205 A67 1.86585 -0.00007 -0.00015 -0.00012 -0.00027 1.86558 A68 1.88935 0.00003 0.00020 -0.00008 0.00012 1.88947 A69 1.87789 0.00001 -0.00005 0.00012 0.00007 1.87796 A70 2.27523 0.00043 -0.00009 0.00088 0.00079 2.27602 A71 2.09061 -0.00032 0.00001 -0.00050 -0.00049 2.09011 A72 1.91713 -0.00011 0.00010 -0.00037 -0.00027 1.91685 A73 1.98369 0.00007 -0.00004 0.00021 0.00017 1.98386 A74 2.15269 0.00004 -0.00020 0.00051 0.00032 2.15300 A75 2.14574 -0.00011 0.00025 -0.00072 -0.00048 2.14526 A76 1.59997 0.00005 -0.00005 0.00021 0.00016 1.60014 A77 1.95991 -0.00003 -0.00001 -0.00004 -0.00005 1.95986 A78 2.08996 0.00001 0.00000 0.00002 0.00002 2.08997 A79 2.23309 0.00002 0.00002 0.00001 0.00003 2.23313 A80 1.96374 0.00001 0.00003 -0.00004 -0.00001 1.96373 A81 2.15920 -0.00002 -0.00001 -0.00002 -0.00003 2.15917 A82 2.16022 0.00001 -0.00001 0.00006 0.00004 2.16026 A83 2.30799 -0.00181 -0.00771 0.00607 -0.00160 2.30638 A84 2.06198 0.00262 0.00627 -0.00196 0.00434 2.06632 A85 1.91314 -0.00080 0.00144 -0.00415 -0.00268 1.91046 A86 1.98528 0.00075 0.00027 0.00047 0.00075 1.98603 A87 2.16742 -0.00119 -0.00307 0.00270 -0.00035 2.16706 A88 2.12896 0.00047 0.00309 -0.00329 -0.00018 2.12877 A89 1.96347 0.00037 -0.00174 0.00431 0.00257 1.96604 A90 2.15822 -0.00035 0.00135 -0.00363 -0.00229 2.15593 A91 2.16114 0.00000 0.00045 -0.00052 -0.00007 2.16107 A92 1.96020 -0.00032 0.00152 -0.00377 -0.00224 1.95796 A93 2.23366 0.00001 0.00003 -0.00004 0.00000 2.23366 A94 2.08904 0.00031 -0.00148 0.00369 0.00222 2.09125 A95 1.60243 0.00000 -0.00140 0.00288 0.00149 1.60392 A96 1.81516 0.00097 -0.00008 0.00108 0.00104 1.81620 A97 2.33098 -0.00036 -0.00032 -0.00091 -0.00106 2.32991 A98 2.13705 -0.00061 -0.00004 -0.00011 0.00002 2.13707 D1 -0.01570 0.00099 0.00514 0.01204 0.01718 0.00147 D2 3.08305 0.00048 -0.00411 0.02423 0.02011 3.10316 D3 -3.12911 0.00145 0.01478 -0.00627 0.00850 -3.12061 D4 -0.03036 0.00093 0.00552 0.00592 0.01144 -0.01892 D5 -3.06451 -0.00068 -0.03354 0.05029 0.01679 -3.04772 D6 0.00489 -0.00128 -0.00838 -0.01346 -0.02183 -0.01694 D7 0.05044 -0.00132 -0.04245 0.06728 0.02484 0.07529 D8 3.11984 -0.00191 -0.01730 0.00353 -0.01377 3.10606 D9 -2.82366 -0.00171 -0.01454 -0.00464 -0.01919 -2.84285 D10 0.30307 -0.00108 -0.00382 -0.00835 -0.01218 0.29089 D11 0.35064 -0.00105 -0.00352 -0.02565 -0.02916 0.32148 D12 -2.80582 -0.00043 0.00720 -0.02936 -0.02214 -2.82797 D13 3.08663 -0.00011 -0.00143 -0.00022 -0.00166 3.08497 D14 0.02068 -0.00036 -0.00017 -0.00638 -0.00657 0.01411 D15 -0.02745 0.00023 0.00447 -0.00808 -0.00360 -0.03105 D16 -3.09341 -0.00003 0.00574 -0.01424 -0.00851 -3.10192 D17 -3.06493 0.00043 0.00729 -0.00667 0.00062 -3.06431 D18 0.08885 0.00033 0.00511 -0.00117 0.00394 0.09280 D19 0.03424 -0.00007 -0.00188 0.00542 0.00354 0.03778 D20 -3.09516 -0.00017 -0.00406 0.01092 0.00686 -3.08830 D21 0.00834 -0.00027 -0.00521 0.00732 0.00211 0.01044 D22 -3.13123 -0.00039 -0.00125 -0.00340 -0.00465 -3.13588 D23 3.03321 0.00015 -0.00715 0.01697 0.00982 3.04303 D24 -0.10637 0.00003 -0.00319 0.00625 0.00307 -0.10330 D25 -0.01666 -0.00040 -0.00468 -0.00176 -0.00644 -0.02310 D26 3.12795 0.00040 0.01426 -0.02931 -0.01503 3.11291 D27 -3.04256 -0.00082 -0.00277 -0.01131 -0.01410 -3.05666 D28 0.10205 -0.00002 0.01616 -0.03887 -0.02269 0.07935 D29 -1.86741 -0.00412 -0.00021 -0.07759 -0.07781 -1.94522 D30 2.33905 -0.00154 0.00416 -0.07534 -0.07119 2.26786 D31 0.33098 -0.00145 0.00291 -0.07266 -0.06976 0.26122 D32 1.35024 -0.00362 -0.02671 -0.01065 -0.03735 1.31289 D33 -0.72648 -0.00104 -0.02234 -0.00839 -0.03072 -0.75721 D34 -2.73455 -0.00095 -0.02359 -0.00572 -0.02929 -2.76385 D35 0.00741 0.00103 0.00808 0.00937 0.01746 0.02487 D36 -3.13677 0.00034 -0.00819 0.03303 0.02484 -3.11193 D37 3.08708 0.00086 0.02966 -0.04499 -0.01529 3.07179 D38 -0.05711 0.00017 0.01338 -0.02133 -0.00790 -0.06501 D39 -3.04537 0.00082 0.00444 -0.00489 -0.00045 -3.04582 D40 1.05270 0.00125 0.00331 -0.00735 -0.00404 1.04865 D41 -1.01829 0.00075 0.00291 -0.00639 -0.00349 -1.02178 D42 -0.98866 -0.00049 0.00143 -0.00682 -0.00538 -0.99405 D43 3.10941 -0.00006 0.00030 -0.00928 -0.00898 3.10043 D44 1.03843 -0.00055 -0.00010 -0.00832 -0.00843 1.03000 D45 1.06865 -0.00075 0.00350 -0.01256 -0.00906 1.05959 D46 -1.11647 -0.00032 0.00238 -0.01503 -0.01265 -1.12912 D47 3.09573 -0.00081 0.00197 -0.01407 -0.01210 3.08364 D48 -1.11323 -0.00168 -0.00274 0.00086 -0.00188 -1.11511 D49 3.08407 -0.00175 -0.00276 0.00056 -0.00220 3.08188 D50 0.98938 -0.00171 -0.00279 0.00094 -0.00185 0.98753 D51 1.09326 0.00183 0.00235 0.00373 0.00608 1.09933 D52 -0.99262 0.00176 0.00233 0.00343 0.00576 -0.98686 D53 -3.08732 0.00179 0.00230 0.00381 0.00611 -3.08121 D54 -3.11566 0.00000 0.00022 0.00045 0.00067 -3.11499 D55 1.08164 -0.00007 0.00020 0.00016 0.00036 1.08200 D56 -1.01306 -0.00004 0.00017 0.00054 0.00071 -1.01235 D57 1.22557 0.00038 -0.00783 0.03512 0.02729 1.25286 D58 -0.89341 -0.00014 -0.00973 0.03620 0.02647 -0.86694 D59 -2.98147 -0.00010 -0.00930 0.03579 0.02649 -2.95498 D60 -0.93751 0.00034 -0.00914 0.03186 0.02272 -0.91479 D61 -3.05649 -0.00018 -0.01104 0.03294 0.02190 -3.03459 D62 1.13864 -0.00015 -0.01061 0.03253 0.02192 1.16056 D63 -3.01027 0.00086 -0.00776 0.03551 0.02774 -2.98252 D64 1.15394 0.00034 -0.00967 0.03659 0.02692 1.18086 D65 -0.93412 0.00038 -0.00924 0.03618 0.02694 -0.90718 D66 -0.03023 -0.00010 -0.00132 -0.00105 -0.00237 -0.03260 D67 -2.94809 -0.00033 -0.00003 -0.00583 -0.00585 -2.95394 D68 3.10084 0.00000 0.00057 -0.00578 -0.00521 3.09564 D69 0.18298 -0.00024 0.00186 -0.01056 -0.00868 0.17429 D70 0.01436 0.00023 0.00406 -0.00383 0.00023 0.01459 D71 -3.12917 0.00033 0.00025 0.00646 0.00672 -3.12245 D72 2.89932 0.00021 0.00256 0.00121 0.00377 2.90309 D73 -0.24422 0.00032 -0.00124 0.01150 0.01027 -0.23394 D74 -1.30461 0.00075 0.00817 0.00446 0.01263 -1.29198 D75 0.78015 0.00021 0.00655 0.00317 0.00972 0.78987 D76 2.79526 0.00025 0.00669 0.00297 0.00966 2.80491 D77 2.10868 0.00067 0.00971 -0.00094 0.00877 2.11745 D78 -2.08974 0.00014 0.00810 -0.00224 0.00586 -2.08388 D79 -0.07463 0.00017 0.00823 -0.00244 0.00580 -0.06884 D80 2.72046 0.00020 -0.00052 0.00642 0.00590 2.72636 D81 -0.39582 0.00013 -0.00124 0.00579 0.00455 -0.39127 D82 -0.41878 0.00007 0.00409 -0.00607 -0.00198 -0.42076 D83 2.74812 -0.00001 0.00337 -0.00670 -0.00333 2.74480 D84 3.03381 -0.00026 -0.00224 0.00295 0.00071 3.03452 D85 -1.06995 -0.00024 -0.00174 0.00359 0.00185 -1.06810 D86 1.00322 -0.00023 -0.00177 0.00299 0.00123 1.00445 D87 0.96020 0.00017 -0.00064 0.00417 0.00353 0.96372 D88 3.13962 0.00019 -0.00014 0.00481 0.00467 -3.13889 D89 -1.07039 0.00021 -0.00017 0.00422 0.00405 -1.06635 D90 -1.09570 0.00008 -0.00102 0.00456 0.00354 -1.09216 D91 1.08373 0.00010 -0.00052 0.00520 0.00468 1.08841 D92 -3.12629 0.00011 -0.00054 0.00461 0.00406 -3.12223 D93 -0.99773 0.00024 0.00045 0.00108 0.00153 -0.99621 D94 -3.09101 0.00023 0.00043 0.00098 0.00141 -3.08960 D95 1.10573 0.00023 0.00038 0.00110 0.00148 1.10721 D96 3.07931 -0.00021 -0.00057 0.00039 -0.00017 3.07913 D97 0.98603 -0.00023 -0.00058 0.00029 -0.00029 0.98573 D98 -1.10041 -0.00023 -0.00064 0.00041 -0.00023 -1.10064 D99 1.00805 0.00002 -0.00013 0.00098 0.00086 1.00891 D100 -1.08522 0.00000 -0.00014 0.00088 0.00074 -1.08449 D101 3.11152 0.00000 -0.00019 0.00100 0.00080 3.11233 D102 -1.22655 -0.00010 -0.00115 -0.00264 -0.00379 -1.23034 D103 2.98379 -0.00002 -0.00089 -0.00256 -0.00345 2.98034 D104 0.89438 -0.00002 -0.00088 -0.00257 -0.00345 0.89093 D105 0.93336 -0.00005 -0.00056 -0.00205 -0.00261 0.93075 D106 -1.13949 0.00003 -0.00030 -0.00197 -0.00227 -1.14176 D107 3.05429 0.00003 -0.00029 -0.00198 -0.00227 3.05202 D108 3.00515 -0.00012 -0.00103 -0.00231 -0.00334 3.00181 D109 0.93230 -0.00004 -0.00077 -0.00223 -0.00300 0.92930 D110 -1.15710 -0.00004 -0.00076 -0.00224 -0.00300 -1.16011 D111 -3.13228 -0.00002 0.00028 -0.00136 -0.00109 -3.13337 D112 -0.03911 0.00000 0.00055 -0.00148 -0.00092 -0.04003 D113 -0.01404 0.00004 0.00094 -0.00079 0.00015 -0.01389 D114 3.07913 0.00006 0.00122 -0.00090 0.00032 3.07945 D115 -3.14133 0.00003 -0.00042 0.00142 0.00100 -3.14033 D116 0.02076 -0.00004 -0.00100 0.00090 -0.00010 0.02066 D117 -0.00288 -0.00002 -0.00034 0.00020 -0.00014 -0.00301 D118 3.12979 0.00000 -0.00013 0.00013 0.00000 3.12979 D119 -3.09627 -0.00005 -0.00060 0.00028 -0.00032 -3.09659 D120 0.03640 -0.00002 -0.00039 0.00020 -0.00018 0.03621 D121 -0.02294 0.00003 0.00084 -0.00081 0.00003 -0.02292 D122 3.13992 0.00001 0.00027 -0.00023 0.00004 3.13996 D123 0.01906 -0.00001 -0.00045 0.00050 0.00005 0.01911 D124 -3.11360 -0.00003 -0.00066 0.00058 -0.00009 -3.11369 D125 3.13722 0.00001 0.00017 -0.00013 0.00004 3.13726 D126 0.00456 -0.00001 -0.00004 -0.00006 -0.00010 0.00446 D127 -3.13567 0.00021 0.00263 0.00316 0.00588 -3.12979 D128 0.06463 -0.00032 -0.00402 0.00564 0.00165 0.06629 D129 0.01984 -0.00040 -0.00737 0.00662 -0.00071 0.01913 D130 -3.06304 -0.00093 -0.01401 0.00910 -0.00494 -3.06798 D131 3.13322 -0.00029 -0.00131 -0.00745 -0.00861 3.12461 D132 -0.02006 0.00018 0.00719 -0.01028 -0.00310 -0.02316 D133 -0.00860 0.00047 0.00354 0.00189 0.00544 -0.00315 D134 -3.12245 -0.00022 0.00060 -0.00476 -0.00414 -3.12660 D135 3.07574 0.00092 0.00986 -0.00031 0.00955 3.08529 D136 -0.03812 0.00024 0.00692 -0.00695 -0.00003 -0.03815 D137 -0.00728 -0.00033 0.00217 -0.00993 -0.00779 -0.01507 D138 -3.12265 -0.00050 -0.00202 -0.00487 -0.00690 -3.12955 D139 3.10652 0.00035 0.00512 -0.00333 0.00179 3.10831 D140 -0.00885 0.00018 0.00093 0.00173 0.00268 -0.00617 D141 0.01577 0.00009 -0.00540 0.01164 0.00626 0.02203 D142 3.13356 0.00023 -0.00158 0.00700 0.00543 3.13899 Item Value Threshold Converged? Maximum Force 0.005597 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.269017 0.001800 NO RMS Displacement 0.044354 0.001200 NO Predicted change in Energy=-6.594081D-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 -1.716547 0.394805 -0.129713 2 6 0 -0.357454 0.596274 0.093687 3 6 0 0.337435 -0.637979 -0.042028 4 7 0 -1.882763 -0.968802 -0.405260 5 8 0 -0.530838 -2.860801 -0.629808 6 6 0 -3.066628 -1.722677 -0.813566 7 6 0 -3.601933 -2.703005 0.252881 8 1 0 -2.761855 -2.311207 -1.685361 9 1 0 -3.832491 -1.024115 -1.149129 10 6 0 -4.752608 -3.523783 -0.347969 11 1 0 -5.604623 -2.882756 -0.612256 12 1 0 -5.112738 -4.271047 0.367971 13 1 0 -4.437984 -4.054306 -1.254225 14 6 0 -4.018855 -2.030243 1.566149 15 1 0 -2.774985 -3.388791 0.469856 16 1 0 -4.945243 -1.450999 1.454241 17 1 0 -3.242453 -1.357510 1.946218 18 1 0 -4.205761 -2.787999 2.335988 19 6 0 0.618526 1.627901 0.383693 20 7 0 1.881513 0.939857 0.353564 21 6 0 1.702263 -0.425838 0.108165 22 8 0 0.529253 2.824836 0.630087 23 6 0 3.064374 1.653194 0.844696 24 6 0 3.590269 2.749552 -0.108077 25 1 0 2.774811 2.135359 1.785680 26 1 0 3.837436 0.918772 1.078165 27 6 0 4.725140 3.516829 0.585411 28 1 0 4.395341 3.950021 1.536967 29 1 0 5.083282 4.336613 -0.047333 30 1 0 5.581819 2.861189 0.792725 31 6 0 4.033545 2.222074 -1.478489 32 1 0 2.754833 3.440485 -0.262916 33 1 0 4.957947 1.633402 -1.407906 34 1 0 4.238524 3.056421 -2.159087 35 1 0 3.263247 1.597029 -1.943306 36 6 0 2.767856 -1.402456 0.038245 37 6 0 4.114392 -1.244585 -0.255300 38 16 0 2.414211 -3.102656 0.322136 39 6 0 4.063444 -3.538848 0.077672 40 6 0 4.846955 -2.457112 -0.234598 41 1 0 4.557122 -0.295734 -0.521250 42 1 0 5.907602 -2.523215 -0.450318 43 6 0 -2.788065 1.372732 -0.117833 44 6 0 -4.166336 1.242761 -0.022247 45 6 0 -4.861351 2.477272 -0.064629 46 1 0 -4.678348 0.302817 0.124286 47 6 0 -4.019530 3.553401 -0.188451 48 1 0 -5.939543 2.560234 0.010892 49 16 0 -2.365134 3.082469 -0.231548 50 1 0 -4.281926 4.602725 -0.233860 51 6 0 -0.624904 -1.663305 -0.385093 52 1 0 4.362264 -4.575845 0.158566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2025141 0.1203413 0.0788552 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 2965.5733053483 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002240 -0.000582 0.001692 Ang= -0.33 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) = -1909.12364421 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.003651171 -0.002346624 0.000135151 2 6 0.000378780 0.000816378 -0.000312583 3 6 0.000195207 0.000462639 -0.001273786 4 7 0.000757266 0.000270575 0.001880214 5 8 -0.000047109 0.000009399 0.000294403 6 6 0.000572011 -0.000450826 -0.001808207 7 6 0.000289905 -0.000354642 0.000002612 8 1 -0.000281884 -0.000381353 -0.000150145 9 1 -0.000608263 0.000661825 0.000172949 10 6 0.000008342 0.000233510 0.000203028 11 1 -0.000027441 0.000007657 0.000030433 12 1 -0.000009159 -0.000011595 0.000011675 13 1 0.000089620 0.000007816 0.000008908 14 6 -0.000680476 -0.000027853 0.000452713 15 1 0.000160679 0.000172109 0.000056965 16 1 0.000305017 -0.000053566 -0.000208928 17 1 0.000091555 -0.000215267 0.000028336 18 1 -0.000188123 0.000191407 0.000029850 19 6 0.000311840 -0.001469371 -0.000309094 20 7 -0.000358133 0.000487963 0.000329393 21 6 0.000035066 -0.000343556 0.001057437 22 8 -0.000115392 0.001000645 0.000300678 23 6 0.000071415 0.000036794 -0.000286344 24 6 -0.000012142 -0.000120672 0.000047359 25 1 -0.000091835 -0.000043294 -0.000065009 26 1 0.000009124 -0.000021773 -0.000021331 27 6 -0.000039291 0.000000259 -0.000010293 28 1 0.000004305 -0.000002231 0.000006456 29 1 0.000005157 0.000010289 0.000006562 30 1 -0.000008647 -0.000004983 -0.000006685 31 6 0.000021583 -0.000059801 -0.000003796 32 1 -0.000041120 0.000057967 0.000006961 33 1 -0.000015783 -0.000081155 0.000020073 34 1 0.000001976 0.000002329 0.000003579 35 1 0.000019503 -0.000011315 0.000016331 36 6 0.000097576 0.000010393 -0.000033617 37 6 -0.000102678 -0.000009733 0.000024662 38 16 0.000058415 -0.000093218 0.000016158 39 6 -0.000019019 0.000071036 0.000011476 40 6 0.000044365 0.000006836 -0.000034267 41 1 0.000061268 0.000163360 -0.000062407 42 1 0.000002594 0.000020690 0.000004754 43 6 0.003979964 0.002179920 -0.000271257 44 6 -0.001003412 -0.000329197 0.000516527 45 6 0.000369395 0.000133638 0.000672238 46 1 0.000779838 -0.000162668 -0.000543507 47 6 -0.000840851 -0.000996071 0.000146406 48 1 -0.000316134 -0.000076217 -0.000167000 49 16 0.000535462 0.000653228 -0.000380128 50 1 0.000028140 -0.000256666 -0.000100752 51 6 -0.000822236 0.000256420 -0.000446934 52 1 -0.000005070 -0.000001435 0.000001785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979964 RMS 0.000644542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004167808 RMS 0.000418809 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 5 6 7 DE= -5.70D-04 DEPred=-6.59D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 4.2426D-01 5.5742D-01 Trust test= 8.64D-01 RLast= 1.86D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 1 0 -1 0 Eigenvalues --- 0.00230 0.00233 0.00295 0.00297 0.00309 Eigenvalues --- 0.00319 0.00520 0.00834 0.01135 0.01319 Eigenvalues --- 0.01369 0.01412 0.01447 0.01477 0.01526 Eigenvalues --- 0.01575 0.01586 0.01703 0.01706 0.01739 Eigenvalues --- 0.01790 0.01846 0.02002 0.02023 0.02041 Eigenvalues --- 0.02069 0.02109 0.02115 0.02121 0.02244 Eigenvalues --- 0.02252 0.02415 0.03117 0.03325 0.03549 Eigenvalues --- 0.03923 0.04550 0.04573 0.05025 0.05030 Eigenvalues --- 0.05184 0.05321 0.05324 0.05352 0.05391 Eigenvalues --- 0.05392 0.05481 0.05486 0.05540 0.05550 Eigenvalues --- 0.06860 0.09741 0.09780 0.13042 0.13272 Eigenvalues --- 0.14525 0.15919 0.15978 0.15996 0.15997 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16009 0.16548 0.17328 Eigenvalues --- 0.17385 0.17466 0.18795 0.22010 0.22100 Eigenvalues --- 0.22129 0.22536 0.23776 0.24055 0.24084 Eigenvalues --- 0.24690 0.24775 0.24831 0.24982 0.24989 Eigenvalues --- 0.24996 0.25062 0.25136 0.25848 0.28130 Eigenvalues --- 0.28571 0.28922 0.28923 0.29028 0.29072 Eigenvalues --- 0.29096 0.29269 0.31941 0.32301 0.33851 Eigenvalues --- 0.33887 0.33888 0.34003 0.34024 0.34088 Eigenvalues --- 0.34093 0.34102 0.34108 0.34121 0.34157 Eigenvalues --- 0.34163 0.34188 0.34204 0.34209 0.34348 Eigenvalues --- 0.34621 0.34652 0.35110 0.35446 0.35468 Eigenvalues --- 0.35521 0.35728 0.35757 0.35968 0.36180 Eigenvalues --- 0.36531 0.36680 0.37106 0.38538 0.38614 Eigenvalues --- 0.38738 0.40509 0.41622 0.41640 0.43329 Eigenvalues --- 0.44105 0.45021 0.45414 0.45676 0.46099 Eigenvalues --- 0.49298 0.49454 0.70386 0.90388 0.93332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.22093282D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.97438 0.02562 Iteration 1 RMS(Cart)= 0.03449236 RMS(Int)= 0.00025231 Iteration 2 RMS(Cart)= 0.00046489 RMS(Int)= 0.00001471 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63048 0.00003 -0.00005 0.00069 0.00063 2.63110 R2 2.64763 -0.00063 -0.00010 0.00040 0.00030 2.64792 R3 2.74149 -0.00187 0.00001 -0.00512 -0.00511 2.73638 R4 2.68891 -0.00010 0.00001 -0.00083 -0.00083 2.68808 R5 2.73906 -0.00029 0.00000 -0.00168 -0.00168 2.73738 R6 2.62551 0.00021 -0.00001 0.00061 0.00060 2.62611 R7 2.73527 0.00048 0.00001 0.00115 0.00116 2.73643 R8 2.76222 0.00063 -0.00004 0.00222 0.00218 2.76440 R9 2.71553 -0.00052 0.00005 -0.00183 -0.00177 2.71375 R10 2.31654 -0.00007 0.00000 -0.00026 -0.00026 2.31628 R11 2.91833 0.00045 -0.00008 0.00285 0.00277 2.92110 R12 2.06947 0.00025 -0.00002 0.00082 0.00080 2.07027 R13 2.05897 0.00080 0.00001 0.00177 0.00178 2.06074 R14 2.90228 -0.00027 0.00002 -0.00135 -0.00133 2.90096 R15 2.89758 0.00033 -0.00002 0.00158 0.00156 2.89914 R16 2.07115 0.00003 0.00000 0.00036 0.00036 2.07150 R17 2.07586 0.00002 0.00000 0.00002 0.00002 2.07588 R18 2.07067 0.00002 0.00000 0.00008 0.00008 2.07074 R19 2.07159 0.00001 0.00000 0.00004 0.00004 2.07163 R20 2.07547 -0.00027 0.00002 -0.00137 -0.00134 2.07413 R21 2.06994 -0.00006 0.00001 -0.00041 -0.00040 2.06954 R22 2.07163 -0.00008 0.00000 -0.00020 -0.00020 2.07142 R23 2.71848 -0.00050 0.00002 -0.00204 -0.00202 2.71646 R24 2.31546 0.00104 -0.00002 0.00209 0.00207 2.31753 R25 2.64391 -0.00003 0.00001 0.00025 0.00027 2.64418 R26 2.77038 -0.00027 0.00001 -0.00079 -0.00079 2.76959 R27 2.73466 0.00000 -0.00001 0.00009 0.00008 2.73474 R28 2.91921 -0.00023 -0.00001 -0.00084 -0.00084 2.91837 R29 2.07163 -0.00005 0.00000 -0.00020 -0.00020 2.07143 R30 2.06275 0.00002 0.00000 0.00001 0.00001 2.06276 R31 2.90156 -0.00003 0.00000 -0.00011 -0.00011 2.90145 R32 2.89859 0.00003 0.00000 0.00012 0.00012 2.89871 R33 2.06950 0.00007 -0.00001 0.00029 0.00028 2.06978 R34 2.07171 0.00000 0.00000 0.00001 0.00001 2.07173 R35 2.07068 0.00000 0.00000 0.00002 0.00002 2.07069 R36 2.07590 0.00000 0.00000 -0.00003 -0.00003 2.07587 R37 2.07529 0.00003 0.00000 0.00004 0.00005 2.07534 R38 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R39 2.07017 -0.00001 0.00000 -0.00006 -0.00006 2.07011 R40 2.62138 -0.00002 0.00000 0.00000 0.00000 2.62137 R41 3.32524 0.00003 0.00000 0.00017 0.00017 3.32541 R42 2.67735 -0.00005 0.00000 -0.00011 -0.00011 2.67724 R43 2.04148 0.00018 0.00001 0.00045 0.00046 2.04194 R44 3.25669 0.00002 0.00000 0.00009 0.00009 3.25678 R45 2.59213 0.00002 0.00000 0.00002 0.00002 2.59215 R46 2.04510 0.00000 0.00000 0.00000 0.00000 2.04510 R47 2.04918 0.00000 0.00000 0.00001 0.00000 2.04918 R48 2.62234 -0.00001 0.00004 -0.00007 -0.00002 2.62231 R49 3.33525 0.00013 -0.00016 0.00210 0.00194 3.33718 R50 2.67839 -0.00090 -0.00001 -0.00204 -0.00204 2.67635 R51 2.04154 -0.00031 0.00000 -0.00106 -0.00106 2.04048 R52 2.59247 -0.00045 0.00001 -0.00149 -0.00148 2.59100 R53 2.04849 0.00029 0.00000 0.00089 0.00089 2.04938 R54 3.25157 0.00101 0.00002 0.00372 0.00373 3.25530 R55 2.04579 -0.00025 0.00000 -0.00081 -0.00081 2.04498 A1 1.86321 0.00036 0.00003 0.00057 0.00061 1.86381 A2 2.24244 -0.00086 0.00012 -0.01328 -0.01317 2.22927 A3 2.17737 0.00050 -0.00015 0.01267 0.01251 2.18988 A4 1.91343 -0.00022 0.00000 -0.00014 -0.00013 1.91329 A5 2.48579 0.00006 -0.00004 -0.00058 -0.00063 2.48516 A6 1.88349 0.00017 0.00003 0.00084 0.00087 1.88435 A7 1.91450 -0.00022 -0.00002 -0.00052 -0.00057 1.91393 A8 1.88848 -0.00020 -0.00001 -0.00079 -0.00082 1.88767 A9 2.47657 0.00044 0.00002 0.00234 0.00234 2.47890 A10 2.28232 -0.00022 -0.00005 0.00307 0.00296 2.28528 A11 1.94311 -0.00004 0.00001 -0.00090 -0.00091 1.94220 A12 2.05286 0.00024 0.00011 -0.00393 -0.00387 2.04900 A13 1.99900 -0.00024 -0.00005 -0.00168 -0.00173 1.99727 A14 1.84849 0.00039 0.00005 0.00267 0.00272 1.85121 A15 1.90145 0.00003 -0.00009 0.00229 0.00220 1.90366 A16 1.88080 -0.00006 0.00013 -0.00166 -0.00152 1.87927 A17 1.95630 -0.00016 -0.00007 -0.00193 -0.00200 1.95430 A18 1.87026 0.00010 0.00004 0.00065 0.00068 1.87094 A19 1.90582 -0.00004 -0.00001 -0.00103 -0.00104 1.90478 A20 1.99016 0.00018 -0.00017 0.00222 0.00205 1.99221 A21 1.84666 -0.00001 0.00003 0.00145 0.00148 1.84814 A22 1.94533 -0.00030 0.00003 -0.00341 -0.00338 1.94195 A23 1.88426 0.00013 0.00005 0.00043 0.00049 1.88475 A24 1.88613 0.00006 0.00007 0.00056 0.00063 1.88676 A25 1.94268 0.00002 -0.00001 0.00026 0.00025 1.94293 A26 1.93380 0.00002 0.00000 0.00017 0.00017 1.93397 A27 1.94661 -0.00012 0.00002 -0.00129 -0.00127 1.94534 A28 1.87574 -0.00001 0.00000 0.00002 0.00002 1.87576 A29 1.88191 0.00006 -0.00001 0.00067 0.00066 1.88257 A30 1.88014 0.00004 0.00000 0.00022 0.00022 1.88036 A31 1.95356 -0.00031 0.00001 -0.00294 -0.00293 1.95063 A32 1.95403 -0.00012 0.00000 -0.00083 -0.00084 1.95319 A33 1.92254 0.00037 -0.00002 0.00328 0.00326 1.92580 A34 1.88526 0.00017 -0.00002 0.00077 0.00075 1.88601 A35 1.86742 -0.00001 0.00002 0.00022 0.00024 1.86767 A36 1.87728 -0.00009 0.00001 -0.00041 -0.00040 1.87688 A37 1.81993 0.00002 -0.00002 0.00014 0.00010 1.82003 A38 2.32738 -0.00004 -0.00003 -0.00022 -0.00028 2.32711 A39 2.13577 0.00002 0.00006 -0.00007 -0.00004 2.13574 A40 1.93699 0.00012 0.00000 0.00044 0.00044 1.93743 A41 2.05854 0.00019 0.00002 0.00092 0.00094 2.05948 A42 2.26152 -0.00030 -0.00004 -0.00051 -0.00056 2.26096 A43 1.86906 -0.00008 0.00001 -0.00064 -0.00064 1.86842 A44 2.23329 0.00075 0.00002 0.00286 0.00287 2.23616 A45 2.18083 -0.00067 -0.00003 -0.00219 -0.00222 2.17860 A46 1.99697 -0.00007 0.00001 -0.00079 -0.00078 1.99619 A47 1.86341 -0.00007 0.00003 -0.00054 -0.00051 1.86290 A48 1.89199 0.00005 -0.00003 0.00001 -0.00003 1.89196 A49 1.88302 0.00017 0.00004 0.00151 0.00155 1.88457 A50 1.94801 -0.00010 -0.00004 -0.00070 -0.00075 1.94726 A51 1.87486 0.00001 0.00000 0.00063 0.00063 1.87549 A52 1.90467 0.00006 0.00000 -0.00014 -0.00014 1.90453 A53 1.98817 -0.00020 -0.00003 -0.00135 -0.00138 1.98679 A54 1.84967 0.00006 0.00001 0.00069 0.00071 1.85037 A55 1.94096 0.00008 0.00000 0.00010 0.00010 1.94106 A56 1.88855 -0.00006 0.00001 0.00003 0.00004 1.88859 A57 1.88715 0.00006 0.00002 0.00075 0.00077 1.88792 A58 1.94672 0.00001 0.00000 0.00008 0.00008 1.94679 A59 1.93331 0.00002 0.00000 0.00017 0.00017 1.93348 A60 1.94270 -0.00002 0.00000 -0.00020 -0.00020 1.94250 A61 1.87959 -0.00001 0.00000 0.00000 0.00000 1.87960 A62 1.88245 0.00000 0.00000 -0.00005 -0.00005 1.88240 A63 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A64 1.94999 -0.00001 0.00000 -0.00011 -0.00011 1.94987 A65 1.92522 0.00001 0.00000 0.00023 0.00023 1.92545 A66 1.95205 -0.00001 0.00000 -0.00016 -0.00016 1.95189 A67 1.86558 0.00002 0.00001 0.00035 0.00036 1.86594 A68 1.88947 -0.00003 0.00000 -0.00049 -0.00049 1.88898 A69 1.87796 0.00001 0.00000 0.00021 0.00021 1.87817 A70 2.27602 -0.00050 -0.00002 -0.00171 -0.00173 2.27428 A71 2.09011 0.00045 0.00001 0.00159 0.00161 2.09172 A72 1.91685 0.00005 0.00001 0.00012 0.00013 1.91699 A73 1.98386 0.00000 0.00000 0.00004 0.00004 1.98390 A74 2.15300 -0.00001 -0.00001 0.00004 0.00003 2.15303 A75 2.14526 0.00001 0.00001 -0.00007 -0.00006 2.14520 A76 1.60014 -0.00008 0.00000 -0.00028 -0.00029 1.59985 A77 1.95986 0.00006 0.00000 0.00028 0.00028 1.96013 A78 2.08997 -0.00004 0.00000 -0.00020 -0.00020 2.08978 A79 2.23313 -0.00002 0.00000 -0.00009 -0.00009 2.23303 A80 1.96373 -0.00004 0.00000 -0.00019 -0.00019 1.96354 A81 2.15917 0.00000 0.00000 -0.00004 -0.00003 2.15913 A82 2.16026 0.00004 0.00000 0.00023 0.00023 2.16048 A83 2.30638 -0.00417 0.00004 -0.02212 -0.02209 2.28430 A84 2.06632 0.00369 -0.00011 0.02128 0.02116 2.08748 A85 1.91046 0.00047 0.00007 0.00080 0.00086 1.91132 A86 1.98603 0.00025 -0.00002 0.00114 0.00112 1.98714 A87 2.16706 -0.00092 0.00001 -0.00706 -0.00706 2.16000 A88 2.12877 0.00067 0.00000 0.00627 0.00627 2.13504 A89 1.96604 -0.00048 -0.00007 -0.00120 -0.00130 1.96473 A90 2.15593 0.00016 0.00006 0.00022 0.00023 2.15616 A91 2.16107 0.00032 0.00000 0.00127 0.00123 2.16229 A92 1.95796 0.00082 0.00006 0.00217 0.00222 1.96019 A93 2.23366 -0.00044 0.00000 -0.00122 -0.00122 2.23244 A94 2.09125 -0.00039 -0.00006 -0.00091 -0.00096 2.09029 A95 1.60392 -0.00106 -0.00004 -0.00305 -0.00310 1.60082 A96 1.81620 0.00011 -0.00003 0.00127 0.00126 1.81746 A97 2.32991 -0.00004 0.00003 -0.00031 -0.00030 2.32961 A98 2.13707 -0.00007 0.00000 -0.00093 -0.00095 2.13612 D1 0.00147 -0.00012 -0.00044 -0.00357 -0.00403 -0.00255 D2 3.10316 0.00006 -0.00052 0.00108 0.00055 3.10371 D3 -3.12061 -0.00022 -0.00022 -0.00122 -0.00146 -3.12207 D4 -0.01892 -0.00004 -0.00029 0.00343 0.00311 -0.01581 D5 -3.04772 0.00030 -0.00043 0.02314 0.02275 -3.02497 D6 -0.01694 0.00009 0.00056 0.00296 0.00352 -0.01342 D7 0.07529 0.00038 -0.00064 0.02054 0.01990 0.09519 D8 3.10606 0.00016 0.00035 0.00036 0.00067 3.10674 D9 -2.84285 0.00017 0.00049 0.01211 0.01260 -2.83024 D10 0.29089 0.00017 0.00031 0.00465 0.00494 0.29583 D11 0.32148 0.00006 0.00075 0.01505 0.01582 0.33730 D12 -2.82797 0.00006 0.00057 0.00759 0.00815 -2.81982 D13 3.08497 0.00030 0.00004 0.01305 0.01308 3.09805 D14 0.01411 0.00010 0.00017 0.00290 0.00308 0.01718 D15 -0.03105 0.00019 0.00009 0.01010 0.01018 -0.02088 D16 -3.10192 -0.00001 0.00022 -0.00006 0.00017 -3.10175 D17 -3.06431 -0.00026 -0.00002 -0.01073 -0.01074 -3.07505 D18 0.09280 -0.00011 -0.00010 0.00135 0.00125 0.09405 D19 0.03778 -0.00009 -0.00009 -0.00614 -0.00622 0.03156 D20 -3.08830 0.00005 -0.00018 0.00595 0.00577 -3.08253 D21 0.01044 -0.00021 -0.00005 -0.00979 -0.00983 0.00061 D22 -3.13588 -0.00002 0.00012 -0.00185 -0.00171 -3.13760 D23 3.04303 0.00003 -0.00025 0.00554 0.00531 3.04834 D24 -0.10330 0.00022 -0.00008 0.01348 0.01343 -0.08986 D25 -0.02310 -0.00005 0.00016 -0.00105 -0.00089 -0.02399 D26 3.11291 0.00012 0.00039 0.00341 0.00380 3.11672 D27 -3.05666 -0.00028 0.00036 -0.01625 -0.01590 -3.07256 D28 0.07935 -0.00011 0.00058 -0.01179 -0.01121 0.06814 D29 -1.94522 0.00012 0.00199 -0.02402 -0.02203 -1.96726 D30 2.26786 0.00007 0.00182 -0.02281 -0.02098 2.24688 D31 0.26122 -0.00026 0.00179 -0.02601 -0.02423 0.23699 D32 1.31289 0.00036 0.00096 -0.00299 -0.00203 1.31086 D33 -0.75721 0.00031 0.00079 -0.00178 -0.00098 -0.75819 D34 -2.76385 -0.00002 0.00075 -0.00498 -0.00423 -2.76807 D35 0.02487 -0.00003 -0.00045 -0.00117 -0.00162 0.02325 D36 -3.11193 -0.00017 -0.00064 -0.00500 -0.00565 -3.11758 D37 3.07179 -0.00024 0.00039 -0.01795 -0.01751 3.05428 D38 -0.06501 -0.00038 0.00020 -0.02178 -0.02155 -0.08655 D39 -3.04582 -0.00026 0.00001 0.02884 0.02885 -3.01697 D40 1.04865 0.00003 0.00010 0.03252 0.03262 1.08128 D41 -1.02178 -0.00014 0.00009 0.02961 0.02970 -0.99208 D42 -0.99405 0.00004 0.00014 0.03005 0.03018 -0.96386 D43 3.10043 0.00033 0.00023 0.03372 0.03395 3.13438 D44 1.03000 0.00017 0.00022 0.03081 0.03103 1.06103 D45 1.05959 0.00003 0.00023 0.02869 0.02892 1.08851 D46 -1.12912 0.00033 0.00032 0.03237 0.03269 -1.09643 D47 3.08364 0.00016 0.00031 0.02946 0.02976 3.11340 D48 -1.11511 0.00001 0.00005 0.00042 0.00046 -1.11465 D49 3.08188 0.00000 0.00006 0.00011 0.00016 3.08204 D50 0.98753 0.00002 0.00005 0.00056 0.00061 0.98814 D51 1.09933 0.00000 -0.00016 0.00004 -0.00011 1.09922 D52 -0.98686 -0.00001 -0.00015 -0.00027 -0.00042 -0.98728 D53 -3.08121 0.00001 -0.00016 0.00019 0.00003 -3.08118 D54 -3.11499 -0.00002 -0.00002 -0.00099 -0.00101 -3.11600 D55 1.08200 -0.00003 -0.00001 -0.00130 -0.00131 1.08069 D56 -1.01235 -0.00001 -0.00002 -0.00084 -0.00086 -1.01321 D57 1.25286 -0.00025 -0.00070 -0.02609 -0.02679 1.22607 D58 -0.86694 -0.00017 -0.00068 -0.02438 -0.02506 -0.89200 D59 -2.95498 -0.00022 -0.00068 -0.02553 -0.02621 -2.98119 D60 -0.91479 -0.00010 -0.00058 -0.02368 -0.02426 -0.93905 D61 -3.03459 -0.00001 -0.00056 -0.02198 -0.02254 -3.05712 D62 1.16056 -0.00007 -0.00056 -0.02312 -0.02368 1.13687 D63 -2.98252 -0.00012 -0.00071 -0.02257 -0.02328 -3.00581 D64 1.18086 -0.00003 -0.00069 -0.02086 -0.02155 1.15931 D65 -0.90718 -0.00009 -0.00069 -0.02201 -0.02270 -0.92988 D66 -0.03260 -0.00003 0.00006 0.00026 0.00032 -0.03229 D67 -2.95394 -0.00001 0.00015 -0.00317 -0.00302 -2.95697 D68 3.09564 -0.00016 0.00013 -0.01015 -0.01001 3.08562 D69 0.17429 -0.00013 0.00022 -0.01358 -0.01335 0.16094 D70 0.01459 0.00015 -0.00001 0.00584 0.00584 0.02042 D71 -3.12245 -0.00004 -0.00017 -0.00182 -0.00196 -3.12441 D72 2.90309 0.00021 -0.00010 0.01004 0.00994 2.91303 D73 -0.23394 0.00003 -0.00026 0.00238 0.00214 -0.23181 D74 -1.29198 -0.00018 -0.00032 -0.01062 -0.01095 -1.30293 D75 0.78987 -0.00005 -0.00025 -0.00958 -0.00983 0.78004 D76 2.80491 -0.00005 -0.00025 -0.00912 -0.00937 2.79554 D77 2.11745 -0.00023 -0.00022 -0.01499 -0.01521 2.10224 D78 -2.08388 -0.00010 -0.00015 -0.01395 -0.01410 -2.09798 D79 -0.06884 -0.00009 -0.00015 -0.01349 -0.01364 -0.08247 D80 2.72636 -0.00014 -0.00015 -0.00718 -0.00732 2.71904 D81 -0.39127 -0.00015 -0.00012 -0.00755 -0.00766 -0.39893 D82 -0.42076 0.00008 0.00005 0.00210 0.00214 -0.41862 D83 2.74480 0.00007 0.00009 0.00172 0.00181 2.74660 D84 3.03452 0.00001 -0.00002 -0.00295 -0.00297 3.03155 D85 -1.06810 0.00001 -0.00005 -0.00391 -0.00396 -1.07205 D86 1.00445 0.00001 -0.00003 -0.00329 -0.00332 1.00113 D87 0.96372 0.00001 -0.00009 -0.00283 -0.00292 0.96081 D88 -3.13889 0.00002 -0.00012 -0.00378 -0.00390 3.14039 D89 -1.06635 0.00002 -0.00010 -0.00317 -0.00327 -1.06962 D90 -1.09216 -0.00006 -0.00009 -0.00412 -0.00421 -1.09637 D91 1.08841 -0.00005 -0.00012 -0.00508 -0.00520 1.08321 D92 -3.12223 -0.00005 -0.00010 -0.00446 -0.00457 -3.12679 D93 -0.99621 -0.00007 -0.00004 0.00035 0.00031 -0.99590 D94 -3.08960 -0.00008 -0.00004 0.00017 0.00014 -3.08946 D95 1.10721 -0.00008 -0.00004 0.00019 0.00016 1.10737 D96 3.07913 0.00009 0.00000 0.00211 0.00212 3.08125 D97 0.98573 0.00008 0.00001 0.00194 0.00195 0.98768 D98 -1.10064 0.00008 0.00001 0.00196 0.00197 -1.09867 D99 1.00891 0.00000 -0.00002 0.00111 0.00109 1.01000 D100 -1.08449 0.00000 -0.00002 0.00094 0.00092 -1.08356 D101 3.11233 0.00000 -0.00002 0.00096 0.00094 3.11327 D102 -1.23034 0.00004 0.00010 0.00425 0.00435 -1.22599 D103 2.98034 0.00001 0.00009 0.00374 0.00382 2.98416 D104 0.89093 0.00000 0.00009 0.00343 0.00352 0.89445 D105 0.93075 0.00003 0.00007 0.00312 0.00319 0.93394 D106 -1.14176 0.00000 0.00006 0.00261 0.00266 -1.13910 D107 3.05202 -0.00002 0.00006 0.00230 0.00236 3.05437 D108 3.00181 0.00004 0.00009 0.00369 0.00378 3.00558 D109 0.92930 0.00001 0.00008 0.00318 0.00325 0.93255 D110 -1.16011 0.00000 0.00008 0.00287 0.00294 -1.15717 D111 -3.13337 -0.00002 0.00003 -0.00095 -0.00092 -3.13429 D112 -0.04003 -0.00002 0.00002 -0.00089 -0.00087 -0.04090 D113 -0.01389 0.00000 0.00000 -0.00059 -0.00059 -0.01448 D114 3.07945 0.00000 -0.00001 -0.00053 -0.00054 3.07891 D115 -3.14033 0.00001 -0.00003 0.00114 0.00111 -3.13922 D116 0.02066 0.00001 0.00000 0.00087 0.00087 0.02153 D117 -0.00301 0.00000 0.00000 -0.00012 -0.00012 -0.00313 D118 3.12979 0.00001 0.00000 0.00042 0.00042 3.13021 D119 -3.09659 0.00000 0.00001 -0.00018 -0.00017 -3.09677 D120 0.03621 0.00001 0.00000 0.00036 0.00037 0.03658 D121 -0.02292 -0.00001 0.00000 -0.00096 -0.00096 -0.02388 D122 3.13996 0.00000 0.00000 -0.00043 -0.00043 3.13953 D123 0.01911 0.00001 0.00000 0.00080 0.00080 0.01991 D124 -3.11369 0.00000 0.00000 0.00026 0.00026 -3.11343 D125 3.13726 0.00000 0.00000 0.00022 0.00022 3.13748 D126 0.00446 0.00000 0.00000 -0.00032 -0.00032 0.00414 D127 -3.12979 -0.00015 -0.00015 -0.01027 -0.01035 -3.14015 D128 0.06629 -0.00029 -0.00004 -0.01770 -0.01767 0.04862 D129 0.01913 -0.00016 0.00002 -0.00339 -0.00337 0.01576 D130 -3.06798 -0.00030 0.00013 -0.01082 -0.01068 -3.07866 D131 3.12461 0.00013 0.00022 0.00342 0.00377 3.12838 D132 -0.02316 0.00011 0.00008 -0.00258 -0.00250 -0.02566 D133 -0.00315 0.00017 -0.00014 0.00970 0.00956 0.00641 D134 -3.12660 -0.00009 0.00011 -0.00801 -0.00791 -3.13451 D135 3.08529 0.00025 -0.00024 0.01649 0.01629 3.10159 D136 -0.03815 -0.00002 0.00000 -0.00123 -0.00119 -0.03933 D137 -0.01507 -0.00009 0.00020 -0.01156 -0.01138 -0.02644 D138 -3.12955 -0.00019 0.00018 -0.01333 -0.01316 3.14048 D139 3.10831 0.00017 -0.00005 0.00620 0.00616 3.11447 D140 -0.00617 0.00007 -0.00007 0.00443 0.00438 -0.00179 D141 0.02203 -0.00001 -0.00016 0.00816 0.00801 0.03005 D142 3.13899 0.00008 -0.00014 0.00975 0.00962 -3.13457 Item Value Threshold Converged? Maximum Force 0.004168 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.151560 0.001800 NO RMS Displacement 0.034564 0.001200 NO Predicted change in Energy=-1.973731D-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 -1.719236 0.401776 -0.125880 2 6 0 -0.358389 0.602332 0.089588 3 6 0 0.333665 -0.633212 -0.044270 4 7 0 -1.888974 -0.961869 -0.399896 5 8 0 -0.542526 -2.856339 -0.620244 6 6 0 -3.069060 -1.714394 -0.825407 7 6 0 -3.605363 -2.711485 0.227025 8 1 0 -2.760000 -2.291893 -1.703581 9 1 0 -3.838380 -1.014840 -1.153974 10 6 0 -4.721691 -3.556172 -0.402984 11 1 0 -5.582069 -2.934336 -0.685453 12 1 0 -5.081007 -4.314416 0.301796 13 1 0 -4.372294 -4.075593 -1.302934 14 6 0 -4.073534 -2.054960 1.532179 15 1 0 -2.768010 -3.378569 0.462559 16 1 0 -4.997138 -1.479348 1.389671 17 1 0 -3.314873 -1.382490 1.946402 18 1 0 -4.285642 -2.819473 2.288535 19 6 0 0.618741 1.633259 0.373719 20 7 0 1.879381 0.942868 0.351003 21 6 0 1.698314 -0.424358 0.114830 22 8 0 0.530504 2.831036 0.621853 23 6 0 3.063944 1.657313 0.835129 24 6 0 3.601152 2.731695 -0.135479 25 1 0 2.772362 2.157612 1.765843 26 1 0 3.831426 0.922407 1.084935 27 6 0 4.734513 3.507732 0.550564 28 1 0 4.400140 3.961105 1.491066 29 1 0 5.100806 4.313254 -0.095703 30 1 0 5.586704 2.852525 0.776810 31 6 0 4.052350 2.172687 -1.490794 32 1 0 2.770113 3.423269 -0.310823 33 1 0 4.971244 1.578197 -1.399658 34 1 0 4.269801 2.991070 -2.186734 35 1 0 3.281378 1.543815 -1.949215 36 6 0 2.764793 -1.400574 0.052309 37 6 0 4.111450 -1.240929 -0.239705 38 16 0 2.414630 -3.100128 0.344798 39 6 0 4.065742 -3.533077 0.107013 40 6 0 4.847147 -2.451312 -0.210435 41 1 0 4.552328 -0.292316 -0.510520 42 1 0 5.908441 -2.515790 -0.423455 43 6 0 -2.774804 1.392845 -0.107232 44 6 0 -4.150084 1.252753 0.013613 45 6 0 -4.855503 2.480527 -0.013948 46 1 0 -4.645984 0.305070 0.161577 47 6 0 -4.025178 3.561285 -0.163709 48 1 0 -5.933858 2.554111 0.074605 49 16 0 -2.365176 3.106103 -0.232019 50 1 0 -4.298068 4.607137 -0.216507 51 6 0 -0.632711 -1.657384 -0.381990 52 1 0 4.367099 -4.568772 0.194871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2022423 0.1202435 0.0787359 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 2964.4776151147 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= 3.69D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000250 0.000518 0.000405 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) = -1909.12381195 A.U. after 12 cycles NFock= 12 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 0.000378757 0.000215171 -0.000694578 2 6 0.000001435 -0.000365542 -0.001033392 3 6 0.000530866 0.000064654 -0.000636276 4 7 -0.000561646 0.000790905 0.001583786 5 8 0.000328244 -0.000089806 -0.000169342 6 6 -0.000183385 -0.000519652 -0.000666372 7 6 0.000227724 -0.000273331 0.000343080 8 1 -0.000067919 -0.000019090 0.000094852 9 1 -0.000095360 0.000463341 0.000290075 10 6 -0.000134307 -0.000004272 -0.000059431 11 1 -0.000040924 -0.000037116 -0.000050403 12 1 -0.000010249 0.000018543 -0.000018816 13 1 -0.000059037 -0.000042611 0.000024832 14 6 0.000177905 0.000163086 -0.000288863 15 1 -0.000051318 0.000287276 -0.000155575 16 1 -0.000218946 0.000140275 -0.000050899 17 1 0.000176426 0.000097264 0.000070326 18 1 -0.000050666 -0.000056002 -0.000147552 19 6 0.000113263 -0.000152473 0.001680415 20 7 -0.000070440 0.000227283 0.000330440 21 6 -0.000135757 -0.000284238 -0.000210774 22 8 0.000081251 -0.000023312 -0.000684203 23 6 0.000000495 -0.000092009 -0.000054240 24 6 0.000034036 -0.000095623 0.000114685 25 1 -0.000095485 0.000020729 -0.000114859 26 1 -0.000022396 0.000044943 0.000026495 27 6 -0.000007438 0.000097092 -0.000041898 28 1 -0.000011547 -0.000017284 -0.000020065 29 1 0.000020812 0.000011930 0.000006626 30 1 -0.000002393 -0.000005765 -0.000008538 31 6 -0.000053332 0.000215096 -0.000096117 32 1 -0.000081791 0.000051481 -0.000008937 33 1 0.000001026 0.000225906 -0.000067550 34 1 0.000010544 -0.000005612 -0.000011802 35 1 0.000006319 0.000023657 -0.000013359 36 6 0.000003575 0.000013131 -0.000056850 37 6 0.000023907 0.000054081 0.000036315 38 16 -0.000068917 0.000151555 0.000074535 39 6 0.000072770 -0.000079733 -0.000111595 40 6 -0.000061074 -0.000098436 0.000064391 41 1 -0.000076893 -0.000394044 0.000132444 42 1 -0.000003843 -0.000008257 0.000014956 43 6 0.000284071 0.000458293 0.000017922 44 6 -0.000371284 -0.000127932 0.000450561 45 6 -0.000657968 -0.000189580 -0.000668918 46 1 0.000228224 -0.000092802 -0.000040733 47 6 0.000022589 -0.000504443 0.000500448 48 1 0.000046727 0.000097584 0.000026588 49 16 0.000201668 -0.000602044 -0.000417947 50 1 0.000099178 0.000125767 0.000168302 51 6 0.000130064 0.000131191 0.000556461 52 1 -0.000007562 -0.000009225 -0.000008650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680415 RMS 0.000311385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001710385 RMS 0.000313959 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= -1.68D-04 DEPred=-1.97D-04 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 7.1352D-01 4.6101D-01 Trust test= 8.50D-01 RLast= 1.54D-01 DXMaxT set to 4.61D-01 ITU= 1 1 0 0 1 0 -1 0 Eigenvalues --- 0.00218 0.00231 0.00295 0.00296 0.00309 Eigenvalues --- 0.00320 0.00384 0.00897 0.01137 0.01313 Eigenvalues --- 0.01389 0.01413 0.01470 0.01486 0.01537 Eigenvalues --- 0.01580 0.01589 0.01681 0.01705 0.01710 Eigenvalues --- 0.01784 0.01891 0.01998 0.02015 0.02023 Eigenvalues --- 0.02065 0.02109 0.02117 0.02189 0.02252 Eigenvalues --- 0.02270 0.02553 0.03131 0.03364 0.03554 Eigenvalues --- 0.04060 0.04558 0.04582 0.05022 0.05035 Eigenvalues --- 0.05216 0.05317 0.05329 0.05365 0.05392 Eigenvalues --- 0.05397 0.05481 0.05485 0.05526 0.05548 Eigenvalues --- 0.06848 0.09733 0.09741 0.12728 0.13264 Eigenvalues --- 0.13739 0.15926 0.15985 0.15996 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16008 0.16013 0.16604 0.17251 Eigenvalues --- 0.17378 0.17560 0.19073 0.22011 0.22118 Eigenvalues --- 0.22136 0.22592 0.23779 0.24077 0.24184 Eigenvalues --- 0.24721 0.24806 0.24885 0.24987 0.24996 Eigenvalues --- 0.25045 0.25117 0.25334 0.27655 0.28279 Eigenvalues --- 0.28826 0.28923 0.28954 0.29030 0.29075 Eigenvalues --- 0.29125 0.30536 0.31933 0.32308 0.33851 Eigenvalues --- 0.33887 0.33895 0.33995 0.34026 0.34089 Eigenvalues --- 0.34093 0.34102 0.34107 0.34121 0.34157 Eigenvalues --- 0.34163 0.34188 0.34207 0.34208 0.34373 Eigenvalues --- 0.34620 0.34967 0.35328 0.35452 0.35468 Eigenvalues --- 0.35558 0.35728 0.35773 0.36123 0.36212 Eigenvalues --- 0.36454 0.36793 0.37082 0.38564 0.38636 Eigenvalues --- 0.38822 0.40484 0.41617 0.41708 0.43414 Eigenvalues --- 0.44280 0.45011 0.45414 0.45818 0.46223 Eigenvalues --- 0.49304 0.49476 0.79124 0.90530 0.93381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.61676906D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87567 0.21912 -0.09479 Iteration 1 RMS(Cart)= 0.04391652 RMS(Int)= 0.00029403 Iteration 2 RMS(Cart)= 0.00076681 RMS(Int)= 0.00004846 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63110 -0.00004 0.00012 0.00010 0.00019 2.63130 R2 2.64792 -0.00115 0.00033 0.00070 0.00108 2.64901 R3 2.73638 -0.00045 0.00061 -0.00400 -0.00338 2.73300 R4 2.68808 -0.00013 0.00007 -0.00134 -0.00133 2.68676 R5 2.73738 -0.00015 0.00019 -0.00187 -0.00167 2.73571 R6 2.62611 -0.00020 -0.00005 0.00030 0.00025 2.62636 R7 2.73643 0.00000 -0.00020 0.00056 0.00034 2.73677 R8 2.76440 0.00031 -0.00012 0.00194 0.00182 2.76622 R9 2.71375 0.00052 0.00004 -0.00115 -0.00104 2.71271 R10 2.31628 0.00014 0.00002 -0.00001 0.00001 2.31629 R11 2.92110 -0.00043 -0.00004 0.00047 0.00043 2.92152 R12 2.07027 -0.00008 -0.00003 0.00076 0.00073 2.07100 R13 2.06074 0.00028 -0.00025 0.00060 0.00035 2.06110 R14 2.90096 0.00026 0.00009 -0.00054 -0.00045 2.90051 R15 2.89914 -0.00023 -0.00012 0.00070 0.00058 2.89971 R16 2.07150 -0.00024 -0.00005 -0.00030 -0.00035 2.07115 R17 2.07588 0.00003 0.00000 0.00010 0.00010 2.07598 R18 2.07074 -0.00002 0.00000 0.00004 0.00003 2.07078 R19 2.07163 -0.00002 0.00000 -0.00001 -0.00002 2.07162 R20 2.07413 0.00027 0.00008 -0.00020 -0.00012 2.07400 R21 2.06954 0.00021 0.00000 0.00004 0.00004 2.06959 R22 2.07142 -0.00006 0.00004 -0.00021 -0.00017 2.07125 R23 2.71646 -0.00017 0.00019 -0.00136 -0.00118 2.71528 R24 2.31753 -0.00016 -0.00019 0.00115 0.00096 2.31850 R25 2.64418 0.00085 -0.00009 0.00137 0.00127 2.64545 R26 2.76959 -0.00001 0.00007 -0.00064 -0.00057 2.76903 R27 2.73474 0.00016 0.00004 0.00065 0.00068 2.73543 R28 2.91837 0.00040 0.00012 0.00053 0.00065 2.91902 R29 2.07143 -0.00006 0.00001 -0.00029 -0.00027 2.07115 R30 2.06276 -0.00004 0.00000 -0.00018 -0.00018 2.06258 R31 2.90145 0.00002 0.00001 -0.00002 -0.00001 2.90144 R32 2.89871 -0.00002 -0.00001 0.00007 0.00006 2.89877 R33 2.06978 0.00009 -0.00001 0.00042 0.00041 2.07019 R34 2.07173 -0.00002 0.00000 -0.00003 -0.00003 2.07169 R35 2.07069 0.00001 0.00000 0.00004 0.00004 2.07073 R36 2.07587 0.00000 0.00000 -0.00002 -0.00002 2.07585 R37 2.07534 -0.00012 -0.00002 -0.00026 -0.00028 2.07506 R38 2.07127 0.00000 0.00000 0.00001 0.00002 2.07128 R39 2.07011 -0.00001 0.00000 -0.00008 -0.00008 2.07003 R40 2.62137 -0.00006 0.00001 0.00001 0.00002 2.62139 R41 3.32541 -0.00001 -0.00001 0.00010 0.00009 3.32549 R42 2.67724 0.00013 0.00001 0.00015 0.00016 2.67740 R43 2.04194 -0.00041 -0.00008 -0.00060 -0.00068 2.04126 R44 3.25678 -0.00006 -0.00002 -0.00015 -0.00017 3.25661 R45 2.59215 -0.00012 -0.00001 -0.00020 -0.00021 2.59194 R46 2.04510 0.00001 0.00000 0.00001 0.00001 2.04511 R47 2.04918 -0.00001 0.00000 -0.00001 -0.00001 2.04917 R48 2.62231 0.00035 -0.00014 0.00027 0.00013 2.62245 R49 3.33718 -0.00083 0.00035 0.00185 0.00221 3.33939 R50 2.67635 -0.00013 0.00028 -0.00104 -0.00076 2.67559 R51 2.04048 -0.00003 0.00015 -0.00092 -0.00077 2.03971 R52 2.59100 0.00011 0.00015 -0.00085 -0.00070 2.59029 R53 2.04938 -0.00004 -0.00011 0.00043 0.00033 2.04970 R54 3.25530 0.00029 -0.00054 0.00218 0.00164 3.25694 R55 2.04498 0.00009 0.00009 -0.00030 -0.00021 2.04477 A1 1.86381 0.00025 -0.00018 0.00024 0.00016 1.86398 A2 2.22927 0.00146 0.00119 -0.00676 -0.00568 2.22359 A3 2.18988 -0.00171 -0.00098 0.00681 0.00572 2.19560 A4 1.91329 0.00004 0.00000 0.00060 0.00057 1.91386 A5 2.48516 0.00002 0.00021 -0.00052 -0.00036 2.48480 A6 1.88435 -0.00006 -0.00022 0.00024 0.00004 1.88439 A7 1.91393 0.00028 0.00014 0.00039 0.00052 1.91445 A8 1.88767 -0.00021 0.00015 -0.00096 -0.00084 1.88683 A9 2.47890 -0.00007 -0.00036 0.00170 0.00127 2.48017 A10 2.28528 -0.00108 -0.00020 -0.00132 -0.00203 2.28325 A11 1.94220 -0.00004 0.00007 -0.00123 -0.00134 1.94086 A12 2.04900 0.00110 0.00009 -0.00276 -0.00317 2.04583 A13 1.99727 0.00001 0.00041 -0.00248 -0.00208 1.99519 A14 1.85121 0.00015 -0.00054 0.00415 0.00361 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-0.00001 -0.00005 -0.00035 -0.00041 3.12981 D119 -3.09677 0.00001 -0.00001 0.00086 0.00085 -3.09591 D120 0.03658 0.00000 -0.00006 0.00040 0.00033 0.03691 D121 -0.02388 0.00007 0.00012 0.00185 0.00197 -0.02191 D122 3.13953 0.00002 0.00006 0.00078 0.00084 3.14037 D123 0.01991 -0.00006 -0.00009 -0.00147 -0.00157 0.01834 D124 -3.11343 -0.00004 -0.00004 -0.00100 -0.00104 -3.11448 D125 3.13748 -0.00001 -0.00002 -0.00030 -0.00032 3.13716 D126 0.00414 0.00001 0.00003 0.00017 0.00020 0.00434 D127 -3.14015 0.00001 0.00184 -0.00816 -0.00631 3.13673 D128 0.04862 -0.00005 0.00235 -0.01040 -0.00804 0.04058 D129 0.01576 -0.00001 0.00035 0.00013 0.00048 0.01624 D130 -3.07866 -0.00007 0.00086 -0.00211 -0.00125 -3.07991 D131 3.12838 0.00017 -0.00128 0.00833 0.00706 3.13544 D132 -0.02566 0.00017 0.00002 0.00094 0.00096 -0.02470 D133 0.00641 -0.00022 -0.00067 -0.00146 -0.00213 0.00428 D134 -3.13451 0.00003 0.00059 -0.00403 -0.00343 -3.13795 D135 3.10159 -0.00017 -0.00112 0.00055 -0.00056 3.10102 D136 -0.03933 0.00008 0.00014 -0.00202 -0.00187 -0.04120 D137 -0.02644 0.00035 0.00068 0.00213 0.00280 -0.02364 D138 3.14048 0.00020 0.00098 -0.00166 -0.00068 3.13980 D139 3.11447 0.00009 -0.00060 0.00470 0.00411 3.11859 D140 -0.00179 -0.00005 -0.00029 0.00091 0.00063 -0.00116 D141 0.03005 -0.00029 -0.00040 -0.00175 -0.00216 0.02789 D142 -3.13457 -0.00016 -0.00068 0.00167 0.00099 -3.13358 Item Value Threshold Converged? Maximum Force 0.001710 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.160067 0.001800 NO RMS Displacement 0.043918 0.001200 NO Predicted change in Energy=-1.207951D-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 -1.707826 0.409360 -0.119979 2 6 0 -0.344581 0.602907 0.087248 3 6 0 0.339689 -0.636536 -0.043084 4 7 0 -1.888608 -0.956792 -0.376839 5 8 0 -0.552005 -2.856938 -0.602691 6 6 0 -3.064252 -1.696073 -0.839548 7 6 0 -3.623287 -2.709248 0.185675 8 1 0 -2.744792 -2.258453 -1.724268 9 1 0 -3.825860 -0.986670 -1.165577 10 6 0 -4.719073 -3.550896 -0.482715 11 1 0 -5.572829 -2.929174 -0.785033 12 1 0 -5.096610 -4.315746 0.205228 13 1 0 -4.342139 -4.062240 -1.376146 14 6 0 -4.130578 -2.068347 1.484320 15 1 0 -2.789562 -3.375050 0.436355 16 1 0 -5.049636 -1.491634 1.319176 17 1 0 -3.384726 -1.400498 1.928278 18 1 0 -4.365715 -2.840569 2.225754 19 6 0 0.637597 1.627398 0.372740 20 7 0 1.894616 0.931925 0.344506 21 6 0 1.705881 -0.436031 0.114672 22 8 0 0.556936 2.828718 0.608528 23 6 0 3.084317 1.649403 0.810294 24 6 0 3.585840 2.745484 -0.155682 25 1 0 2.806424 2.135848 1.752300 26 1 0 3.864209 0.919844 1.035730 27 6 0 4.728077 3.522764 0.514026 28 1 0 4.414058 3.954304 1.471641 29 1 0 5.067279 4.344682 -0.126389 30 1 0 5.593722 2.873939 0.704748 31 6 0 4.006024 2.218771 -1.533747 32 1 0 2.742926 3.430959 -0.296162 33 1 0 4.937886 1.640299 -1.481123 34 1 0 4.188080 3.053367 -2.220544 35 1 0 3.233061 1.584241 -1.980774 36 6 0 2.762595 -1.424021 0.064066 37 6 0 4.112688 -1.284278 -0.222279 38 16 0 2.389820 -3.116653 0.368773 39 6 0 4.035740 -3.573253 0.140064 40 6 0 4.832494 -2.503923 -0.180859 41 1 0 4.567728 -0.344272 -0.498197 42 1 0 5.893820 -2.583599 -0.388484 43 6 0 -2.751654 1.409933 -0.090271 44 6 0 -4.125321 1.274001 0.052492 45 6 0 -4.827916 2.503166 0.039177 46 1 0 -4.619313 0.326457 0.204701 47 6 0 -3.996583 3.581491 -0.118895 48 1 0 -5.904997 2.578922 0.142316 49 16 0 -2.338023 3.123276 -0.217211 50 1 0 -4.268106 4.627911 -0.164802 51 6 0 -0.636234 -1.658207 -0.361128 52 1 0 4.323023 -4.612194 0.236402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2003769 0.1208604 0.0786842 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 2963.4460328304 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000958 0.000047 0.001831 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) = -1909.12374814 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 0.002090606 0.000656401 0.000282287 2 6 -0.000454749 -0.000832021 -0.000788356 3 6 0.000459047 -0.000343552 0.000271754 4 7 -0.001050845 0.001244743 0.000743034 5 8 0.000087362 -0.000183986 0.000433288 6 6 -0.000726337 -0.000658772 -0.000021284 7 6 0.000079079 0.000044994 0.000490150 8 1 0.000090323 0.000145885 0.000279215 9 1 -0.000101989 0.000662250 0.000352396 10 6 -0.000120764 -0.000116290 -0.000190582 11 1 0.000019794 -0.000015759 -0.000051481 12 1 0.000017475 0.000021856 -0.000014932 13 1 -0.000118447 -0.000067136 0.000001432 14 6 0.000449986 0.000155532 -0.000434697 15 1 -0.000037623 0.000224635 -0.000198066 16 1 -0.000345103 0.000163567 0.000029992 17 1 0.000147070 0.000160539 0.000082911 18 1 -0.000006429 -0.000163393 -0.000172981 19 6 0.000383756 0.000875446 -0.000482747 20 7 -0.000174313 -0.000314784 0.000306730 21 6 -0.000209146 -0.000174728 0.000228638 22 8 -0.000368335 -0.000661403 0.000217917 23 6 -0.000178635 0.000449445 0.000204690 24 6 -0.000083820 0.000287983 -0.000390002 25 1 0.000337405 0.000058200 0.000299278 26 1 -0.000127392 0.000101015 -0.000090198 27 6 0.000049272 -0.000152526 0.000031326 28 1 -0.000008174 0.000023472 0.000008126 29 1 -0.000018193 -0.000026441 -0.000013073 30 1 0.000072912 0.000026676 0.000031180 31 6 0.000134577 -0.000375703 0.000246332 32 1 0.000301251 -0.000206758 0.000086579 33 1 0.000057358 -0.000524218 0.000149760 34 1 -0.000032427 0.000001370 0.000020051 35 1 -0.000028219 -0.000047488 -0.000025201 36 6 0.000108416 0.000267572 -0.000045787 37 6 -0.000209149 -0.000040396 -0.000081893 38 16 -0.000003130 -0.000002088 -0.000059643 39 6 0.000030350 0.000036179 0.000052523 40 6 0.000067316 0.000000659 -0.000037172 41 1 0.000162086 0.000593438 -0.000301865 42 1 -0.000006133 0.000005359 -0.000007934 43 6 -0.001261091 0.000363994 0.000059655 44 6 -0.000120597 -0.000101714 0.000086103 45 6 -0.000844164 -0.000420577 -0.000573111 46 1 0.000044965 -0.000410470 -0.000029659 47 6 0.000332108 -0.000159887 0.000108937 48 1 0.000195902 0.000186426 0.000140059 49 16 -0.000215915 -0.001218337 -0.000183640 50 1 0.000162931 0.000250638 0.000142831 51 6 0.000966669 0.000200071 -0.001204244 52 1 0.000003102 0.000010083 0.000011374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090606 RMS 0.000397674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003675685 RMS 0.000512997 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 5 6 7 8 9 DE= 6.38D-05 DEPred=-1.21D-04 R=-5.28D-01 Trust test=-5.28D-01 RLast= 1.74D-01 DXMaxT set to 2.31D-01 ITU= -1 1 1 0 0 1 0 -1 0 Eigenvalues --- 0.00190 0.00231 0.00266 0.00296 0.00297 Eigenvalues --- 0.00322 0.00331 0.01111 0.01155 0.01302 Eigenvalues --- 0.01379 0.01411 0.01476 0.01500 0.01578 Eigenvalues --- 0.01585 0.01659 0.01699 0.01701 0.01730 Eigenvalues --- 0.01812 0.01968 0.02002 0.02023 0.02059 Eigenvalues --- 0.02105 0.02116 0.02187 0.02249 0.02273 Eigenvalues --- 0.02305 0.02547 0.03143 0.03408 0.03603 Eigenvalues --- 0.04557 0.04565 0.04877 0.05024 0.05047 Eigenvalues --- 0.05214 0.05326 0.05366 0.05392 0.05397 Eigenvalues --- 0.05480 0.05484 0.05515 0.05519 0.05676 Eigenvalues --- 0.06857 0.09731 0.09756 0.13152 0.13422 Eigenvalues --- 0.13991 0.15972 0.15992 0.15996 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16011 0.16068 0.17047 0.17346 Eigenvalues --- 0.17449 0.18077 0.19054 0.22012 0.22107 Eigenvalues --- 0.22133 0.22597 0.23780 0.24052 0.24402 Eigenvalues --- 0.24616 0.24855 0.24925 0.24995 0.25014 Eigenvalues --- 0.25029 0.25107 0.25389 0.28012 0.28577 Eigenvalues --- 0.28923 0.28929 0.29027 0.29073 0.29104 Eigenvalues --- 0.30043 0.31926 0.32208 0.32808 0.33852 Eigenvalues --- 0.33887 0.33955 0.34005 0.34024 0.34089 Eigenvalues --- 0.34093 0.34102 0.34121 0.34128 0.34158 Eigenvalues --- 0.34163 0.34188 0.34208 0.34346 0.34408 Eigenvalues --- 0.34637 0.34984 0.35262 0.35451 0.35468 Eigenvalues --- 0.35537 0.35728 0.35787 0.36184 0.36351 Eigenvalues --- 0.36563 0.36802 0.37498 0.38557 0.38804 Eigenvalues --- 0.39131 0.40613 0.41631 0.41839 0.43589 Eigenvalues --- 0.44578 0.45030 0.45415 0.45824 0.46244 Eigenvalues --- 0.49321 0.49487 0.74128 0.90535 0.93358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.25180497D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40619 0.58534 0.00841 0.00007 Iteration 1 RMS(Cart)= 0.02459936 RMS(Int)= 0.00018158 Iteration 2 RMS(Cart)= 0.00032244 RMS(Int)= 0.00002718 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63130 0.00001 -0.00012 0.00002 -0.00009 2.63121 R2 2.64901 -0.00168 -0.00065 -0.00002 -0.00070 2.64831 R3 2.73300 0.00021 0.00205 -0.00127 0.00078 2.73378 R4 2.68676 0.00046 0.00079 -0.00053 0.00030 2.68706 R5 2.73571 0.00066 0.00101 -0.00036 0.00064 2.73635 R6 2.62636 -0.00026 -0.00015 -0.00011 -0.00027 2.62609 R7 2.73677 0.00002 -0.00021 0.00001 -0.00019 2.73658 R8 2.76622 0.00020 -0.00110 0.00130 0.00020 2.76642 R9 2.71271 0.00102 0.00064 0.00033 0.00093 2.71364 R10 2.31629 0.00011 0.00000 0.00010 0.00010 2.31638 R11 2.92152 -0.00062 -0.00028 -0.00052 -0.00080 2.92073 R12 2.07100 -0.00028 -0.00044 0.00017 -0.00027 2.07074 R13 2.06110 0.00039 -0.00022 0.00023 0.00000 2.06110 R14 2.90051 0.00035 0.00028 0.00027 0.00054 2.90105 R15 2.89971 -0.00036 -0.00036 -0.00020 -0.00056 2.89915 R16 2.07115 -0.00021 0.00021 -0.00054 -0.00034 2.07081 R17 2.07598 -0.00001 -0.00006 0.00007 0.00001 2.07599 R18 2.07078 -0.00003 -0.00002 -0.00002 -0.00004 2.07074 R19 2.07162 -0.00001 0.00001 -0.00003 -0.00002 2.07160 R20 2.07400 0.00037 0.00008 0.00040 0.00049 2.07449 R21 2.06959 0.00023 -0.00002 0.00030 0.00028 2.06987 R22 2.07125 -0.00001 0.00011 -0.00010 0.00000 2.07125 R23 2.71528 0.00033 0.00072 -0.00026 0.00046 2.71574 R24 2.31850 -0.00059 -0.00059 0.00011 -0.00048 2.31802 R25 2.64545 -0.00086 -0.00076 0.00029 -0.00046 2.64498 R26 2.76903 0.00036 0.00034 0.00001 0.00036 2.76938 R27 2.73543 -0.00045 -0.00041 0.00017 -0.00024 2.73519 R28 2.91902 -0.00067 -0.00038 -0.00007 -0.00045 2.91857 R29 2.07115 0.00020 0.00016 0.00001 0.00017 2.07132 R30 2.06258 -0.00018 0.00011 -0.00031 -0.00020 2.06238 R31 2.90144 0.00003 0.00001 0.00004 0.00005 2.90149 R32 2.89877 0.00002 -0.00004 0.00004 0.00000 2.89878 R33 2.07019 -0.00037 -0.00024 -0.00007 -0.00032 2.06987 R34 2.07169 0.00002 0.00002 -0.00001 0.00001 2.07171 R35 2.07073 -0.00002 -0.00002 0.00001 -0.00001 2.07071 R36 2.07585 0.00005 0.00001 0.00004 0.00005 2.07590 R37 2.07506 0.00032 0.00017 0.00007 0.00023 2.07529 R38 2.07128 -0.00002 -0.00001 0.00000 -0.00001 2.07127 R39 2.07003 0.00006 0.00005 0.00000 0.00005 2.07008 R40 2.62139 0.00003 -0.00001 0.00004 0.00003 2.62142 R41 3.32549 -0.00011 -0.00005 -0.00008 -0.00014 3.32536 R42 2.67740 -0.00002 -0.00009 0.00013 0.00004 2.67743 R43 2.04126 0.00067 0.00040 -0.00005 0.00035 2.04161 R44 3.25661 0.00015 0.00010 -0.00002 0.00008 3.25669 R45 2.59194 0.00011 0.00013 -0.00010 0.00003 2.59197 R46 2.04511 -0.00001 -0.00001 0.00000 0.00000 2.04511 R47 2.04917 0.00000 0.00001 -0.00001 -0.00001 2.04916 R48 2.62245 0.00028 -0.00008 0.00034 0.00026 2.62271 R49 3.33939 -0.00137 -0.00133 -0.00016 -0.00149 3.33790 R50 2.67559 0.00012 0.00047 -0.00009 0.00038 2.67597 R51 2.03971 0.00034 0.00046 -0.00040 0.00006 2.03977 R52 2.59029 0.00045 0.00043 -0.00003 0.00040 2.59069 R53 2.04970 -0.00017 -0.00020 -0.00005 -0.00025 2.04945 R54 3.25694 -0.00007 -0.00100 0.00042 -0.00058 3.25636 R55 2.04477 0.00019 0.00013 0.00015 0.00028 2.04506 A1 1.86398 0.00042 -0.00010 0.00031 0.00015 1.86412 A2 2.22359 0.00326 0.00349 0.00126 0.00481 2.22839 A3 2.19560 -0.00368 -0.00350 -0.00149 -0.00493 2.19066 A4 1.91386 -0.00014 -0.00034 0.00041 0.00008 1.91395 A5 2.48480 0.00022 0.00022 -0.00024 0.00001 2.48481 A6 1.88439 -0.00008 -0.00003 0.00000 -0.00004 1.88435 A7 1.91445 -0.00025 -0.00030 0.00023 -0.00007 1.91438 A8 1.88683 -0.00017 0.00050 -0.00071 -0.00020 1.88664 A9 2.48017 0.00041 -0.00078 0.00093 0.00021 2.48038 A10 2.28325 -0.00181 0.00118 -0.00381 -0.00234 2.28091 A11 1.94086 0.00014 0.00080 -0.00104 -0.00015 1.94072 A12 2.04583 0.00166 0.00191 -0.00060 0.00159 2.04742 A13 1.99519 0.00017 0.00125 -0.00110 0.00015 1.99534 A14 1.85483 -0.00001 -0.00217 0.00239 0.00022 1.85504 A15 1.90373 -0.00041 -0.00006 -0.00196 -0.00202 1.90172 A16 1.88016 0.00006 -0.00051 0.00100 0.00049 1.88065 A17 1.95194 0.00000 0.00142 -0.00110 0.00032 1.95226 A18 1.87130 0.00021 -0.00022 0.00118 0.00096 1.87226 A19 1.90576 0.00012 -0.00057 0.00101 0.00044 1.90620 A20 1.99002 -0.00035 0.00128 -0.00197 -0.00069 1.98933 A21 1.84910 0.00000 -0.00058 -0.00027 -0.00085 1.84825 A22 1.94073 0.00018 0.00076 -0.00007 0.00068 1.94141 A23 1.88553 -0.00004 -0.00047 0.00081 0.00033 1.88587 A24 1.88771 0.00010 -0.00057 0.00062 0.00005 1.88777 A25 1.94372 0.00000 -0.00047 0.00058 0.00012 1.94383 A26 1.93405 -0.00004 -0.00005 -0.00006 -0.00011 1.93394 A27 1.94464 0.00019 0.00042 0.00005 0.00048 1.94512 A28 1.87552 0.00001 0.00015 -0.00020 -0.00006 1.87546 A29 1.88275 -0.00010 -0.00011 -0.00015 -0.00027 1.88248 A30 1.88025 -0.00007 0.00007 -0.00026 -0.00019 1.88006 A31 1.94870 0.00015 0.00117 -0.00048 0.00069 1.94939 A32 1.95264 0.00007 0.00034 0.00003 0.00037 1.95301 A33 1.92746 -0.00037 -0.00101 -0.00028 -0.00129 1.92617 A34 1.88689 -0.00004 -0.00053 0.00079 0.00027 1.88715 A35 1.86749 0.00005 0.00010 -0.00049 -0.00039 1.86710 A36 1.87708 0.00015 -0.00012 0.00045 0.00033 1.87742 A37 1.82051 -0.00030 -0.00029 0.00012 -0.00016 1.82035 A38 2.32708 -0.00031 0.00002 -0.00054 -0.00049 2.32659 A39 2.13557 0.00060 0.00010 0.00045 0.00058 2.13615 A40 1.93719 0.00014 0.00013 -0.00003 0.00010 1.93729 A41 2.05674 0.00180 0.00162 0.00008 0.00171 2.05845 A42 2.26545 -0.00194 -0.00266 0.00127 -0.00139 2.26406 A43 1.86726 0.00050 0.00069 -0.00026 0.00043 1.86769 A44 2.23340 0.00156 0.00161 -0.00079 0.00083 2.23424 A45 2.18252 -0.00206 -0.00231 0.00104 -0.00126 2.18126 A46 1.99574 0.00015 0.00027 -0.00002 0.00026 1.99600 A47 1.85946 0.00017 0.00204 0.00061 0.00266 1.86212 A48 1.89495 -0.00006 -0.00177 -0.00014 -0.00192 1.89304 A49 1.88060 0.00077 0.00234 0.00067 0.00301 1.88361 A50 1.95139 -0.00089 -0.00245 -0.00083 -0.00328 1.94811 A51 1.87582 -0.00008 -0.00020 -0.00023 -0.00043 1.87539 A52 1.90498 0.00036 -0.00026 0.00004 -0.00022 1.90476 A53 1.99006 -0.00124 -0.00193 -0.00051 -0.00243 1.98763 A54 1.84874 0.00040 0.00097 0.00023 0.00120 1.84994 A55 1.94110 0.00045 -0.00003 -0.00005 -0.00008 1.94103 A56 1.88765 -0.00028 0.00055 0.00002 0.00058 1.88823 A57 1.88643 0.00034 0.00088 0.00030 0.00118 1.88761 A58 1.94678 -0.00001 0.00001 -0.00003 -0.00003 1.94675 A59 1.93381 -0.00006 -0.00020 0.00008 -0.00012 1.93369 A60 1.94225 0.00011 0.00015 0.00008 0.00024 1.94248 A61 1.87960 0.00001 0.00000 -0.00003 -0.00003 1.87957 A62 1.88238 -0.00004 0.00001 -0.00002 -0.00001 1.88237 A63 1.87608 -0.00002 0.00003 -0.00008 -0.00005 1.87603 A64 1.95012 -0.00008 -0.00015 0.00004 -0.00011 1.95001 A65 1.92512 0.00004 0.00019 0.00002 0.00021 1.92533 A66 1.95220 -0.00003 -0.00018 -0.00001 -0.00019 1.95201 A67 1.86524 0.00017 0.00041 0.00014 0.00056 1.86579 A68 1.88938 -0.00009 -0.00024 -0.00022 -0.00045 1.88893 A69 1.87818 0.00000 -0.00001 0.00002 0.00001 1.87819 A70 2.27701 -0.00121 -0.00160 0.00100 -0.00060 2.27640 A71 2.08955 0.00095 0.00127 -0.00087 0.00040 2.08996 A72 1.91644 0.00025 0.00032 -0.00016 0.00016 1.91660 A73 1.98418 -0.00012 -0.00017 0.00004 -0.00012 1.98405 A74 2.15363 -0.00003 -0.00035 0.00037 0.00002 2.15365 A75 2.14429 0.00015 0.00054 -0.00047 0.00007 2.14436 A76 1.60035 -0.00018 -0.00029 0.00020 -0.00009 1.60026 A77 1.95983 0.00011 0.00018 -0.00014 0.00003 1.95986 A78 2.08987 -0.00005 -0.00005 0.00003 -0.00002 2.08985 A79 2.23327 -0.00006 -0.00014 0.00011 -0.00003 2.23324 A80 1.96367 -0.00005 -0.00008 0.00007 -0.00001 1.96367 A81 2.15904 0.00002 0.00006 -0.00005 0.00001 2.15905 A82 2.16044 0.00003 0.00002 -0.00003 -0.00001 2.16043 A83 2.27678 -0.00055 0.00465 -0.00112 0.00354 2.28032 A84 2.09482 0.00005 -0.00454 0.00079 -0.00375 2.09107 A85 1.91140 0.00050 -0.00005 0.00030 0.00025 1.91165 A86 1.98799 -0.00021 -0.00051 0.00035 -0.00016 1.98783 A87 2.15738 -0.00013 0.00161 -0.00084 0.00077 2.15816 A88 2.13688 0.00034 -0.00115 0.00053 -0.00062 2.13626 A89 1.96392 -0.00043 0.00049 -0.00091 -0.00042 1.96350 A90 2.15616 0.00040 0.00000 0.00061 0.00060 2.15676 A91 2.16310 0.00003 -0.00049 0.00030 -0.00019 2.16291 A92 1.96175 0.00019 -0.00095 0.00107 0.00012 1.96187 A93 2.23126 0.00011 0.00071 -0.00044 0.00027 2.23153 A94 2.08998 -0.00030 0.00019 -0.00058 -0.00039 2.08959 A95 1.59922 -0.00004 0.00098 -0.00065 0.00032 1.59954 A96 1.81894 -0.00026 -0.00089 0.00085 -0.00011 1.81883 A97 2.32800 0.00000 0.00096 -0.00130 -0.00028 2.32773 A98 2.13608 0.00027 0.00003 0.00036 0.00047 2.13654 D1 0.00412 -0.00009 -0.00393 0.00466 0.00073 0.00485 D2 3.12471 0.00018 -0.01248 0.01810 0.00564 3.13035 D3 -3.13050 -0.00021 0.00502 -0.00790 -0.00293 -3.13343 D4 -0.00990 0.00006 -0.00354 0.00555 0.00197 -0.00793 D5 -2.97659 -0.00033 -0.02892 0.02954 0.00060 -2.97599 D6 -0.01769 -0.00018 0.00251 -0.00768 -0.00517 -0.02286 D7 0.15817 -0.00018 -0.03757 0.04184 0.00422 0.16239 D8 3.11707 -0.00003 -0.00614 0.00463 -0.00156 3.11551 D9 -2.81910 -0.00009 -0.00672 0.00340 -0.00332 -2.82242 D10 0.29952 0.00009 -0.00223 0.00172 -0.00051 0.29901 D11 0.33072 -0.00025 0.00377 -0.01142 -0.00766 0.32307 D12 -2.83384 -0.00007 0.00826 -0.01311 -0.00485 -2.83869 D13 3.10344 0.00026 -0.00331 0.00632 0.00301 3.10646 D14 0.01055 0.00033 0.00391 -0.00006 0.00385 0.01440 D15 -0.02467 0.00009 0.00217 -0.00230 -0.00014 -0.02481 D16 -3.11757 0.00015 0.00939 -0.00868 0.00070 -3.11687 D17 -3.08183 -0.00056 0.00412 -0.01331 -0.00920 -3.09103 D18 0.06753 0.00012 0.01574 -0.01744 -0.00172 0.06581 D19 0.03898 -0.00030 -0.00435 0.00001 -0.00434 0.03464 D20 -3.09485 0.00039 0.00727 -0.00413 0.00314 -3.09171 D21 -0.00100 0.00016 0.00104 0.00369 0.00473 0.00373 D22 3.13644 0.00049 0.00544 0.00030 0.00574 -3.14101 D23 3.06519 0.00001 -0.01005 0.01346 0.00341 3.06860 D24 -0.08054 0.00034 -0.00565 0.01007 0.00441 -0.07613 D25 -0.02022 -0.00041 -0.00223 -0.00441 -0.00663 -0.02685 D26 3.10160 0.00012 0.00895 -0.00981 -0.00088 3.10072 D27 -3.08713 -0.00026 0.00879 -0.01412 -0.00532 -3.09245 D28 0.03469 0.00027 0.01996 -0.01952 0.00043 0.03512 D29 -2.01224 0.00012 0.02690 -0.03442 -0.00754 -2.01977 D30 2.19956 -0.00005 0.02828 -0.03664 -0.00838 2.19119 D31 0.18735 -0.00009 0.02969 -0.03830 -0.00863 0.17872 D32 1.32100 0.00012 -0.00600 0.00468 -0.00130 1.31970 D33 -0.75039 -0.00005 -0.00462 0.00247 -0.00214 -0.75253 D34 -2.76260 -0.00009 -0.00321 0.00080 -0.00239 -2.76499 D35 0.02352 0.00037 -0.00015 0.00749 0.00733 0.03085 D36 -3.10105 -0.00008 -0.00977 0.01216 0.00238 -3.09867 D37 3.00989 0.00011 0.02651 -0.02450 0.00198 3.01186 D38 -0.11469 -0.00034 0.01689 -0.01983 -0.00296 -0.11765 D39 -3.00475 -0.00018 -0.00750 0.00022 -0.00728 -3.01203 D40 1.09596 -0.00026 -0.00899 0.00098 -0.00802 1.08794 D41 -0.97796 -0.00017 -0.00864 0.00151 -0.00712 -0.98509 D42 -0.94777 -0.00005 -0.00981 0.00323 -0.00659 -0.95435 D43 -3.13024 -0.00012 -0.01131 0.00398 -0.00733 -3.13757 D44 1.07902 -0.00004 -0.01095 0.00452 -0.00643 1.07259 D45 1.10425 0.00024 -0.00959 0.00466 -0.00493 1.09932 D46 -1.07822 0.00017 -0.01108 0.00542 -0.00567 -1.08389 D47 3.13104 0.00025 -0.01073 0.00595 -0.00477 3.12627 D48 -1.10867 0.00010 -0.00356 0.00573 0.00217 -1.10649 D49 3.08776 0.00011 -0.00340 0.00564 0.00224 3.09000 D50 0.99441 0.00011 -0.00373 0.00597 0.00224 0.99665 D51 1.10221 -0.00014 -0.00178 0.00388 0.00210 1.10431 D52 -0.98455 -0.00012 -0.00162 0.00379 0.00217 -0.98238 D53 -3.07789 -0.00013 -0.00195 0.00411 0.00216 -3.07573 D54 -3.11207 0.00006 -0.00233 0.00509 0.00277 -3.10930 D55 1.08436 0.00007 -0.00217 0.00500 0.00284 1.08719 D56 -1.00899 0.00007 -0.00250 0.00533 0.00283 -1.00616 D57 1.22025 0.00012 0.00368 0.00197 0.00565 1.22591 D58 -0.89718 0.00002 0.00329 0.00126 0.00455 -0.89263 D59 -2.98738 0.00004 0.00390 0.00086 0.00476 -2.98262 D60 -0.94352 0.00009 0.00286 0.00219 0.00505 -0.93847 D61 -3.06095 -0.00001 0.00246 0.00148 0.00395 -3.05700 D62 1.13203 0.00001 0.00307 0.00108 0.00416 1.13619 D63 -3.01111 -0.00003 0.00335 0.00087 0.00421 -3.00690 D64 1.15464 -0.00013 0.00295 0.00016 0.00311 1.15775 D65 -0.93556 -0.00011 0.00356 -0.00025 0.00332 -0.93224 D66 -0.04097 0.00040 0.00515 0.00230 0.00745 -0.03352 D67 -2.97276 0.00068 0.00940 -0.00356 0.00583 -2.96693 D68 3.09394 -0.00019 -0.00485 0.00585 0.00100 3.09494 D69 0.16215 0.00008 -0.00060 0.00000 -0.00062 0.16153 D70 0.02699 -0.00035 -0.00395 -0.00375 -0.00770 0.01930 D71 -3.11061 -0.00067 -0.00818 -0.00048 -0.00867 -3.11928 D72 2.92653 -0.00003 -0.00810 0.00279 -0.00532 2.92121 D73 -0.21107 -0.00036 -0.01233 0.00606 -0.00629 -0.21736 D74 -1.26871 -0.00152 -0.02023 -0.00609 -0.02632 -1.29503 D75 0.80668 -0.00037 -0.01574 -0.00485 -0.02059 0.78609 D76 2.82227 -0.00040 -0.01580 -0.00487 -0.02066 2.80161 D77 2.12876 -0.00162 -0.01561 -0.01301 -0.02862 2.10014 D78 -2.07904 -0.00047 -0.01113 -0.01176 -0.02289 -2.10192 D79 -0.06345 -0.00050 -0.01118 -0.01178 -0.02296 -0.08641 D80 2.72533 -0.00046 -0.00367 -0.00154 -0.00521 2.72012 D81 -0.39349 -0.00033 -0.00317 0.00035 -0.00282 -0.39631 D82 -0.42111 -0.00007 0.00146 -0.00550 -0.00403 -0.42514 D83 2.74326 0.00006 0.00197 -0.00361 -0.00165 2.74162 D84 3.03024 0.00050 0.00080 0.00094 0.00174 3.03198 D85 -1.07056 0.00047 -0.00085 0.00053 -0.00032 -1.07088 D86 1.00155 0.00044 -0.00023 0.00077 0.00054 1.00209 D87 0.96683 -0.00032 -0.00355 -0.00028 -0.00383 0.96299 D88 -3.13398 -0.00035 -0.00521 -0.00069 -0.00589 -3.13987 D89 -1.06186 -0.00038 -0.00458 -0.00045 -0.00503 -1.06689 D90 -1.09066 -0.00019 -0.00335 0.00006 -0.00330 -1.09396 D91 1.09172 -0.00022 -0.00501 -0.00035 -0.00536 1.08636 D92 -3.11935 -0.00025 -0.00438 -0.00011 -0.00449 -3.12385 D93 -0.99239 -0.00053 -0.00209 -0.00015 -0.00224 -0.99463 D94 -3.08617 -0.00050 -0.00195 -0.00014 -0.00209 -3.08827 D95 1.11067 -0.00050 -0.00196 -0.00014 -0.00210 1.10857 D96 3.08018 0.00048 0.00062 0.00051 0.00113 3.08131 D97 0.98639 0.00051 0.00075 0.00052 0.00127 0.98766 D98 -1.09995 0.00051 0.00074 0.00052 0.00126 -1.09869 D99 1.01131 -0.00002 -0.00079 0.00016 -0.00063 1.01068 D100 -1.08247 0.00001 -0.00066 0.00017 -0.00049 -1.08296 D101 3.11437 0.00001 -0.00066 0.00017 -0.00049 3.11388 D102 -1.23574 0.00024 0.00575 0.00190 0.00765 -1.22809 D103 2.97534 0.00006 0.00520 0.00168 0.00688 2.98222 D104 0.88562 0.00004 0.00521 0.00164 0.00685 0.89247 D105 0.92731 0.00013 0.00390 0.00152 0.00543 0.93274 D106 -1.14479 -0.00005 0.00336 0.00130 0.00466 -1.14013 D107 3.04868 -0.00006 0.00336 0.00126 0.00463 3.05330 D108 2.99692 0.00026 0.00511 0.00171 0.00682 3.00374 D109 0.92481 0.00008 0.00457 0.00149 0.00605 0.93087 D110 -1.16491 0.00007 0.00457 0.00145 0.00602 -1.15889 D111 -3.13371 0.00005 -0.00033 0.00156 0.00123 -3.13248 D112 -0.04111 0.00000 0.00013 0.00031 0.00044 -0.04067 D113 -0.01314 -0.00007 -0.00079 -0.00018 -0.00097 -0.01411 D114 3.07946 -0.00011 -0.00032 -0.00144 -0.00176 3.07770 D115 -3.14034 -0.00005 0.00066 -0.00159 -0.00093 -3.14127 D116 0.01967 0.00008 0.00110 -0.00008 0.00101 0.02068 D117 -0.00302 0.00001 -0.00007 0.00044 0.00038 -0.00264 D118 3.12981 0.00000 0.00024 -0.00021 0.00003 3.12984 D119 -3.09591 0.00006 -0.00051 0.00167 0.00116 -3.09475 D120 0.03691 0.00005 -0.00020 0.00102 0.00082 0.03773 D121 -0.02191 -0.00007 -0.00116 0.00034 -0.00082 -0.02273 D122 3.14037 -0.00002 -0.00049 0.00024 -0.00025 3.14012 D123 0.01834 0.00005 0.00092 -0.00050 0.00042 0.01876 D124 -3.11448 0.00006 0.00062 0.00015 0.00077 -3.11371 D125 3.13716 -0.00001 0.00019 -0.00040 -0.00021 3.13695 D126 0.00434 0.00000 -0.00012 0.00025 0.00013 0.00448 D127 3.13673 0.00011 0.00384 -0.00088 0.00294 3.13967 D128 0.04058 0.00007 0.00492 -0.00169 0.00322 0.04381 D129 0.01624 -0.00005 -0.00025 0.00066 0.00040 0.01664 D130 -3.07991 -0.00010 0.00083 -0.00015 0.00069 -3.07922 D131 3.13544 0.00001 -0.00422 0.00381 -0.00043 3.13501 D132 -0.02470 0.00014 -0.00055 0.00243 0.00189 -0.02282 D133 0.00428 -0.00010 0.00118 -0.00448 -0.00330 0.00098 D134 -3.13795 0.00012 0.00211 0.00042 0.00253 -3.13542 D135 3.10102 -0.00007 0.00020 -0.00373 -0.00354 3.09748 D136 -0.04120 0.00015 0.00112 0.00118 0.00229 -0.03891 D137 -0.02364 0.00021 -0.00157 0.00629 0.00473 -0.01891 D138 3.13980 0.00019 0.00052 0.00427 0.00479 -3.13860 D139 3.11859 -0.00001 -0.00249 0.00137 -0.00113 3.11746 D140 -0.00116 -0.00004 -0.00041 -0.00065 -0.00107 -0.00222 D141 0.02789 -0.00020 0.00121 -0.00502 -0.00381 0.02408 D142 -3.13358 -0.00017 -0.00067 -0.00318 -0.00386 -3.13743 Item Value Threshold Converged? Maximum Force 0.003676 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.126968 0.001800 NO RMS Displacement 0.024686 0.001200 NO Predicted change in Energy=-1.367652D-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 -1.712384 0.411373 -0.123658 2 6 0 -0.349404 0.608659 0.081475 3 6 0 0.337586 -0.629898 -0.044621 4 7 0 -1.890749 -0.955938 -0.373943 5 8 0 -0.548529 -2.852769 -0.602433 6 6 0 -3.067081 -1.696641 -0.832951 7 6 0 -3.619611 -2.712726 0.192284 8 1 0 -2.750944 -2.255970 -1.720620 9 1 0 -3.830586 -0.986387 -1.152631 10 6 0 -4.724215 -3.548511 -0.469577 11 1 0 -5.578141 -2.922838 -0.763155 12 1 0 -5.098935 -4.313808 0.219375 13 1 0 -4.357015 -4.058964 -1.367546 14 6 0 -4.111859 -2.075745 1.498275 15 1 0 -2.785157 -3.381449 0.431731 16 1 0 -5.033682 -1.499327 1.346329 17 1 0 -3.361175 -1.408860 1.935858 18 1 0 -4.337727 -2.851114 2.239310 19 6 0 0.630535 1.635959 0.366289 20 7 0 1.888507 0.941373 0.347857 21 6 0 1.702960 -0.426243 0.114911 22 8 0 0.546359 2.836866 0.601641 23 6 0 3.075590 1.658005 0.822142 24 6 0 3.606732 2.728512 -0.156223 25 1 0 2.787969 2.163278 1.751338 26 1 0 3.844607 0.925215 1.072557 27 6 0 4.744348 3.507570 0.519321 28 1 0 4.416221 3.963781 1.460638 29 1 0 5.105754 4.311233 -0.132011 30 1 0 5.598531 2.853643 0.741799 31 6 0 4.048891 2.165302 -1.512815 32 1 0 2.774442 3.419430 -0.328488 33 1 0 4.969443 1.572713 -1.426453 34 1 0 4.259900 2.981583 -2.213192 35 1 0 3.275695 1.533521 -1.963379 36 6 0 2.763089 -1.410277 0.062335 37 6 0 4.111819 -1.264948 -0.227704 38 16 0 2.397408 -3.104637 0.365614 39 6 0 4.044708 -3.554487 0.133178 40 6 0 4.836499 -2.481814 -0.188928 41 1 0 4.562264 -0.322955 -0.505105 42 1 0 5.897548 -2.557246 -0.399509 43 6 0 -2.763763 1.404643 -0.094980 44 6 0 -4.137326 1.263549 0.045094 45 6 0 -4.844707 2.490138 0.027083 46 1 0 -4.628587 0.314804 0.198880 47 6 0 -4.016188 3.571360 -0.127772 48 1 0 -5.921903 2.562808 0.129835 49 16 0 -2.356402 3.118472 -0.224642 50 1 0 -4.290464 4.617289 -0.172034 51 6 0 -0.635781 -1.653809 -0.362829 52 1 0 4.336273 -4.592383 0.227882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2015787 0.1203534 0.0786434 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 2963.6762761587 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000635 0.000147 -0.000430 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) = -1909.12389706 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 0.001150633 0.000142657 0.000603825 2 6 -0.000350740 -0.000382888 -0.000714306 3 6 0.000247278 -0.000167050 -0.000270743 4 7 -0.000540647 0.000801745 0.000290598 5 8 0.000009738 -0.000051166 0.000295423 6 6 -0.000525967 -0.000468757 -0.000261142 7 6 0.000109611 0.000085608 0.000338759 8 1 0.000031070 0.000062967 0.000145699 9 1 -0.000028919 0.000288816 0.000181954 10 6 -0.000041926 -0.000036750 -0.000133601 11 1 0.000025045 0.000007603 -0.000015533 12 1 0.000023549 0.000008395 0.000001293 13 1 -0.000068459 -0.000036864 -0.000009595 14 6 0.000191567 0.000130251 -0.000240642 15 1 0.000000454 0.000113802 -0.000095613 16 1 -0.000157657 0.000149723 0.000012805 17 1 0.000072653 0.000061053 0.000020271 18 1 -0.000026060 -0.000090857 -0.000082058 19 6 0.000207013 0.000554129 0.000400070 20 7 -0.000121143 0.000096474 0.000190184 21 6 -0.000163174 -0.000238243 0.000432654 22 8 0.000022725 -0.000332935 -0.000159352 23 6 -0.000007237 -0.000029374 -0.000182419 24 6 0.000043820 0.000029447 -0.000032666 25 1 -0.000040943 -0.000012332 -0.000036281 26 1 0.000088385 -0.000142709 -0.000042608 27 6 0.000018553 0.000022012 -0.000009364 28 1 -0.000010445 -0.000002443 -0.000005951 29 1 0.000000142 0.000000095 -0.000001858 30 1 0.000003901 0.000000897 -0.000003659 31 6 -0.000015997 0.000036197 0.000028924 32 1 -0.000005878 -0.000015037 0.000005369 33 1 0.000008280 0.000030814 0.000013775 34 1 0.000000058 -0.000009145 -0.000009432 35 1 -0.000013885 0.000012423 -0.000016743 36 6 0.000107739 0.000093874 -0.000051096 37 6 -0.000080139 0.000061045 0.000033024 38 16 0.000001360 -0.000017535 0.000017151 39 6 0.000032133 -0.000003721 0.000006726 40 6 -0.000024136 -0.000029284 -0.000016944 41 1 -0.000011602 0.000056767 0.000082329 42 1 0.000002420 0.000005761 0.000002007 43 6 -0.000470821 0.000658852 -0.000113784 44 6 -0.000198720 -0.000106853 0.000062994 45 6 -0.000349038 -0.000284654 -0.000107644 46 1 0.000042809 -0.000302233 0.000015790 47 6 0.000100942 -0.000029686 -0.000089686 48 1 0.000109841 0.000129124 0.000088709 49 16 -0.000156999 -0.000893993 -0.000022320 50 1 0.000121817 0.000124568 0.000037155 51 6 0.000636140 -0.000083431 -0.000597255 52 1 0.000000856 0.000002838 0.000014804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150633 RMS 0.000235500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001852704 RMS 0.000214006 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 5 6 7 8 9 10 DE= -1.49D-04 DEPred=-1.37D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 3.8766D-01 2.3130D-01 Trust test= 1.09D+00 RLast= 7.71D-02 DXMaxT set to 2.31D-01 ITU= 1 -1 1 1 0 0 1 0 -1 0 Eigenvalues --- 0.00224 0.00231 0.00278 0.00297 0.00304 Eigenvalues --- 0.00322 0.00332 0.01134 0.01169 0.01289 Eigenvalues --- 0.01373 0.01413 0.01489 0.01507 0.01584 Eigenvalues --- 0.01607 0.01642 0.01694 0.01710 0.01770 Eigenvalues --- 0.01817 0.01986 0.02023 0.02048 0.02079 Eigenvalues --- 0.02104 0.02116 0.02213 0.02250 0.02275 Eigenvalues --- 0.02484 0.02654 0.03142 0.03435 0.03598 Eigenvalues --- 0.04562 0.04565 0.05000 0.05014 0.05091 Eigenvalues --- 0.05169 0.05326 0.05361 0.05392 0.05394 Eigenvalues --- 0.05480 0.05484 0.05525 0.05533 0.06140 Eigenvalues --- 0.06844 0.09738 0.09760 0.13287 0.13409 Eigenvalues --- 0.14227 0.15978 0.15991 0.15996 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16005 0.16018 0.16029 0.17290 0.17379 Eigenvalues --- 0.17635 0.18165 0.19070 0.22002 0.22130 Eigenvalues --- 0.22226 0.22596 0.23780 0.24057 0.24451 Eigenvalues --- 0.24579 0.24857 0.24939 0.24991 0.25003 Eigenvalues --- 0.25031 0.25195 0.25328 0.28038 0.28459 Eigenvalues --- 0.28923 0.28940 0.29031 0.29075 0.29122 Eigenvalues --- 0.29831 0.31931 0.32126 0.32511 0.33851 Eigenvalues --- 0.33887 0.33948 0.34005 0.34023 0.34089 Eigenvalues --- 0.34093 0.34103 0.34121 0.34128 0.34158 Eigenvalues --- 0.34163 0.34188 0.34208 0.34316 0.34381 Eigenvalues --- 0.34719 0.34908 0.35192 0.35450 0.35468 Eigenvalues --- 0.35554 0.35728 0.35780 0.36201 0.36267 Eigenvalues --- 0.36562 0.36966 0.37498 0.38552 0.38864 Eigenvalues --- 0.39003 0.40563 0.41630 0.41761 0.43509 Eigenvalues --- 0.44716 0.45073 0.45442 0.45682 0.46269 Eigenvalues --- 0.49327 0.49503 0.69252 0.90582 0.93347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.08042310D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02962 -0.04042 -0.01065 -0.03579 0.05724 Iteration 1 RMS(Cart)= 0.01243915 RMS(Int)= 0.00003051 Iteration 2 RMS(Cart)= 0.00006330 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63121 -0.00022 -0.00014 -0.00035 -0.00049 2.63072 R2 2.64831 -0.00093 -0.00026 -0.00037 -0.00064 2.64767 R3 2.73378 0.00011 0.00018 0.00024 0.00042 2.73420 R4 2.68706 0.00027 0.00006 0.00025 0.00032 2.68738 R5 2.73635 0.00027 0.00008 0.00040 0.00048 2.73683 R6 2.62609 -0.00005 -0.00004 -0.00003 -0.00007 2.62602 R7 2.73658 0.00008 0.00000 0.00006 0.00007 2.73664 R8 2.76642 0.00022 -0.00015 0.00138 0.00122 2.76765 R9 2.71364 0.00066 0.00019 0.00135 0.00152 2.71517 R10 2.31638 0.00000 0.00001 -0.00001 0.00001 2.31639 R11 2.92073 -0.00045 -0.00027 -0.00061 -0.00088 2.91984 R12 2.07074 -0.00014 -0.00007 -0.00020 -0.00027 2.07046 R13 2.06110 0.00015 -0.00003 0.00008 0.00006 2.06116 R14 2.90105 0.00014 0.00009 0.00032 0.00041 2.90146 R15 2.89915 -0.00017 -0.00010 -0.00036 -0.00046 2.89869 R16 2.07081 -0.00009 -0.00001 -0.00035 -0.00036 2.07045 R17 2.07599 -0.00001 0.00000 0.00000 0.00000 2.07598 R18 2.07074 -0.00002 -0.00001 -0.00003 -0.00004 2.07070 R19 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R20 2.07449 0.00021 0.00010 0.00034 0.00044 2.07493 R21 2.06987 0.00009 0.00004 0.00022 0.00026 2.07013 R22 2.07125 0.00001 0.00000 0.00003 0.00003 2.07128 R23 2.71574 -0.00008 0.00011 -0.00041 -0.00030 2.71544 R24 2.31802 -0.00036 -0.00011 -0.00018 -0.00029 2.31773 R25 2.64498 0.00002 0.00000 -0.00007 -0.00007 2.64491 R26 2.76938 -0.00006 0.00005 -0.00021 -0.00016 2.76922 R27 2.73519 -0.00009 -0.00004 -0.00010 -0.00014 2.73505 R28 2.91857 0.00008 -0.00001 0.00017 0.00016 2.91873 R29 2.07132 -0.00003 0.00002 -0.00008 -0.00006 2.07126 R30 2.06238 0.00015 0.00000 0.00030 0.00029 2.06267 R31 2.90149 0.00002 0.00000 0.00006 0.00006 2.90155 R32 2.89878 -0.00005 -0.00001 -0.00015 -0.00016 2.89862 R33 2.06987 -0.00001 -0.00003 -0.00002 -0.00006 2.06982 R34 2.07171 0.00000 0.00000 0.00000 0.00000 2.07170 R35 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 R36 2.07590 0.00000 0.00000 0.00002 0.00002 2.07593 R37 2.07529 -0.00001 0.00002 0.00000 0.00002 2.07531 R38 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R39 2.07008 0.00001 0.00001 0.00001 0.00002 2.07010 R40 2.62142 -0.00012 0.00000 -0.00020 -0.00021 2.62121 R41 3.32536 0.00002 -0.00001 0.00004 0.00003 3.32538 R42 2.67743 0.00002 0.00000 0.00006 0.00006 2.67749 R43 2.04161 0.00002 0.00002 0.00008 0.00010 2.04171 R44 3.25669 0.00002 0.00001 0.00006 0.00007 3.25676 R45 2.59197 0.00000 0.00001 -0.00002 -0.00001 2.59195 R46 2.04511 0.00000 0.00000 0.00000 0.00000 2.04510 R47 2.04916 0.00000 0.00000 0.00000 0.00000 2.04917 R48 2.62271 0.00022 0.00009 0.00045 0.00055 2.62325 R49 3.33790 -0.00098 -0.00047 -0.00220 -0.00267 3.33524 R50 2.67597 0.00004 0.00005 0.00026 0.00031 2.67628 R51 2.03977 0.00025 0.00002 -0.00002 0.00000 2.03977 R52 2.59069 0.00028 0.00007 0.00031 0.00038 2.59108 R53 2.04945 -0.00009 -0.00003 -0.00024 -0.00028 2.04917 R54 3.25636 -0.00003 -0.00007 -0.00022 -0.00029 3.25607 R55 2.04506 0.00009 0.00003 0.00025 0.00028 2.04534 A1 1.86412 0.00029 0.00005 0.00029 0.00034 1.86446 A2 2.22839 0.00157 0.00076 0.00223 0.00300 2.23139 A3 2.19066 -0.00185 -0.00082 -0.00251 -0.00333 2.18733 A4 1.91395 -0.00003 0.00001 0.00041 0.00040 1.91435 A5 2.48481 0.00002 -0.00006 -0.00050 -0.00059 2.48422 A6 1.88435 0.00001 0.00005 0.00022 0.00026 1.88461 A7 1.91438 -0.00010 -0.00004 -0.00026 -0.00030 1.91408 A8 1.88664 -0.00010 -0.00001 -0.00051 -0.00052 1.88612 A9 2.48038 0.00021 -0.00001 0.00127 0.00125 2.48163 A10 2.28091 -0.00099 -0.00021 -0.00236 -0.00251 2.27839 A11 1.94072 0.00006 0.00005 -0.00056 -0.00048 1.94023 A12 2.04742 0.00092 0.00040 0.00029 0.00073 2.04815 A13 1.99534 -0.00008 -0.00005 -0.00082 -0.00088 1.99446 A14 1.85504 0.00005 0.00003 0.00094 0.00097 1.85602 A15 1.90172 -0.00013 -0.00030 -0.00173 -0.00204 1.89968 A16 1.88065 0.00015 0.00033 0.00061 0.00094 1.88159 A17 1.95226 -0.00005 -0.00008 -0.00006 -0.00015 1.95211 A18 1.87226 0.00008 0.00011 0.00133 0.00144 1.87370 A19 1.90620 0.00004 0.00001 0.00004 0.00005 1.90625 A20 1.98933 -0.00028 -0.00042 -0.00045 -0.00087 1.98846 A21 1.84825 0.00005 0.00001 -0.00073 -0.00072 1.84752 A22 1.94141 0.00016 0.00017 0.00024 0.00041 1.94182 A23 1.88587 -0.00004 0.00011 0.00063 0.00075 1.88661 A24 1.88777 0.00007 0.00014 0.00029 0.00042 1.88819 A25 1.94383 -0.00004 -0.00003 0.00000 -0.00003 1.94380 A26 1.93394 -0.00004 -0.00001 -0.00020 -0.00021 1.93373 A27 1.94512 0.00012 0.00010 0.00054 0.00063 1.94575 A28 1.87546 0.00003 0.00000 0.00003 0.00003 1.87549 A29 1.88248 -0.00004 -0.00004 -0.00022 -0.00026 1.88222 A30 1.88006 -0.00004 -0.00001 -0.00017 -0.00018 1.87988 A31 1.94939 0.00010 0.00013 0.00048 0.00061 1.95001 A32 1.95301 -0.00001 0.00003 0.00009 0.00012 1.95313 A33 1.92617 -0.00017 -0.00016 -0.00103 -0.00120 1.92497 A34 1.88715 -0.00003 -0.00006 0.00046 0.00039 1.88755 A35 1.86710 0.00003 0.00003 -0.00049 -0.00046 1.86664 A36 1.87742 0.00009 0.00004 0.00049 0.00053 1.87795 A37 1.82035 -0.00010 -0.00006 -0.00032 -0.00037 1.81998 A38 2.32659 0.00004 -0.00008 -0.00004 -0.00013 2.32646 A39 2.13615 0.00006 0.00015 0.00034 0.00049 2.13663 A40 1.93729 0.00011 0.00000 0.00036 0.00036 1.93765 A41 2.05845 0.00015 0.00010 0.00104 0.00114 2.05959 A42 2.26406 -0.00025 -0.00017 -0.00024 -0.00042 2.26364 A43 1.86769 0.00008 0.00007 0.00004 0.00011 1.86780 A44 2.23424 0.00035 0.00003 0.00134 0.00138 2.23561 A45 2.18126 -0.00043 -0.00010 -0.00138 -0.00148 2.17978 A46 1.99600 0.00014 0.00005 0.00040 0.00045 1.99645 A47 1.86212 -0.00006 0.00020 -0.00036 -0.00016 1.86196 A48 1.89304 -0.00008 -0.00016 -0.00032 -0.00048 1.89255 A49 1.88361 -0.00007 0.00018 -0.00014 0.00004 1.88366 A50 1.94811 0.00001 -0.00022 0.00004 -0.00018 1.94793 A51 1.87539 0.00005 -0.00003 0.00037 0.00035 1.87574 A52 1.90476 -0.00001 -0.00002 0.00006 0.00005 1.90480 A53 1.98763 0.00006 -0.00014 0.00011 -0.00004 1.98759 A54 1.84994 -0.00003 0.00007 -0.00014 -0.00007 1.84987 A55 1.94103 -0.00004 -0.00001 -0.00004 -0.00006 1.94097 A56 1.88823 0.00002 0.00004 -0.00001 0.00003 1.88826 A57 1.88761 -0.00001 0.00008 0.00001 0.00009 1.88770 A58 1.94675 -0.00002 -0.00001 -0.00007 -0.00009 1.94667 A59 1.93369 0.00000 -0.00002 0.00005 0.00003 1.93372 A60 1.94248 0.00000 0.00002 0.00004 0.00007 1.94255 A61 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A62 1.88237 0.00001 0.00000 0.00001 0.00002 1.88239 A63 1.87603 0.00000 0.00000 -0.00003 -0.00003 1.87599 A64 1.95001 -0.00003 -0.00001 -0.00016 -0.00017 1.94984 A65 1.92533 0.00001 0.00002 0.00004 0.00006 1.92539 A66 1.95201 0.00001 -0.00001 0.00008 0.00007 1.95208 A67 1.86579 0.00000 0.00003 -0.00001 0.00002 1.86581 A68 1.88893 0.00002 -0.00001 0.00011 0.00010 1.88903 A69 1.87819 -0.00001 -0.00001 -0.00007 -0.00007 1.87812 A70 2.27640 -0.00020 -0.00006 -0.00050 -0.00056 2.27585 A71 2.08996 0.00015 0.00003 0.00044 0.00047 2.09043 A72 1.91660 0.00005 0.00002 0.00010 0.00012 1.91672 A73 1.98405 -0.00001 -0.00002 -0.00004 -0.00005 1.98400 A74 2.15365 -0.00004 -0.00002 -0.00003 -0.00006 2.15359 A75 2.14436 0.00005 0.00004 0.00012 0.00016 2.14452 A76 1.60026 -0.00003 -0.00001 -0.00006 -0.00007 1.60019 A77 1.95986 -0.00001 0.00000 -0.00002 -0.00002 1.95984 A78 2.08985 0.00000 0.00000 -0.00002 -0.00002 2.08983 A79 2.23324 0.00001 0.00000 0.00005 0.00004 2.23329 A80 1.96367 0.00000 0.00000 0.00003 0.00003 1.96370 A81 2.15905 -0.00001 0.00000 -0.00005 -0.00005 2.15900 A82 2.16043 0.00000 -0.00001 0.00003 0.00003 2.16046 A83 2.28032 -0.00044 0.00075 -0.00002 0.00073 2.28105 A84 2.09107 0.00009 -0.00089 -0.00042 -0.00132 2.08976 A85 1.91165 0.00035 0.00014 0.00044 0.00058 1.91223 A86 1.98783 -0.00020 -0.00008 -0.00031 -0.00039 1.98744 A87 2.15816 -0.00008 0.00022 -0.00074 -0.00051 2.15764 A88 2.13626 0.00028 -0.00016 0.00104 0.00088 2.13714 A89 1.96350 -0.00022 -0.00012 -0.00042 -0.00054 1.96296 A90 2.15676 0.00024 0.00014 0.00089 0.00103 2.15779 A91 2.16291 -0.00002 -0.00004 -0.00047 -0.00050 2.16241 A92 1.96187 0.00007 0.00007 -0.00003 0.00004 1.96191 A93 2.23153 0.00011 0.00005 0.00067 0.00071 2.23224 A94 2.08959 -0.00018 -0.00011 -0.00071 -0.00083 2.08876 A95 1.59954 -0.00001 0.00001 0.00025 0.00025 1.59980 A96 1.81883 -0.00021 -0.00011 0.00016 0.00003 1.81886 A97 2.32773 0.00007 0.00008 -0.00030 -0.00024 2.32749 A98 2.13654 0.00015 0.00003 0.00026 0.00028 2.13683 D1 0.00485 -0.00008 -0.00095 -0.00144 -0.00240 0.00245 D2 3.13035 0.00009 -0.00122 0.01150 0.01027 3.14063 D3 -3.13343 -0.00013 -0.00045 -0.00491 -0.00539 -3.13882 D4 -0.00793 0.00005 -0.00073 0.00803 0.00728 -0.00065 D5 -2.97599 -0.00009 -0.00195 0.01415 0.01218 -2.96381 D6 -0.02286 0.00002 0.00107 -0.00315 -0.00208 -0.02495 D7 0.16239 -0.00004 -0.00240 0.01753 0.01509 0.17747 D8 3.11551 0.00007 0.00062 0.00023 0.00083 3.11634 D9 -2.82242 0.00009 0.00061 0.00548 0.00609 -2.81633 D10 0.29901 0.00014 0.00054 0.00513 0.00567 0.30468 D11 0.32307 0.00003 0.00117 0.00140 0.00257 0.32564 D12 -2.83869 0.00009 0.00110 0.00105 0.00215 -2.83654 D13 3.10646 0.00020 -0.00015 0.01234 0.01218 3.11864 D14 0.01440 0.00012 0.00050 0.00541 0.00592 0.02031 D15 -0.02481 0.00009 0.00002 0.00404 0.00405 -0.02076 D16 -3.11687 0.00001 0.00068 -0.00289 -0.00221 -3.11908 D17 -3.09103 -0.00019 0.00000 -0.01478 -0.01478 -3.10581 D18 0.06581 -0.00020 -0.00002 -0.01348 -0.01350 0.05231 D19 0.03464 -0.00002 -0.00028 -0.00197 -0.00224 0.03240 D20 -3.09171 -0.00003 -0.00029 -0.00067 -0.00096 -3.09267 D21 0.00373 -0.00012 0.00025 -0.00443 -0.00417 -0.00044 D22 -3.14101 -0.00006 0.00057 -0.00345 -0.00288 3.13930 D23 3.06860 -0.00003 -0.00076 0.00617 0.00542 3.07403 D24 -0.07613 0.00003 -0.00043 0.00715 0.00672 -0.06941 D25 -0.02685 -0.00010 0.00015 -0.00694 -0.00679 -0.03364 D26 3.10072 0.00012 0.00092 0.00321 0.00411 3.10483 D27 -3.09245 -0.00019 0.00115 -0.01744 -0.01630 -3.10875 D28 0.03512 0.00004 0.00191 -0.00730 -0.00540 0.02972 D29 -2.01977 0.00024 0.00519 -0.01746 -0.01227 -2.03205 D30 2.19119 0.00007 0.00479 -0.01837 -0.01359 2.17760 D31 0.17872 0.00001 0.00479 -0.01956 -0.01477 0.16395 D32 1.31970 0.00022 0.00203 0.00081 0.00284 1.32254 D33 -0.75253 0.00004 0.00163 -0.00011 0.00153 -0.75100 D34 -2.76499 -0.00001 0.00164 -0.00130 0.00034 -2.76465 D35 0.03085 0.00005 -0.00075 0.00628 0.00553 0.03638 D36 -3.09867 -0.00014 -0.00141 -0.00245 -0.00385 -3.10252 D37 3.01186 -0.00007 0.00179 -0.00877 -0.00702 3.00485 D38 -0.11765 -0.00026 0.00113 -0.01750 -0.01640 -0.13405 D39 -3.01203 -0.00013 -0.00094 -0.00449 -0.00543 -3.01746 D40 1.08794 -0.00016 -0.00086 -0.00451 -0.00537 1.08257 D41 -0.98509 -0.00012 -0.00080 -0.00412 -0.00492 -0.99000 D42 -0.95435 -0.00001 -0.00071 -0.00339 -0.00410 -0.95845 D43 -3.13757 -0.00005 -0.00063 -0.00341 -0.00404 3.14158 D44 1.07259 -0.00001 -0.00057 -0.00302 -0.00359 1.06900 D45 1.09932 0.00015 -0.00042 -0.00143 -0.00185 1.09747 D46 -1.08389 0.00012 -0.00034 -0.00145 -0.00179 -1.08568 D47 3.12627 0.00016 -0.00028 -0.00106 -0.00134 3.12493 D48 -1.10649 0.00009 0.00010 0.00278 0.00288 -1.10362 D49 3.09000 0.00010 0.00013 0.00288 0.00300 3.09300 D50 0.99665 0.00009 0.00009 0.00287 0.00296 0.99961 D51 1.10431 -0.00013 -0.00032 0.00240 0.00209 1.10640 D52 -0.98238 -0.00011 -0.00029 0.00250 0.00221 -0.98017 D53 -3.07573 -0.00012 -0.00032 0.00249 0.00217 -3.07356 D54 -3.10930 0.00003 0.00002 0.00328 0.00331 -3.10599 D55 1.08719 0.00004 0.00005 0.00338 0.00343 1.09063 D56 -1.00616 0.00003 0.00002 0.00337 0.00339 -1.00277 D57 1.22591 0.00000 -0.00076 0.00085 0.00009 1.22600 D58 -0.89263 -0.00002 -0.00079 -0.00015 -0.00094 -0.89357 D59 -2.98262 -0.00001 -0.00075 -0.00013 -0.00088 -2.98350 D60 -0.93847 0.00003 -0.00058 0.00095 0.00037 -0.93810 D61 -3.05700 0.00001 -0.00061 -0.00005 -0.00067 -3.05767 D62 1.13619 0.00002 -0.00057 -0.00003 -0.00060 1.13558 D63 -3.00690 -0.00006 -0.00091 -0.00014 -0.00105 -3.00795 D64 1.15775 -0.00008 -0.00094 -0.00115 -0.00208 1.15567 D65 -0.93224 -0.00007 -0.00090 -0.00112 -0.00202 -0.93426 D66 -0.03352 -0.00006 0.00044 -0.00073 -0.00029 -0.03381 D67 -2.96693 -0.00004 0.00074 -0.00574 -0.00500 -2.97193 D68 3.09494 -0.00005 0.00045 -0.00185 -0.00140 3.09354 D69 0.16153 -0.00003 0.00075 -0.00686 -0.00611 0.15542 D70 0.01930 0.00011 -0.00044 0.00320 0.00276 0.02205 D71 -3.11928 0.00005 -0.00075 0.00225 0.00151 -3.11777 D72 2.92121 0.00017 -0.00073 0.00917 0.00843 2.92964 D73 -0.21736 0.00011 -0.00104 0.00823 0.00718 -0.21018 D74 -1.29503 0.00011 -0.00164 0.00502 0.00338 -1.29165 D75 0.78609 0.00007 -0.00124 0.00484 0.00359 0.78968 D76 2.80161 0.00006 -0.00125 0.00493 0.00368 2.80528 D77 2.10014 0.00006 -0.00131 -0.00120 -0.00251 2.09762 D78 -2.10192 0.00002 -0.00092 -0.00139 -0.00230 -2.10423 D79 -0.08641 0.00001 -0.00092 -0.00130 -0.00222 -0.08863 D80 2.72012 0.00006 -0.00040 0.00390 0.00350 2.72362 D81 -0.39631 0.00001 -0.00024 0.00165 0.00142 -0.39489 D82 -0.42514 0.00013 -0.00003 0.00504 0.00502 -0.42012 D83 2.74162 0.00008 0.00014 0.00280 0.00293 2.74455 D84 3.03198 -0.00001 0.00009 -0.00031 -0.00022 3.03176 D85 -1.07088 -0.00002 -0.00005 -0.00024 -0.00028 -1.07117 D86 1.00209 -0.00001 0.00001 -0.00025 -0.00024 1.00186 D87 0.96299 0.00002 -0.00032 0.00000 -0.00032 0.96267 D88 -3.13987 0.00001 -0.00045 0.00006 -0.00039 -3.14026 D89 -1.06689 0.00002 -0.00039 0.00005 -0.00034 -1.06724 D90 -1.09396 0.00000 -0.00027 -0.00039 -0.00066 -1.09462 D91 1.08636 -0.00001 -0.00041 -0.00032 -0.00073 1.08563 D92 -3.12385 -0.00001 -0.00035 -0.00034 -0.00068 -3.12453 D93 -0.99463 0.00003 -0.00020 0.00040 0.00020 -0.99443 D94 -3.08827 0.00003 -0.00018 0.00041 0.00023 -3.08804 D95 1.10857 0.00003 -0.00019 0.00040 0.00021 1.10877 D96 3.08131 -0.00002 0.00001 0.00025 0.00026 3.08156 D97 0.98766 -0.00002 0.00003 0.00026 0.00029 0.98795 D98 -1.09869 -0.00002 0.00002 0.00024 0.00027 -1.09842 D99 1.01068 0.00000 -0.00011 0.00026 0.00016 1.01084 D100 -1.08296 0.00000 -0.00009 0.00028 0.00019 -1.08277 D101 3.11388 0.00000 -0.00009 0.00026 0.00017 3.11404 D102 -1.22809 -0.00001 0.00046 0.00035 0.00080 -1.22729 D103 2.98222 0.00000 0.00041 0.00044 0.00085 2.98307 D104 0.89247 0.00000 0.00042 0.00044 0.00086 0.89333 D105 0.93274 -0.00001 0.00031 0.00048 0.00079 0.93353 D106 -1.14013 0.00001 0.00027 0.00056 0.00084 -1.13929 D107 3.05330 0.00001 0.00028 0.00057 0.00084 3.05415 D108 3.00374 -0.00001 0.00041 0.00044 0.00085 3.00459 D109 0.93087 0.00000 0.00036 0.00053 0.00090 0.93176 D110 -1.15889 0.00000 0.00037 0.00053 0.00090 -1.15798 D111 -3.13248 -0.00002 0.00011 -0.00113 -0.00102 -3.13350 D112 -0.04067 0.00001 0.00009 0.00003 0.00012 -0.04055 D113 -0.01411 0.00003 -0.00004 0.00095 0.00091 -0.01320 D114 3.07770 0.00006 -0.00006 0.00211 0.00205 3.07974 D115 -3.14127 0.00002 -0.00010 0.00118 0.00108 -3.14019 D116 0.02068 -0.00002 0.00004 -0.00063 -0.00060 0.02009 D117 -0.00264 -0.00002 0.00002 -0.00086 -0.00084 -0.00348 D118 3.12984 0.00000 0.00000 0.00011 0.00011 3.12995 D119 -3.09475 -0.00005 0.00005 -0.00201 -0.00196 -3.09671 D120 0.03773 -0.00003 0.00002 -0.00104 -0.00102 0.03671 D121 -0.02273 0.00001 -0.00003 0.00017 0.00014 -0.02259 D122 3.14012 0.00000 -0.00001 -0.00023 -0.00024 3.13988 D123 0.01876 0.00000 0.00001 0.00035 0.00035 0.01912 D124 -3.11371 -0.00002 0.00003 -0.00062 -0.00059 -3.11430 D125 3.13695 0.00002 -0.00001 0.00078 0.00077 3.13772 D126 0.00448 0.00000 0.00001 -0.00019 -0.00017 0.00430 D127 3.13967 0.00002 0.00004 0.00063 0.00068 3.14034 D128 0.04381 0.00004 0.00047 0.00068 0.00115 0.04496 D129 0.01664 -0.00003 0.00012 0.00096 0.00108 0.01772 D130 -3.07922 -0.00001 0.00055 0.00101 0.00156 -3.07766 D131 3.13501 -0.00001 0.00032 -0.00165 -0.00133 3.13368 D132 -0.02282 0.00003 0.00028 -0.00194 -0.00166 -0.02448 D133 0.00098 0.00002 -0.00059 0.00089 0.00030 0.00128 D134 -3.13542 0.00008 0.00052 0.00201 0.00253 -3.13289 D135 3.09748 -0.00001 -0.00100 0.00079 -0.00020 3.09728 D136 -0.03891 0.00005 0.00012 0.00191 0.00202 -0.03689 D137 -0.01891 0.00001 0.00080 -0.00239 -0.00159 -0.02050 D138 -3.13860 0.00006 0.00083 0.00154 0.00237 -3.13622 D139 3.11746 -0.00005 -0.00031 -0.00350 -0.00381 3.11365 D140 -0.00222 -0.00001 -0.00029 0.00043 0.00015 -0.00208 D141 0.02408 -0.00002 -0.00062 0.00250 0.00188 0.02596 D142 -3.13743 -0.00006 -0.00064 -0.00106 -0.00170 -3.13913 Item Value Threshold Converged? Maximum Force 0.001853 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.062767 0.001800 NO RMS Displacement 0.012444 0.001200 NO Predicted change in Energy=-2.442818D-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 -1.711317 0.413319 -0.124409 2 6 0 -0.347424 0.610915 0.072428 3 6 0 0.339203 -0.628036 -0.053701 4 7 0 -1.891379 -0.953786 -0.372700 5 8 0 -0.549151 -2.850995 -0.607188 6 6 0 -3.069172 -1.689926 -0.837336 7 6 0 -3.620751 -2.713466 0.180262 8 1 0 -2.755489 -2.241298 -1.730658 9 1 0 -3.831900 -0.974637 -1.147612 10 6 0 -4.732163 -3.538342 -0.484386 11 1 0 -5.583684 -2.905856 -0.770246 12 1 0 -5.108609 -4.306760 0.200106 13 1 0 -4.371297 -4.044136 -1.387545 14 6 0 -4.103690 -2.086230 1.494133 15 1 0 -2.787446 -3.387065 0.408924 16 1 0 -5.023936 -1.504226 1.352576 17 1 0 -3.347548 -1.427245 1.934622 18 1 0 -4.329870 -2.868212 2.228113 19 6 0 0.632509 1.637899 0.359691 20 7 0 1.889646 0.942032 0.345593 21 6 0 1.703822 -0.425629 0.113365 22 8 0 0.548200 2.838640 0.595034 23 6 0 3.078003 1.658444 0.816743 24 6 0 3.609401 2.726601 -0.164183 25 1 0 2.792050 2.165677 1.745346 26 1 0 3.846531 0.924941 1.067252 27 6 0 4.748465 3.505813 0.508816 28 1 0 4.421650 3.963968 1.449644 29 1 0 5.109948 4.308007 -0.144279 30 1 0 5.602317 2.851537 0.731598 31 6 0 4.049802 2.160325 -1.519976 32 1 0 2.777645 3.417982 -0.336975 33 1 0 4.969398 1.566333 -1.432923 34 1 0 4.261879 2.974991 -2.221906 35 1 0 3.275285 1.529124 -1.969107 36 6 0 2.764612 -1.409155 0.067035 37 6 0 4.115393 -1.261963 -0.211775 38 16 0 2.398372 -3.104129 0.366265 39 6 0 4.047937 -3.552003 0.146129 40 6 0 4.840992 -2.478181 -0.168927 41 1 0 4.567219 -0.318799 -0.483095 42 1 0 5.903820 -2.552155 -0.370887 43 6 0 -2.766157 1.402970 -0.087624 44 6 0 -4.138110 1.258203 0.066616 45 6 0 -4.848948 2.483021 0.051582 46 1 0 -4.624416 0.308300 0.228779 47 6 0 -4.024190 3.565555 -0.115497 48 1 0 -5.924798 2.554507 0.166941 49 16 0 -2.364430 3.116065 -0.225114 50 1 0 -4.300168 4.611232 -0.158731 51 6 0 -0.635191 -1.651208 -0.371302 52 1 0 4.339934 -4.589621 0.242518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2018866 0.1201804 0.0786155 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 2963.5658578934 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000171 -0.000116 -0.000129 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) = -1909.12392216 A.U. after 11 cycles NFock= 11 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 0.000638268 -0.000111664 0.000514407 2 6 -0.000218606 -0.000013034 -0.000547952 3 6 -0.000002811 -0.000020202 -0.000474469 4 7 -0.000102440 0.000316534 -0.000489956 5 8 0.000009645 0.000145042 -0.000242460 6 6 -0.000263027 -0.000111603 -0.000027044 7 6 0.000035951 0.000119659 0.000082634 8 1 0.000010794 0.000023417 0.000030351 9 1 -0.000050168 0.000112363 0.000051593 10 6 0.000001085 -0.000007756 -0.000048614 11 1 0.000021724 0.000025043 0.000018941 12 1 0.000015600 -0.000015213 0.000003389 13 1 -0.000013808 -0.000002166 -0.000011028 14 6 0.000031058 0.000009509 -0.000050937 15 1 0.000005910 -0.000000353 0.000024242 16 1 -0.000024082 0.000032889 0.000029116 17 1 -0.000013230 -0.000015693 -0.000031190 18 1 -0.000014016 -0.000016196 0.000007022 19 6 0.000065676 0.000242790 0.000658948 20 7 -0.000039122 0.000103016 0.000115236 21 6 -0.000016762 -0.000076736 -0.000069987 22 8 0.000018189 -0.000119843 -0.000215673 23 6 -0.000007351 -0.000039393 0.000017787 24 6 -0.000006110 0.000018222 -0.000023450 25 1 -0.000016255 0.000012741 -0.000011629 26 1 -0.000099269 0.000134508 0.000071260 27 6 -0.000007342 0.000010584 0.000014111 28 1 -0.000001274 -0.000001965 -0.000003767 29 1 -0.000005592 -0.000004806 -0.000007892 30 1 -0.000004218 0.000001117 -0.000003940 31 6 -0.000002273 0.000003403 0.000000749 32 1 -0.000017324 0.000016252 -0.000000764 33 1 -0.000012794 0.000015244 -0.000026339 34 1 0.000000511 -0.000001434 -0.000004413 35 1 0.000008298 -0.000006455 -0.000006677 36 6 -0.000021724 0.000034329 0.000009087 37 6 0.000055074 -0.000033890 -0.000067075 38 16 -0.000070028 -0.000008685 -0.000041673 39 6 0.000048855 0.000013131 -0.000019492 40 6 0.000005374 -0.000032204 0.000052576 41 1 0.000007548 -0.000139847 -0.000030677 42 1 0.000000006 -0.000000533 -0.000003422 43 6 -0.000264812 0.000564006 -0.000034779 44 6 -0.000048272 -0.000059776 0.000038452 45 6 0.000030916 -0.000204144 -0.000082238 46 1 0.000001378 -0.000211052 -0.000016771 47 6 0.000043748 0.000163909 0.000144425 48 1 0.000007505 0.000044508 0.000001144 49 16 -0.000074720 -0.000506004 -0.000254712 50 1 0.000055338 -0.000004148 0.000006927 51 6 0.000299706 -0.000399583 0.000958135 52 1 -0.000000728 0.000002160 -0.000001512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958135 RMS 0.000170684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699024 RMS 0.000118393 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 5 6 7 8 9 10 11 DE= -2.51D-05 DEPred=-2.44D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 3.8900D-01 1.7286D-01 Trust test= 1.03D+00 RLast= 5.76D-02 DXMaxT set to 2.31D-01 ITU= 1 1 -1 1 1 0 0 1 0 -1 0 Eigenvalues --- 0.00215 0.00231 0.00249 0.00297 0.00298 Eigenvalues --- 0.00321 0.00324 0.01123 0.01190 0.01218 Eigenvalues --- 0.01341 0.01423 0.01492 0.01511 0.01566 Eigenvalues --- 0.01592 0.01670 0.01707 0.01723 0.01806 Eigenvalues --- 0.01817 0.01987 0.02023 0.02052 0.02103 Eigenvalues --- 0.02113 0.02161 0.02250 0.02261 0.02348 Eigenvalues --- 0.02582 0.02971 0.03267 0.03450 0.03687 Eigenvalues --- 0.04563 0.04582 0.04987 0.05003 0.05076 Eigenvalues --- 0.05143 0.05327 0.05355 0.05392 0.05392 Eigenvalues --- 0.05480 0.05484 0.05530 0.05534 0.06029 Eigenvalues --- 0.06854 0.09740 0.09747 0.13278 0.13411 Eigenvalues --- 0.14257 0.15853 0.15992 0.15996 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16008 0.16015 0.16059 0.17297 0.17369 Eigenvalues --- 0.17581 0.17942 0.19051 0.22091 0.22141 Eigenvalues --- 0.22302 0.22677 0.23779 0.24071 0.24472 Eigenvalues --- 0.24546 0.24812 0.24891 0.24975 0.25011 Eigenvalues --- 0.25035 0.25226 0.25373 0.27621 0.28232 Eigenvalues --- 0.28912 0.28928 0.28981 0.29036 0.29084 Eigenvalues --- 0.29161 0.31946 0.32280 0.33732 0.33852 Eigenvalues --- 0.33887 0.33985 0.34008 0.34073 0.34089 Eigenvalues --- 0.34094 0.34103 0.34121 0.34135 0.34157 Eigenvalues --- 0.34163 0.34188 0.34218 0.34340 0.34457 Eigenvalues --- 0.34779 0.34838 0.35276 0.35468 0.35512 Eigenvalues --- 0.35691 0.35728 0.35776 0.36128 0.36248 Eigenvalues --- 0.36625 0.36958 0.38238 0.38446 0.38613 Eigenvalues --- 0.40038 0.40711 0.41635 0.41735 0.43560 Eigenvalues --- 0.44940 0.45357 0.45511 0.45878 0.48063 Eigenvalues --- 0.49362 0.49450 0.62846 0.90432 0.93412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.59431566D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99833 0.34002 -0.13325 -0.22347 0.01837 Iteration 1 RMS(Cart)= 0.00836363 RMS(Int)= 0.00003411 Iteration 2 RMS(Cart)= 0.00004553 RMS(Int)= 0.00001869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63072 -0.00032 0.00000 -0.00087 -0.00087 2.62986 R2 2.64767 -0.00037 -0.00002 -0.00081 -0.00081 2.64686 R3 2.73420 0.00004 -0.00034 0.00036 0.00002 2.73422 R4 2.68738 0.00006 -0.00016 0.00033 0.00017 2.68754 R5 2.73683 0.00003 -0.00010 0.00024 0.00015 2.73698 R6 2.62602 -0.00005 -0.00005 -0.00002 -0.00007 2.62594 R7 2.73664 0.00002 -0.00002 0.00021 0.00019 2.73683 R8 2.76765 0.00011 0.00040 0.00089 0.00129 2.76894 R9 2.71517 0.00027 0.00013 0.00128 0.00142 2.71659 R10 2.31639 -0.00010 0.00004 -0.00015 -0.00011 2.31628 R11 2.91984 -0.00010 -0.00023 -0.00024 -0.00047 2.91937 R12 2.07046 -0.00003 0.00004 -0.00025 -0.00020 2.07026 R13 2.06116 0.00010 0.00004 0.00029 0.00033 2.06149 R14 2.90146 0.00000 0.00012 0.00006 0.00018 2.90164 R15 2.89869 -0.00003 -0.00010 -0.00018 -0.00028 2.89841 R16 2.07045 0.00001 -0.00019 0.00000 -0.00019 2.07026 R17 2.07598 -0.00001 0.00002 -0.00004 -0.00001 2.07597 R18 2.07070 0.00001 -0.00001 0.00000 0.00000 2.07070 R19 2.07160 0.00001 -0.00001 0.00003 0.00001 2.07161 R20 2.07493 0.00003 0.00016 0.00005 0.00022 2.07515 R21 2.07013 -0.00003 0.00011 -0.00004 0.00007 2.07019 R22 2.07128 0.00002 -0.00003 0.00008 0.00005 2.07133 R23 2.71544 -0.00005 -0.00005 -0.00041 -0.00046 2.71498 R24 2.31773 -0.00016 0.00000 -0.00013 -0.00013 2.31759 R25 2.64491 0.00038 0.00010 0.00058 0.00067 2.64558 R26 2.76922 -0.00005 0.00002 -0.00025 -0.00023 2.76899 R27 2.73505 0.00014 0.00006 0.00014 0.00020 2.73524 R28 2.91873 0.00004 0.00000 0.00009 0.00009 2.91882 R29 2.07126 0.00000 0.00001 -0.00004 -0.00004 2.07123 R30 2.06267 -0.00014 -0.00011 -0.00009 -0.00020 2.06248 R31 2.90155 -0.00001 0.00002 0.00000 0.00002 2.90157 R32 2.89862 0.00002 0.00001 -0.00003 -0.00002 2.89860 R33 2.06982 0.00002 -0.00003 0.00003 0.00001 2.06982 R34 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R35 2.07071 0.00000 0.00000 -0.00001 -0.00001 2.07070 R36 2.07593 0.00000 0.00001 0.00000 0.00001 2.07594 R37 2.07531 -0.00002 0.00002 -0.00002 0.00000 2.07531 R38 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R39 2.07010 0.00000 0.00000 0.00001 0.00001 2.07011 R40 2.62121 0.00011 0.00001 0.00006 0.00007 2.62129 R41 3.32538 0.00004 -0.00003 0.00016 0.00013 3.32551 R42 2.67749 0.00003 0.00005 0.00004 0.00009 2.67758 R43 2.04171 -0.00011 -0.00003 -0.00009 -0.00012 2.04159 R44 3.25676 0.00001 -0.00001 0.00007 0.00006 3.25682 R45 2.59195 -0.00006 -0.00003 -0.00008 -0.00012 2.59183 R46 2.04510 0.00000 0.00000 -0.00001 -0.00001 2.04510 R47 2.04917 0.00000 0.00000 0.00001 0.00000 2.04917 R48 2.62325 -0.00003 0.00011 0.00017 0.00028 2.62354 R49 3.33524 -0.00049 -0.00008 -0.00278 -0.00286 3.33238 R50 2.67628 -0.00004 0.00001 0.00004 0.00005 2.67633 R51 2.03977 0.00018 -0.00012 0.00032 0.00020 2.03997 R52 2.59108 0.00017 0.00002 0.00037 0.00039 2.59147 R53 2.04917 -0.00001 -0.00004 -0.00011 -0.00014 2.04903 R54 3.25607 -0.00002 0.00007 -0.00006 0.00001 3.25608 R55 2.04534 -0.00002 0.00007 0.00003 0.00010 2.04544 A1 1.86446 0.00023 0.00007 0.00059 0.00071 1.86517 A2 2.23139 0.00047 0.00070 0.00111 0.00176 2.23315 A3 2.18733 -0.00070 -0.00072 -0.00170 -0.00247 2.18486 A4 1.91435 -0.00008 0.00015 0.00000 0.00013 1.91448 A5 2.48422 0.00000 -0.00006 -0.00046 -0.00058 2.48364 A6 1.88461 0.00008 -0.00002 0.00047 0.00044 1.88505 A7 1.91408 0.00001 0.00009 -0.00037 -0.00027 1.91381 A8 1.88612 0.00004 -0.00022 0.00006 -0.00018 1.88594 A9 2.48163 -0.00005 0.00029 0.00057 0.00081 2.48243 A10 2.27839 -0.00046 -0.00126 -0.00089 -0.00232 2.27608 A11 1.94023 -0.00003 -0.00031 -0.00007 -0.00045 1.93978 A12 2.04815 0.00050 -0.00004 0.00159 0.00135 2.04950 A13 1.99446 0.00000 -0.00034 -0.00040 -0.00075 1.99371 A14 1.85602 0.00000 0.00076 -0.00010 0.00067 1.85669 A15 1.89968 -0.00004 -0.00070 -0.00080 -0.00150 1.89817 A16 1.88159 0.00004 0.00037 0.00015 0.00053 1.88212 A17 1.95211 -0.00003 -0.00034 0.00024 -0.00010 1.95200 A18 1.87370 0.00003 0.00038 0.00100 0.00139 1.87509 A19 1.90625 -0.00006 0.00037 -0.00070 -0.00033 1.90592 A20 1.98846 0.00001 -0.00072 0.00073 0.00002 1.98848 A21 1.84752 0.00002 -0.00012 -0.00032 -0.00044 1.84709 A22 1.94182 0.00004 0.00004 -0.00002 0.00003 1.94185 A23 1.88661 0.00001 0.00026 0.00033 0.00059 1.88721 A24 1.88819 -0.00001 0.00020 -0.00004 0.00016 1.88835 A25 1.94380 -0.00006 0.00020 -0.00049 -0.00030 1.94350 A26 1.93373 0.00000 -0.00002 -0.00006 -0.00009 1.93364 A27 1.94575 0.00003 0.00004 0.00042 0.00046 1.94622 A28 1.87549 0.00003 -0.00007 0.00020 0.00013 1.87561 A29 1.88222 0.00001 -0.00007 -0.00005 -0.00012 1.88210 A30 1.87988 -0.00001 -0.00009 0.00000 -0.00009 1.87979 A31 1.95001 0.00006 -0.00011 0.00060 0.00049 1.95049 A32 1.95313 -0.00004 0.00003 -0.00016 -0.00014 1.95299 A33 1.92497 -0.00001 -0.00016 -0.00048 -0.00064 1.92433 A34 1.88755 -0.00001 0.00026 0.00009 0.00034 1.88789 A35 1.86664 -0.00002 -0.00017 -0.00028 -0.00046 1.86618 A36 1.87795 0.00002 0.00016 0.00024 0.00040 1.87835 A37 1.81998 -0.00004 0.00004 -0.00043 -0.00038 1.81960 A38 2.32646 0.00001 -0.00017 0.00005 -0.00013 2.32633 A39 2.13663 0.00002 0.00016 0.00042 0.00056 2.13719 A40 1.93765 0.00002 -0.00002 0.00038 0.00034 1.93800 A41 2.05959 -0.00041 0.00000 -0.00041 -0.00042 2.05916 A42 2.26364 0.00039 0.00046 0.00050 0.00095 2.26459 A43 1.86780 -0.00008 -0.00008 -0.00007 -0.00015 1.86765 A44 2.23561 -0.00051 -0.00034 -0.00023 -0.00058 2.23503 A45 2.17978 0.00059 0.00042 0.00031 0.00072 2.18050 A46 1.99645 -0.00009 0.00001 -0.00006 -0.00005 1.99640 A47 1.86196 0.00000 0.00020 -0.00049 -0.00028 1.86168 A48 1.89255 0.00006 -0.00003 0.00032 0.00028 1.89284 A49 1.88366 0.00000 0.00018 -0.00013 0.00004 1.88370 A50 1.94793 0.00006 -0.00025 0.00037 0.00012 1.94805 A51 1.87574 -0.00004 -0.00009 -0.00006 -0.00015 1.87559 A52 1.90480 -0.00002 0.00002 -0.00004 -0.00003 1.90478 A53 1.98759 0.00004 -0.00013 -0.00003 -0.00016 1.98743 A54 1.84987 -0.00001 0.00006 -0.00006 0.00000 1.84987 A55 1.94097 0.00000 -0.00002 0.00008 0.00006 1.94103 A56 1.88826 0.00001 0.00000 0.00000 0.00000 1.88826 A57 1.88770 -0.00001 0.00008 0.00006 0.00014 1.88783 A58 1.94667 0.00000 -0.00001 -0.00002 -0.00003 1.94664 A59 1.93372 -0.00001 0.00002 -0.00005 -0.00003 1.93369 A60 1.94255 0.00000 0.00003 0.00000 0.00003 1.94258 A61 1.87957 0.00001 -0.00001 0.00005 0.00004 1.87961 A62 1.88239 0.00000 -0.00001 0.00002 0.00001 1.88240 A63 1.87599 0.00000 -0.00003 0.00001 -0.00002 1.87597 A64 1.94984 0.00003 0.00002 0.00002 0.00003 1.94987 A65 1.92539 -0.00001 0.00000 0.00003 0.00003 1.92542 A66 1.95208 0.00001 0.00000 0.00007 0.00007 1.95216 A67 1.86581 -0.00002 0.00004 -0.00003 0.00001 1.86582 A68 1.88903 -0.00002 -0.00006 -0.00003 -0.00009 1.88893 A69 1.87812 0.00000 0.00000 -0.00006 -0.00006 1.87806 A70 2.27585 0.00041 0.00039 0.00043 0.00082 2.27666 A71 2.09043 -0.00032 -0.00034 -0.00032 -0.00066 2.08977 A72 1.91672 -0.00009 -0.00006 -0.00013 -0.00019 1.91653 A73 1.98400 0.00003 0.00001 0.00007 0.00008 1.98408 A74 2.15359 0.00006 0.00013 0.00018 0.00031 2.15390 A75 2.14452 -0.00009 -0.00016 -0.00022 -0.00038 2.14414 A76 1.60019 0.00005 0.00008 0.00003 0.00011 1.60029 A77 1.95984 -0.00001 -0.00006 -0.00002 -0.00008 1.95977 A78 2.08983 0.00000 0.00002 -0.00001 0.00001 2.08984 A79 2.23329 0.00001 0.00004 0.00002 0.00006 2.23335 A80 1.96370 0.00002 0.00003 0.00002 0.00004 1.96374 A81 2.15900 -0.00001 -0.00002 -0.00004 -0.00005 2.15895 A82 2.16046 -0.00001 -0.00002 0.00002 0.00000 2.16046 A83 2.28105 -0.00027 0.00006 -0.00174 -0.00168 2.27937 A84 2.08976 0.00000 -0.00015 0.00073 0.00058 2.09034 A85 1.91223 0.00026 0.00008 0.00105 0.00113 1.91336 A86 1.98744 -0.00017 0.00010 -0.00080 -0.00071 1.98673 A87 2.15764 -0.00001 -0.00015 -0.00099 -0.00113 2.15651 A88 2.13714 0.00018 0.00005 0.00174 0.00179 2.13893 A89 1.96296 -0.00002 -0.00028 -0.00002 -0.00031 1.96265 A90 2.15779 0.00006 0.00020 0.00067 0.00086 2.15866 A91 2.16241 -0.00004 0.00008 -0.00065 -0.00057 2.16183 A92 1.96191 -0.00003 0.00032 -0.00028 0.00004 1.96195 A93 2.23224 0.00007 -0.00013 0.00088 0.00076 2.23300 A94 2.08876 -0.00004 -0.00018 -0.00059 -0.00077 2.08799 A95 1.59980 -0.00004 -0.00016 0.00015 -0.00002 1.59978 A96 1.81886 -0.00015 0.00024 -0.00041 -0.00012 1.81874 A97 2.32749 0.00008 -0.00042 0.00036 -0.00008 2.32741 A98 2.13683 0.00007 0.00017 0.00003 0.00017 2.13700 D1 0.00245 -0.00001 0.00169 -0.00322 -0.00154 0.00091 D2 3.14063 0.00007 0.00619 0.00388 0.01006 -3.13249 D3 -3.13882 0.00003 -0.00268 0.00173 -0.00098 -3.13980 D4 -0.00065 0.00011 0.00181 0.00883 0.01062 0.00997 D5 -2.96381 -0.00004 0.00969 0.00115 0.01081 -2.95300 D6 -0.02495 0.00009 -0.00269 0.00521 0.00253 -0.02241 D7 0.17747 -0.00007 0.01395 -0.00364 0.01027 0.18775 D8 3.11634 0.00005 0.00158 0.00042 0.00199 3.11833 D9 -2.81633 0.00004 0.00092 0.00580 0.00672 -2.80960 D10 0.30468 0.00012 0.00048 0.00864 0.00913 0.31380 D11 0.32564 0.00008 -0.00423 0.01161 0.00738 0.33302 D12 -2.83654 0.00016 -0.00467 0.01445 0.00978 -2.82676 D13 3.11864 -0.00005 0.00186 0.00430 0.00616 3.12480 D14 0.02031 -0.00007 -0.00012 0.00015 0.00004 0.02035 D15 -0.02076 -0.00009 -0.00102 -0.00026 -0.00129 -0.02205 D16 -3.11908 -0.00012 -0.00301 -0.00442 -0.00742 -3.12651 D17 -3.10581 -0.00001 -0.00428 -0.00648 -0.01076 -3.11656 D18 0.05231 -0.00014 -0.00602 -0.00882 -0.01483 0.03747 D19 0.03240 0.00006 0.00017 0.00055 0.00073 0.03313 D20 -3.09267 -0.00007 -0.00157 -0.00178 -0.00335 -3.09602 D21 -0.00044 0.00009 0.00146 -0.00016 0.00131 0.00087 D22 3.13930 0.00004 0.00010 0.00029 0.00040 3.13970 D23 3.07403 0.00013 0.00450 0.00625 0.01076 3.08479 D24 -0.06941 0.00008 0.00315 0.00670 0.00985 -0.05956 D25 -0.03364 0.00013 -0.00144 0.00290 0.00144 -0.03220 D26 3.10483 -0.00013 -0.00347 -0.00145 -0.00494 3.09989 D27 -3.10875 0.00008 -0.00447 -0.00344 -0.00792 -3.11666 D28 0.02972 -0.00018 -0.00650 -0.00778 -0.01430 0.01542 D29 -2.03205 0.00009 -0.01135 -0.00049 -0.01183 -2.04388 D30 2.17760 0.00004 -0.01213 -0.00039 -0.01251 2.16509 D31 0.16395 0.00003 -0.01263 -0.00112 -0.01373 0.15021 D32 1.32254 0.00002 0.00167 -0.00459 -0.00293 1.31961 D33 -0.75100 -0.00003 0.00089 -0.00448 -0.00360 -0.75460 D34 -2.76465 -0.00004 0.00039 -0.00521 -0.00483 -2.76948 D35 0.03638 -0.00014 0.00256 -0.00502 -0.00246 0.03392 D36 -3.10252 0.00009 0.00431 -0.00128 0.00304 -3.09948 D37 3.00485 -0.00014 -0.00810 -0.00184 -0.00999 2.99486 D38 -0.13405 0.00008 -0.00635 0.00190 -0.00449 -0.13854 D39 -3.01746 -0.00003 -0.00048 -0.00104 -0.00152 -3.01898 D40 1.08257 -0.00003 -0.00029 -0.00101 -0.00130 1.08127 D41 -0.99000 -0.00003 -0.00005 -0.00116 -0.00122 -0.99122 D42 -0.95845 0.00000 0.00052 -0.00130 -0.00077 -0.95923 D43 3.14158 0.00000 0.00071 -0.00127 -0.00056 3.14102 D44 1.06900 0.00000 0.00095 -0.00142 -0.00047 1.06853 D45 1.09747 0.00004 0.00103 0.00016 0.00120 1.09867 D46 -1.08568 0.00004 0.00122 0.00019 0.00141 -1.08427 D47 3.12493 0.00004 0.00146 0.00004 0.00149 3.12643 D48 -1.10362 0.00000 0.00195 -0.00180 0.00015 -1.10347 D49 3.09300 0.00000 0.00192 -0.00168 0.00024 3.09324 D50 0.99961 -0.00001 0.00203 -0.00192 0.00011 0.99971 D51 1.10640 -0.00001 0.00132 -0.00139 -0.00006 1.10634 D52 -0.98017 -0.00001 0.00130 -0.00127 0.00003 -0.98014 D53 -3.07356 -0.00002 0.00140 -0.00150 -0.00010 -3.07367 D54 -3.10599 0.00000 0.00176 -0.00124 0.00052 -3.10547 D55 1.09063 0.00000 0.00173 -0.00112 0.00061 1.09124 D56 -1.00277 -0.00001 0.00183 -0.00136 0.00048 -1.00229 D57 1.22600 -0.00003 0.00121 -0.00208 -0.00087 1.22513 D58 -0.89357 -0.00003 0.00094 -0.00250 -0.00156 -0.89513 D59 -2.98350 -0.00002 0.00082 -0.00237 -0.00155 -2.98505 D60 -0.93810 0.00002 0.00124 -0.00169 -0.00045 -0.93856 D61 -3.05767 0.00002 0.00097 -0.00212 -0.00115 -3.05882 D62 1.13558 0.00003 0.00085 -0.00198 -0.00113 1.13445 D63 -3.00795 -0.00001 0.00077 -0.00206 -0.00130 -3.00925 D64 1.15567 0.00000 0.00049 -0.00249 -0.00199 1.15368 D65 -0.93426 0.00000 0.00038 -0.00235 -0.00198 -0.93624 D66 -0.03381 -0.00001 0.00073 -0.00066 0.00007 -0.03374 D67 -2.97193 -0.00008 -0.00120 -0.00282 -0.00402 -2.97594 D68 3.09354 0.00010 0.00223 0.00135 0.00358 3.09712 D69 0.15542 0.00003 0.00029 -0.00081 -0.00051 0.15491 D70 0.02205 -0.00004 -0.00137 0.00053 -0.00084 0.02121 D71 -3.11777 0.00001 -0.00007 0.00010 0.00003 -3.11773 D72 2.92964 -0.00009 0.00077 0.00287 0.00364 2.93328 D73 -0.21018 -0.00004 0.00207 0.00244 0.00452 -0.20566 D74 -1.29165 0.00004 -0.00169 0.00009 -0.00160 -1.29325 D75 0.78968 -0.00001 -0.00133 -0.00044 -0.00176 0.78792 D76 2.80528 -0.00003 -0.00134 -0.00060 -0.00195 2.80334 D77 2.09762 0.00003 -0.00396 -0.00248 -0.00644 2.09118 D78 -2.10423 -0.00002 -0.00360 -0.00301 -0.00661 -2.11084 D79 -0.08863 -0.00003 -0.00361 -0.00318 -0.00679 -0.09542 D80 2.72362 -0.00003 -0.00034 -0.00048 -0.00082 2.72280 D81 -0.39489 0.00004 0.00030 0.00099 0.00129 -0.39360 D82 -0.42012 -0.00009 -0.00192 0.00004 -0.00188 -0.42201 D83 2.74455 -0.00002 -0.00128 0.00151 0.00022 2.74477 D84 3.03176 -0.00004 0.00038 -0.00025 0.00012 3.03189 D85 -1.07117 -0.00003 0.00027 -0.00021 0.00006 -1.07111 D86 1.00186 -0.00003 0.00033 -0.00020 0.00013 1.00199 D87 0.96267 0.00001 -0.00001 0.00048 0.00047 0.96315 D88 -3.14026 0.00002 -0.00011 0.00053 0.00041 -3.13985 D89 -1.06724 0.00002 -0.00005 0.00054 0.00049 -1.06675 D90 -1.09462 0.00002 0.00013 0.00043 0.00056 -1.09406 D91 1.08563 0.00003 0.00003 0.00047 0.00050 1.08613 D92 -3.12453 0.00003 0.00009 0.00048 0.00058 -3.12396 D93 -0.99443 0.00002 -0.00004 0.00019 0.00014 -0.99428 D94 -3.08804 0.00002 -0.00004 0.00017 0.00013 -3.08790 D95 1.10877 0.00002 -0.00004 0.00020 0.00016 1.10893 D96 3.08156 -0.00001 0.00012 0.00021 0.00033 3.08189 D97 0.98795 -0.00002 0.00013 0.00019 0.00032 0.98827 D98 -1.09842 -0.00001 0.00013 0.00022 0.00035 -1.09808 D99 1.01084 0.00000 0.00004 0.00009 0.00013 1.01097 D100 -1.08277 0.00000 0.00004 0.00008 0.00012 -1.08265 D101 3.11404 0.00000 0.00004 0.00010 0.00015 3.11419 D102 -1.22729 -0.00001 0.00051 0.00027 0.00078 -1.22651 D103 2.98307 0.00000 0.00045 0.00029 0.00073 2.98381 D104 0.89333 0.00000 0.00044 0.00029 0.00074 0.89407 D105 0.93353 -0.00001 0.00042 0.00025 0.00067 0.93420 D106 -1.13929 0.00000 0.00036 0.00026 0.00062 -1.13867 D107 3.05415 0.00000 0.00035 0.00027 0.00062 3.05477 D108 3.00459 -0.00001 0.00046 0.00033 0.00079 3.00538 D109 0.93176 0.00000 0.00040 0.00034 0.00074 0.93250 D110 -1.15798 0.00000 0.00039 0.00035 0.00074 -1.15724 D111 -3.13350 0.00002 0.00055 -0.00009 0.00047 -3.13303 D112 -0.04055 0.00001 0.00012 0.00052 0.00064 -0.03991 D113 -0.01320 -0.00004 -0.00005 -0.00144 -0.00148 -0.01469 D114 3.07974 -0.00005 -0.00048 -0.00083 -0.00131 3.07844 D115 -3.14019 -0.00001 -0.00057 0.00026 -0.00030 -3.14049 D116 0.02009 0.00003 -0.00005 0.00144 0.00139 0.02147 D117 -0.00348 0.00003 0.00015 0.00064 0.00079 -0.00268 D118 3.12995 0.00000 -0.00008 0.00054 0.00046 3.13040 D119 -3.09671 0.00004 0.00057 0.00002 0.00060 -3.09611 D120 0.03671 0.00001 0.00034 -0.00008 0.00026 0.03697 D121 -0.02259 -0.00002 0.00014 -0.00112 -0.00097 -0.02357 D122 3.13988 0.00000 0.00010 -0.00060 -0.00050 3.13938 D123 0.01912 0.00000 -0.00019 0.00050 0.00030 0.01942 D124 -3.11430 0.00002 0.00004 0.00060 0.00064 -3.11365 D125 3.13772 -0.00002 -0.00014 -0.00007 -0.00022 3.13750 D126 0.00430 0.00001 0.00009 0.00003 0.00012 0.00442 D127 3.14034 -0.00001 -0.00011 -0.00162 -0.00173 3.13861 D128 0.04496 0.00000 -0.00024 -0.00048 -0.00072 0.04424 D129 0.01772 -0.00008 0.00029 -0.00424 -0.00394 0.01378 D130 -3.07766 -0.00007 0.00017 -0.00310 -0.00293 -3.08059 D131 3.13368 0.00005 0.00124 0.00141 0.00265 3.13632 D132 -0.02448 0.00011 0.00088 0.00367 0.00455 -0.01993 D133 0.00128 0.00001 -0.00173 0.00267 0.00094 0.00222 D134 -3.13289 0.00003 0.00029 0.00264 0.00293 -3.12996 D135 3.09728 -0.00001 -0.00161 0.00146 -0.00015 3.09713 D136 -0.03689 0.00001 0.00041 0.00143 0.00184 -0.03505 D137 -0.02050 0.00008 0.00239 0.00029 0.00267 -0.01783 D138 -3.13622 0.00001 0.00172 -0.00031 0.00141 -3.13482 D139 3.11365 0.00006 0.00035 0.00033 0.00068 3.11433 D140 -0.00208 -0.00002 -0.00031 -0.00027 -0.00058 -0.00266 D141 0.02596 -0.00011 -0.00188 -0.00229 -0.00417 0.02179 D142 -3.13913 -0.00004 -0.00128 -0.00172 -0.00300 3.14106 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.047271 0.001800 NO RMS Displacement 0.008366 0.001200 NO Predicted change in Energy=-1.633561D-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 -1.709148 0.415736 -0.121384 2 6 0 -0.344919 0.613478 0.069651 3 6 0 0.341112 -0.626010 -0.055438 4 7 0 -1.891180 -0.951144 -0.367039 5 8 0 -0.549511 -2.849414 -0.603442 6 6 0 -3.070210 -1.682881 -0.837609 7 6 0 -3.622147 -2.712963 0.172791 8 1 0 -2.757824 -2.227561 -1.735350 9 1 0 -3.831964 -0.963135 -1.140499 10 6 0 -4.735907 -3.530613 -0.497055 11 1 0 -5.586338 -2.894052 -0.777025 12 1 0 -5.113133 -4.303456 0.182000 13 1 0 -4.377421 -4.030306 -1.404557 14 6 0 -4.102459 -2.094895 1.491788 15 1 0 -2.789437 -3.389240 0.395142 16 1 0 -5.021545 -1.509462 1.356058 17 1 0 -3.344014 -1.441699 1.937000 18 1 0 -4.330357 -2.882558 2.219170 19 6 0 0.634628 1.639983 0.360314 20 7 0 1.891172 0.943512 0.348208 21 6 0 1.705500 -0.424173 0.113878 22 8 0 0.550187 2.841118 0.593212 23 6 0 3.079351 1.660828 0.818056 24 6 0 3.612595 2.724975 -0.166295 25 1 0 2.792305 2.171734 1.744283 26 1 0 3.847082 0.928040 1.072614 27 6 0 4.751504 3.505845 0.505062 28 1 0 4.424008 3.967585 1.443895 29 1 0 5.114178 4.305424 -0.150569 30 1 0 5.604719 2.851831 0.731069 31 6 0 4.054054 2.153103 -1.519379 32 1 0 2.781531 3.416319 -0.342545 33 1 0 4.972673 1.558114 -1.428907 34 1 0 4.268232 2.964861 -2.224035 35 1 0 3.279315 1.521313 -1.967313 36 6 0 2.765520 -1.408736 0.068680 37 6 0 4.116885 -1.263912 -0.208731 38 16 0 2.395792 -3.103567 0.364807 39 6 0 4.045074 -3.554076 0.147676 40 6 0 4.840386 -2.481417 -0.165379 41 1 0 4.570975 -0.321685 -0.479279 42 1 0 5.903371 -2.557053 -0.365890 43 6 0 -2.765448 1.403782 -0.082892 44 6 0 -4.135702 1.255383 0.083843 45 6 0 -4.849794 2.478333 0.068436 46 1 0 -4.616365 0.304235 0.255931 47 6 0 -4.028942 3.561863 -0.112539 48 1 0 -5.924361 2.548860 0.195085 49 16 0 -2.369658 3.115085 -0.239213 50 1 0 -4.306755 4.607009 -0.158136 51 6 0 -0.634848 -1.649857 -0.366434 52 1 0 4.335106 -4.592270 0.243764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2020122 0.1201063 0.0786036 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 2963.5157136823 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000009 0.000091 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) = -1909.12393596 A.U. after 11 cycles NFock= 11 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 0.000366168 -0.000113651 0.000197881 2 6 -0.000170386 0.000123098 -0.000109087 3 6 -0.000179419 0.000041760 -0.000247894 4 7 0.000074785 -0.000202491 -0.000410077 5 8 -0.000068751 0.000102455 -0.000005941 6 6 0.000045032 0.000157780 0.000256248 7 6 -0.000027652 0.000082149 -0.000119149 8 1 -0.000000748 -0.000003687 -0.000074102 9 1 0.000056724 -0.000102588 -0.000044272 10 6 0.000007598 -0.000009390 0.000008687 11 1 0.000007255 0.000019679 0.000030133 12 1 0.000003531 -0.000020302 -0.000001036 13 1 0.000018080 0.000014445 -0.000000605 14 6 -0.000032957 -0.000057560 0.000045677 15 1 -0.000015285 -0.000074100 0.000077050 16 1 0.000035530 -0.000024009 0.000022635 17 1 -0.000049919 -0.000029523 -0.000032167 18 1 0.000015333 0.000027810 0.000047521 19 6 -0.000091875 0.000202783 0.000217396 20 7 0.000069235 -0.000050550 0.000049650 21 6 0.000032690 0.000050307 0.000076130 22 8 0.000044084 -0.000114457 -0.000038413 23 6 0.000009459 -0.000051716 -0.000048707 24 6 0.000028216 -0.000013233 0.000009753 25 1 -0.000024401 0.000005589 -0.000026821 26 1 -0.000006295 0.000023336 0.000033261 27 6 -0.000007064 0.000011811 0.000000150 28 1 -0.000000433 0.000000166 -0.000004685 29 1 -0.000001812 0.000003024 -0.000005133 30 1 -0.000011891 0.000000746 -0.000005117 31 6 -0.000007879 0.000031114 -0.000016094 32 1 -0.000027543 0.000016151 -0.000007355 33 1 -0.000011048 0.000046547 -0.000026000 34 1 0.000000200 0.000002893 -0.000006953 35 1 0.000009880 -0.000001354 -0.000000586 36 6 -0.000012117 0.000016519 -0.000084125 37 6 0.000043813 -0.000005918 0.000059337 38 16 -0.000011852 -0.000061121 0.000068697 39 6 -0.000008471 0.000015339 -0.000050702 40 6 0.000004790 0.000006941 0.000017948 41 1 -0.000004460 -0.000070918 0.000030806 42 1 0.000002750 0.000006521 0.000001853 43 6 -0.000361358 0.000191663 -0.000284582 44 6 0.000135635 0.000043633 0.000173907 45 6 0.000218636 -0.000036719 0.000019169 46 1 -0.000056606 0.000001374 0.000064294 47 6 -0.000015056 0.000227806 -0.000081995 48 1 -0.000041632 -0.000006482 -0.000009019 49 16 -0.000003485 -0.000204959 0.000121893 50 1 -0.000026217 -0.000075798 -0.000046397 51 6 0.000048779 -0.000141789 0.000160587 52 1 -0.000001590 -0.000001127 -0.000003650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410077 RMS 0.000096163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367253 RMS 0.000069047 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 5 6 7 8 9 10 11 12 DE= -1.38D-05 DEPred=-1.63D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 3.8900D-01 1.5772D-01 Trust test= 8.45D-01 RLast= 5.26D-02 DXMaxT set to 2.31D-01 ITU= 1 1 1 -1 1 1 0 0 1 0 -1 0 Eigenvalues --- 0.00196 0.00231 0.00241 0.00297 0.00298 Eigenvalues --- 0.00322 0.00323 0.00958 0.01175 0.01225 Eigenvalues --- 0.01329 0.01422 0.01491 0.01506 0.01567 Eigenvalues --- 0.01603 0.01670 0.01707 0.01738 0.01811 Eigenvalues --- 0.01943 0.02012 0.02024 0.02074 0.02103 Eigenvalues --- 0.02114 0.02179 0.02250 0.02263 0.02322 Eigenvalues --- 0.02605 0.03167 0.03301 0.03526 0.03692 Eigenvalues --- 0.04563 0.04589 0.05001 0.05027 0.05094 Eigenvalues --- 0.05225 0.05327 0.05375 0.05391 0.05392 Eigenvalues --- 0.05481 0.05484 0.05533 0.05538 0.06298 Eigenvalues --- 0.06849 0.09727 0.09745 0.13315 0.13408 Eigenvalues --- 0.14187 0.15891 0.15993 0.15995 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16009 0.16016 0.16096 0.17216 0.17341 Eigenvalues --- 0.17644 0.17889 0.19084 0.22107 0.22145 Eigenvalues --- 0.22261 0.22526 0.23781 0.24049 0.24514 Eigenvalues --- 0.24594 0.24866 0.24919 0.25000 0.25014 Eigenvalues --- 0.25110 0.25259 0.25591 0.27516 0.28272 Eigenvalues --- 0.28897 0.28924 0.28986 0.29066 0.29086 Eigenvalues --- 0.29298 0.31934 0.32277 0.33707 0.33852 Eigenvalues --- 0.33887 0.33990 0.34010 0.34074 0.34089 Eigenvalues --- 0.34094 0.34103 0.34121 0.34135 0.34158 Eigenvalues --- 0.34163 0.34188 0.34217 0.34381 0.34613 Eigenvalues --- 0.34809 0.34960 0.35405 0.35468 0.35512 Eigenvalues --- 0.35650 0.35728 0.35808 0.36257 0.36321 Eigenvalues --- 0.36620 0.36809 0.38072 0.38527 0.38648 Eigenvalues --- 0.39921 0.40738 0.41650 0.41872 0.43658 Eigenvalues --- 0.44890 0.45281 0.45591 0.46020 0.47296 Eigenvalues --- 0.49334 0.49483 0.74823 0.90364 0.93535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.87673423D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07128 0.06750 -0.14358 0.02942 -0.02462 Iteration 1 RMS(Cart)= 0.00704764 RMS(Int)= 0.00002883 Iteration 2 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62986 -0.00024 -0.00012 -0.00066 -0.00078 2.62908 R2 2.64686 0.00018 -0.00012 -0.00029 -0.00041 2.64645 R3 2.73422 0.00021 -0.00003 0.00036 0.00033 2.73455 R4 2.68754 -0.00002 0.00002 0.00004 0.00008 2.68762 R5 2.73698 0.00000 0.00003 0.00012 0.00016 2.73714 R6 2.62594 0.00008 -0.00001 0.00007 0.00007 2.62601 R7 2.73683 0.00000 0.00003 0.00009 0.00012 2.73695 R8 2.76894 -0.00009 0.00031 0.00015 0.00045 2.76940 R9 2.71659 -0.00009 0.00028 0.00031 0.00059 2.71718 R10 2.31628 -0.00011 -0.00001 -0.00012 -0.00013 2.31615 R11 2.91937 0.00009 -0.00014 0.00008 -0.00006 2.91931 R12 2.07026 0.00006 -0.00003 0.00006 0.00003 2.07029 R13 2.06149 -0.00009 0.00004 0.00004 0.00009 2.06157 R14 2.90164 -0.00004 0.00006 0.00002 0.00007 2.90171 R15 2.89841 0.00004 -0.00007 -0.00003 -0.00009 2.89832 R16 2.07026 0.00005 -0.00007 0.00002 -0.00005 2.07021 R17 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 R18 2.07070 0.00001 0.00000 0.00002 0.00001 2.07071 R19 2.07161 0.00000 0.00000 0.00000 0.00000 2.07162 R20 2.07515 -0.00004 0.00007 0.00000 0.00007 2.07522 R21 2.07019 -0.00007 0.00004 -0.00010 -0.00006 2.07014 R22 2.07133 0.00001 0.00000 0.00002 0.00002 2.07135 R23 2.71498 0.00005 -0.00011 0.00003 -0.00008 2.71489 R24 2.31759 -0.00012 -0.00002 -0.00017 -0.00019 2.31740 R25 2.64558 0.00009 0.00007 0.00030 0.00036 2.64594 R26 2.76899 -0.00002 -0.00005 -0.00003 -0.00009 2.76891 R27 2.73524 0.00007 0.00001 0.00015 0.00016 2.73541 R28 2.91882 0.00008 0.00005 0.00011 0.00016 2.91897 R29 2.07123 -0.00001 -0.00002 0.00000 -0.00002 2.07121 R30 2.06248 -0.00001 0.00002 -0.00015 -0.00013 2.06235 R31 2.90157 -0.00001 0.00001 -0.00002 -0.00001 2.90156 R32 2.89860 0.00001 -0.00002 0.00003 0.00001 2.89860 R33 2.06982 0.00003 0.00000 0.00001 0.00001 2.06984 R34 2.07170 0.00000 0.00000 -0.00001 -0.00001 2.07169 R35 2.07070 0.00000 0.00000 0.00000 0.00000 2.07070 R36 2.07594 -0.00001 0.00000 -0.00001 0.00000 2.07594 R37 2.07531 -0.00003 -0.00001 -0.00003 -0.00003 2.07528 R38 2.07127 0.00001 0.00000 0.00001 0.00001 2.07128 R39 2.07011 -0.00001 0.00000 -0.00001 0.00000 2.07011 R40 2.62129 0.00002 -0.00002 0.00007 0.00005 2.62134 R41 3.32551 0.00007 0.00002 0.00023 0.00024 3.32576 R42 2.67758 -0.00001 0.00002 -0.00001 0.00001 2.67759 R43 2.04159 -0.00007 -0.00001 -0.00010 -0.00012 2.04148 R44 3.25682 -0.00001 0.00001 0.00002 0.00003 3.25685 R45 2.59183 -0.00002 -0.00002 -0.00005 -0.00007 2.59177 R46 2.04510 0.00000 0.00000 0.00000 0.00000 2.04510 R47 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R48 2.62354 -0.00013 0.00010 -0.00014 -0.00005 2.62349 R49 3.33238 -0.00011 -0.00051 -0.00146 -0.00197 3.33040 R50 2.67633 0.00000 0.00003 -0.00005 -0.00003 2.67630 R51 2.03997 0.00003 0.00000 0.00019 0.00019 2.04016 R52 2.59147 0.00001 0.00006 0.00016 0.00022 2.59169 R53 2.04903 0.00004 -0.00004 0.00006 0.00002 2.04905 R54 3.25608 -0.00006 0.00000 -0.00002 -0.00001 3.25607 R55 2.04544 -0.00006 0.00004 -0.00011 -0.00007 2.04537 A1 1.86517 0.00005 0.00010 0.00048 0.00060 1.86577 A2 2.23315 -0.00037 0.00038 0.00021 0.00058 2.23373 A3 2.18486 0.00031 -0.00047 -0.00069 -0.00118 2.18368 A4 1.91448 -0.00003 0.00008 -0.00023 -0.00016 1.91432 A5 2.48364 -0.00001 -0.00013 -0.00001 -0.00017 2.48346 A6 1.88505 0.00004 0.00007 0.00021 0.00027 1.88532 A7 1.91381 -0.00001 -0.00005 -0.00011 -0.00016 1.91364 A8 1.88594 0.00007 -0.00010 0.00017 0.00006 1.88600 A9 2.48243 -0.00006 0.00026 0.00012 0.00035 2.48279 A10 2.27608 0.00009 -0.00055 -0.00077 -0.00136 2.27472 A11 1.93978 -0.00005 -0.00013 -0.00019 -0.00034 1.93944 A12 2.04950 -0.00003 0.00011 0.00111 0.00118 2.05068 A13 1.99371 0.00012 -0.00023 0.00052 0.00029 1.99400 A14 1.85669 -0.00005 0.00027 0.00007 0.00034 1.85703 A15 1.89817 -0.00001 -0.00038 -0.00064 -0.00102 1.89716 A16 1.88212 -0.00003 0.00019 0.00004 0.00023 1.88235 A17 1.95200 -0.00001 -0.00009 -0.00007 -0.00016 1.95184 A18 1.87509 -0.00002 0.00030 0.00008 0.00038 1.87547 A19 1.90592 -0.00006 0.00001 -0.00029 -0.00028 1.90564 A20 1.98848 0.00009 -0.00017 0.00046 0.00029 1.98876 A21 1.84709 0.00001 -0.00010 0.00022 0.00011 1.84720 A22 1.94185 -0.00002 0.00003 -0.00015 -0.00013 1.94172 A23 1.88721 0.00001 0.00016 0.00004 0.00020 1.88741 A24 1.88835 -0.00004 0.00009 -0.00027 -0.00018 1.88817 A25 1.94350 -0.00004 -0.00001 -0.00030 -0.00031 1.94319 A26 1.93364 0.00002 -0.00003 0.00012 0.00009 1.93373 A27 1.94622 -0.00003 0.00010 0.00003 0.00013 1.94635 A28 1.87561 0.00001 0.00001 0.00008 0.00009 1.87570 A29 1.88210 0.00003 -0.00004 0.00007 0.00003 1.88214 A30 1.87979 0.00000 -0.00003 0.00000 -0.00003 1.87975 A31 1.95049 0.00001 0.00007 0.00022 0.00029 1.95079 A32 1.95299 -0.00002 -0.00001 -0.00017 -0.00018 1.95281 A33 1.92433 0.00007 -0.00016 0.00011 -0.00006 1.92427 A34 1.88789 -0.00001 0.00010 -0.00001 0.00009 1.88798 A35 1.86618 -0.00003 -0.00010 -0.00013 -0.00023 1.86595 A36 1.87835 -0.00003 0.00011 -0.00003 0.00008 1.87843 A37 1.81960 -0.00001 -0.00007 -0.00017 -0.00023 1.81937 A38 2.32633 0.00004 -0.00003 0.00003 0.00000 2.32633 A39 2.13719 -0.00004 0.00010 0.00015 0.00024 2.13744 A40 1.93800 -0.00001 0.00007 0.00008 0.00014 1.93814 A41 2.05916 -0.00020 0.00005 -0.00043 -0.00038 2.05878 A42 2.26459 0.00021 0.00013 0.00062 0.00075 2.26534 A43 1.86765 -0.00002 -0.00003 -0.00002 -0.00004 1.86761 A44 2.23503 -0.00019 0.00008 -0.00056 -0.00048 2.23455 A45 2.18050 0.00021 -0.00005 0.00058 0.00052 2.18102 A46 1.99640 -0.00002 0.00005 -0.00002 0.00003 1.99643 A47 1.86168 -0.00001 -0.00014 -0.00017 -0.00031 1.86137 A48 1.89284 0.00002 0.00004 0.00035 0.00039 1.89322 A49 1.88370 -0.00006 -0.00010 -0.00016 -0.00026 1.88344 A50 1.94805 0.00008 0.00010 0.00018 0.00028 1.94832 A51 1.87559 0.00000 0.00005 -0.00022 -0.00017 1.87542 A52 1.90478 -0.00004 0.00002 -0.00001 0.00000 1.90478 A53 1.98743 0.00012 0.00008 0.00015 0.00022 1.98765 A54 1.84987 -0.00004 -0.00006 -0.00012 -0.00018 1.84969 A55 1.94103 -0.00004 0.00000 0.00003 0.00003 1.94106 A56 1.88826 0.00003 -0.00002 -0.00006 -0.00008 1.88818 A57 1.88783 -0.00003 -0.00002 -0.00001 -0.00003 1.88781 A58 1.94664 0.00000 -0.00001 0.00000 -0.00002 1.94662 A59 1.93369 0.00000 0.00001 -0.00002 -0.00001 1.93368 A60 1.94258 -0.00001 0.00000 -0.00001 0.00000 1.94258 A61 1.87961 0.00000 0.00000 0.00002 0.00003 1.87964 A62 1.88240 0.00000 0.00000 0.00000 0.00001 1.88241 A63 1.87597 0.00001 -0.00001 0.00001 0.00000 1.87597 A64 1.94987 0.00002 -0.00001 0.00010 0.00008 1.94996 A65 1.92542 -0.00001 0.00000 -0.00003 -0.00003 1.92539 A66 1.95216 0.00001 0.00002 0.00007 0.00009 1.95225 A67 1.86582 -0.00002 -0.00002 -0.00004 -0.00006 1.86576 A68 1.88893 0.00000 0.00002 -0.00008 -0.00006 1.88887 A69 1.87806 0.00000 -0.00001 -0.00002 -0.00004 1.87802 A70 2.27666 0.00014 0.00005 0.00050 0.00055 2.27721 A71 2.08977 -0.00010 -0.00004 -0.00038 -0.00042 2.08935 A72 1.91653 -0.00004 -0.00001 -0.00012 -0.00013 1.91640 A73 1.98408 0.00002 0.00001 0.00009 0.00010 1.98418 A74 2.15390 0.00001 0.00003 0.00015 0.00018 2.15408 A75 2.14414 -0.00004 -0.00003 -0.00028 -0.00031 2.14383 A76 1.60029 0.00000 0.00001 0.00003 0.00004 1.60033 A77 1.95977 0.00001 -0.00002 0.00004 0.00003 1.95979 A78 2.08984 -0.00001 0.00000 -0.00003 -0.00003 2.08981 A79 2.23335 0.00000 0.00002 0.00001 0.00002 2.23337 A80 1.96374 0.00000 0.00001 0.00001 0.00002 1.96376 A81 2.15895 -0.00001 -0.00001 -0.00004 -0.00005 2.15889 A82 2.16046 0.00000 0.00000 0.00003 0.00003 2.16050 A83 2.27937 0.00032 -0.00022 -0.00021 -0.00043 2.27894 A84 2.09034 -0.00034 0.00006 -0.00039 -0.00033 2.09000 A85 1.91336 0.00003 0.00016 0.00057 0.00073 1.91409 A86 1.98673 -0.00007 -0.00008 -0.00051 -0.00060 1.98613 A87 2.15651 0.00009 -0.00022 -0.00008 -0.00030 2.15621 A88 2.13893 -0.00002 0.00030 0.00066 0.00096 2.13990 A89 1.96265 0.00011 -0.00011 0.00014 0.00003 1.96268 A90 2.15866 -0.00006 0.00020 0.00015 0.00035 2.15901 A91 2.16183 -0.00005 -0.00009 -0.00030 -0.00039 2.16145 A92 1.96195 -0.00015 0.00005 -0.00032 -0.00028 1.96167 A93 2.23300 0.00004 0.00012 0.00024 0.00036 2.23336 A94 2.08799 0.00011 -0.00018 0.00008 -0.00010 2.08789 A95 1.59978 0.00007 -0.00001 0.00006 0.00005 1.59982 A96 1.81874 -0.00004 0.00003 -0.00025 -0.00020 1.81854 A97 2.32741 0.00009 -0.00008 0.00027 0.00019 2.32759 A98 2.13700 -0.00006 0.00005 -0.00001 0.00003 2.13703 D1 0.00091 0.00002 -0.00028 0.00055 0.00026 0.00117 D2 -3.13249 0.00006 0.00263 0.00634 0.00897 -3.12353 D3 -3.13980 0.00003 -0.00101 0.00029 -0.00073 -3.14053 D4 0.00997 0.00007 0.00190 0.00608 0.00798 0.01795 D5 -2.95300 -0.00004 0.00365 -0.00178 0.00186 -2.95114 D6 -0.02241 -0.00001 -0.00019 -0.00080 -0.00099 -0.02341 D7 0.18775 -0.00006 0.00436 -0.00153 0.00281 0.19056 D8 3.11833 -0.00002 0.00052 -0.00056 -0.00004 3.11829 D9 -2.80960 0.00016 0.00162 0.01098 0.01260 -2.79700 D10 0.31380 0.00009 0.00153 0.00904 0.01057 0.32437 D11 0.33302 0.00018 0.00076 0.01068 0.01144 0.34446 D12 -2.82676 0.00011 0.00067 0.00874 0.00941 -2.81735 D13 3.12480 0.00002 0.00225 0.00325 0.00550 3.13030 D14 0.02035 -0.00002 0.00064 -0.00010 0.00055 0.02090 D15 -0.02205 -0.00001 0.00038 -0.00047 -0.00010 -0.02216 D16 -3.12651 -0.00005 -0.00123 -0.00382 -0.00505 -3.13156 D17 -3.11656 -0.00001 -0.00294 -0.00531 -0.00824 -3.12481 D18 0.03747 -0.00005 -0.00358 -0.00601 -0.00958 0.02789 D19 0.03313 0.00003 -0.00005 0.00043 0.00038 0.03351 D20 -3.09602 -0.00001 -0.00069 -0.00027 -0.00096 -3.09698 D21 0.00087 -0.00001 -0.00055 0.00031 -0.00023 0.00064 D22 3.13970 -0.00005 -0.00062 -0.00044 -0.00105 3.13865 D23 3.08479 0.00006 0.00192 0.00551 0.00743 3.09222 D24 -0.05956 0.00002 0.00184 0.00476 0.00661 -0.05295 D25 -0.03220 0.00002 -0.00072 -0.00037 -0.00109 -0.03329 D26 3.09989 0.00002 -0.00015 0.00085 0.00070 3.10059 D27 -3.11666 -0.00005 -0.00316 -0.00551 -0.00868 -3.12534 D28 0.01542 -0.00005 -0.00259 -0.00428 -0.00688 0.00854 D29 -2.04388 -0.00002 -0.00362 -0.00232 -0.00594 -2.04982 D30 2.16509 -0.00002 -0.00390 -0.00273 -0.00663 2.15847 D31 0.15021 0.00004 -0.00421 -0.00255 -0.00675 0.14346 D32 1.31961 -0.00005 0.00044 -0.00320 -0.00276 1.31685 D33 -0.75460 -0.00005 0.00016 -0.00361 -0.00345 -0.75805 D34 -2.76948 0.00000 -0.00015 -0.00342 -0.00358 -2.77306 D35 0.03392 -0.00001 0.00056 0.00072 0.00129 0.03521 D36 -3.09948 -0.00002 0.00008 -0.00034 -0.00026 -3.09974 D37 2.99486 0.00004 -0.00279 0.00133 -0.00147 2.99339 D38 -0.13854 0.00003 -0.00327 0.00027 -0.00302 -0.14156 D39 -3.01898 0.00002 -0.00053 -0.00102 -0.00155 -3.02052 D40 1.08127 0.00002 -0.00044 -0.00093 -0.00137 1.07990 D41 -0.99122 0.00002 -0.00039 -0.00100 -0.00139 -0.99261 D42 -0.95923 0.00001 -0.00020 -0.00059 -0.00079 -0.96001 D43 3.14102 0.00002 -0.00011 -0.00050 -0.00061 3.14041 D44 1.06853 0.00001 -0.00006 -0.00057 -0.00063 1.06790 D45 1.09867 -0.00004 0.00024 -0.00051 -0.00027 1.09840 D46 -1.08427 -0.00004 0.00033 -0.00042 -0.00010 -1.08436 D47 3.12643 -0.00005 0.00038 -0.00049 -0.00011 3.12632 D48 -1.10347 -0.00003 0.00055 -0.00255 -0.00200 -1.10547 D49 3.09324 -0.00003 0.00056 -0.00253 -0.00197 3.09128 D50 0.99971 -0.00004 0.00056 -0.00264 -0.00208 0.99764 D51 1.10634 0.00003 0.00035 -0.00228 -0.00193 1.10441 D52 -0.98014 0.00003 0.00037 -0.00226 -0.00190 -0.98203 D53 -3.07367 0.00003 0.00036 -0.00237 -0.00201 -3.07567 D54 -3.10547 -0.00002 0.00058 -0.00268 -0.00210 -3.10757 D55 1.09124 -0.00003 0.00060 -0.00266 -0.00207 1.08917 D56 -1.00229 -0.00003 0.00059 -0.00277 -0.00218 -1.00447 D57 1.22513 -0.00002 -0.00022 0.00132 0.00110 1.22623 D58 -0.89513 -0.00001 -0.00039 0.00130 0.00091 -0.89422 D59 -2.98505 0.00000 -0.00041 0.00137 0.00097 -2.98408 D60 -0.93856 0.00000 -0.00012 0.00148 0.00136 -0.93720 D61 -3.05882 0.00001 -0.00029 0.00145 0.00116 -3.05766 D62 1.13445 0.00002 -0.00030 0.00152 0.00122 1.13567 D63 -3.00925 0.00002 -0.00039 0.00169 0.00130 -3.00795 D64 1.15368 0.00004 -0.00056 0.00166 0.00110 1.15478 D65 -0.93624 0.00004 -0.00058 0.00174 0.00116 -0.93508 D66 -0.03374 -0.00003 -0.00029 -0.00025 -0.00053 -0.03428 D67 -2.97594 -0.00007 -0.00140 -0.00156 -0.00296 -2.97891 D68 3.09712 0.00000 0.00026 0.00036 0.00062 3.09773 D69 0.15491 -0.00004 -0.00085 -0.00096 -0.00181 0.15311 D70 0.02121 0.00003 0.00052 -0.00003 0.00049 0.02170 D71 -3.11773 0.00007 0.00059 0.00069 0.00128 -3.11645 D72 2.93328 0.00001 0.00179 0.00132 0.00311 2.93639 D73 -0.20566 0.00004 0.00186 0.00204 0.00390 -0.20176 D74 -1.29325 0.00012 0.00132 -0.00104 0.00029 -1.29296 D75 0.78792 0.00002 0.00113 -0.00136 -0.00024 0.78769 D76 2.80334 0.00002 0.00113 -0.00153 -0.00040 2.80293 D77 2.09118 0.00012 -0.00002 -0.00253 -0.00255 2.08863 D78 -2.11084 0.00002 -0.00021 -0.00286 -0.00307 -2.11391 D79 -0.09542 0.00002 -0.00021 -0.00303 -0.00324 -0.09866 D80 2.72280 0.00007 0.00061 0.00141 0.00201 2.72481 D81 -0.39360 0.00005 0.00044 0.00136 0.00180 -0.39181 D82 -0.42201 0.00003 0.00052 0.00053 0.00105 -0.42096 D83 2.74477 0.00000 0.00035 0.00049 0.00083 2.74561 D84 3.03189 -0.00005 -0.00006 -0.00066 -0.00072 3.03116 D85 -1.07111 -0.00005 0.00000 -0.00052 -0.00051 -1.07162 D86 1.00199 -0.00004 -0.00002 -0.00052 -0.00054 1.00145 D87 0.96315 0.00002 0.00016 -0.00032 -0.00016 0.96298 D88 -3.13985 0.00003 0.00022 -0.00018 0.00004 -3.13980 D89 -1.06675 0.00003 0.00020 -0.00018 0.00002 -1.06673 D90 -1.09406 0.00002 0.00010 -0.00006 0.00004 -1.09402 D91 1.08613 0.00003 0.00017 0.00008 0.00025 1.08638 D92 -3.12396 0.00003 0.00015 0.00008 0.00023 -3.12373 D93 -0.99428 0.00005 0.00014 0.00005 0.00018 -0.99410 D94 -3.08790 0.00005 0.00013 0.00003 0.00017 -3.08774 D95 1.10893 0.00005 0.00013 0.00004 0.00017 1.10911 D96 3.08189 -0.00004 0.00003 -0.00016 -0.00013 3.08176 D97 0.98827 -0.00005 0.00002 -0.00017 -0.00014 0.98813 D98 -1.09808 -0.00005 0.00002 -0.00016 -0.00014 -1.09822 D99 1.01097 0.00000 0.00007 -0.00013 -0.00007 1.01090 D100 -1.08265 0.00000 0.00006 -0.00015 -0.00008 -1.08273 D101 3.11419 0.00000 0.00006 -0.00014 -0.00008 3.11411 D102 -1.22651 -0.00002 -0.00011 -0.00064 -0.00075 -1.22725 D103 2.98381 -0.00001 -0.00008 -0.00063 -0.00071 2.98310 D104 0.89407 -0.00001 -0.00008 -0.00062 -0.00070 0.89336 D105 0.93420 -0.00001 -0.00003 -0.00052 -0.00055 0.93365 D106 -1.13867 0.00000 0.00000 -0.00051 -0.00051 -1.13918 D107 3.05477 0.00000 0.00000 -0.00050 -0.00050 3.05427 D108 3.00538 -0.00002 -0.00007 -0.00057 -0.00064 3.00473 D109 0.93250 -0.00001 -0.00004 -0.00056 -0.00061 0.93190 D110 -1.15724 -0.00001 -0.00004 -0.00056 -0.00060 -1.15784 D111 -3.13303 0.00001 -0.00010 0.00107 0.00097 -3.13206 D112 -0.03991 0.00000 0.00006 0.00020 0.00026 -0.03965 D113 -0.01469 0.00003 0.00006 0.00111 0.00116 -0.01352 D114 3.07844 0.00002 0.00021 0.00024 0.00045 3.07889 D115 -3.14049 -0.00002 0.00011 -0.00148 -0.00138 3.14132 D116 0.02147 -0.00004 -0.00003 -0.00153 -0.00156 0.01991 D117 -0.00268 0.00000 -0.00006 0.00008 0.00002 -0.00266 D118 3.13040 -0.00001 0.00004 -0.00060 -0.00056 3.12984 D119 -3.09611 0.00000 -0.00021 0.00093 0.00071 -3.09540 D120 0.03697 0.00000 -0.00012 0.00025 0.00013 0.03710 D121 -0.02357 0.00004 0.00000 0.00161 0.00161 -0.02195 D122 3.13938 0.00002 -0.00005 0.00079 0.00075 3.14012 D123 0.01942 -0.00003 0.00003 -0.00127 -0.00124 0.01818 D124 -3.11365 -0.00002 -0.00007 -0.00059 -0.00066 -3.11431 D125 3.13750 0.00000 0.00008 -0.00037 -0.00029 3.13721 D126 0.00442 0.00000 -0.00001 0.00031 0.00030 0.00472 D127 3.13861 0.00002 -0.00020 0.00115 0.00095 3.13956 D128 0.04424 0.00000 -0.00010 -0.00052 -0.00062 0.04362 D129 0.01378 0.00008 -0.00012 0.00296 0.00283 0.01661 D130 -3.08059 0.00007 -0.00003 0.00128 0.00126 -3.07933 D131 3.13632 -0.00005 0.00018 -0.00115 -0.00097 3.13536 D132 -0.01993 -0.00010 0.00011 -0.00272 -0.00262 -0.02254 D133 0.00222 -0.00002 0.00007 -0.00163 -0.00156 0.00066 D134 -3.12996 -0.00004 0.00046 -0.00139 -0.00092 -3.13088 D135 3.09713 0.00000 -0.00004 0.00000 -0.00004 3.09709 D136 -0.03505 -0.00002 0.00035 0.00024 0.00060 -0.03445 D137 -0.01783 -0.00005 0.00002 -0.00053 -0.00051 -0.01834 D138 -3.13482 -0.00003 0.00039 -0.00018 0.00021 -3.13461 D139 3.11433 -0.00003 -0.00037 -0.00077 -0.00114 3.11319 D140 -0.00266 0.00000 0.00000 -0.00042 -0.00042 -0.00308 D141 0.02179 0.00009 -0.00007 0.00187 0.00180 0.02359 D142 3.14106 0.00006 -0.00041 0.00156 0.00116 -3.14097 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.050326 0.001800 NO RMS Displacement 0.007048 0.001200 NO Predicted change in Energy=-6.350246D-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 -1.707797 0.417316 -0.122392 2 6 0 -0.343531 0.615135 0.065267 3 6 0 0.342060 -0.624534 -0.060887 4 7 0 -1.891199 -0.949411 -0.366649 5 8 0 -0.550201 -2.848062 -0.606157 6 6 0 -3.072397 -1.678914 -0.835998 7 6 0 -3.621170 -2.713233 0.171742 8 1 0 -2.764068 -2.219425 -1.737672 9 1 0 -3.834721 -0.956807 -1.131915 10 6 0 -4.739123 -3.525752 -0.497452 11 1 0 -5.590488 -2.886551 -0.768426 12 1 0 -5.113237 -4.302867 0.178453 13 1 0 -4.386066 -4.019624 -1.410254 14 6 0 -4.094884 -2.101481 1.496001 15 1 0 -2.788466 -3.391733 0.387100 16 1 0 -5.014501 -1.515095 1.367900 17 1 0 -3.333940 -1.450838 1.940616 18 1 0 -4.319559 -2.892668 2.220574 19 6 0 0.635696 1.640705 0.360694 20 7 0 1.891876 0.943651 0.349654 21 6 0 1.706158 -0.423682 0.112183 22 8 0 0.551169 2.841424 0.595169 23 6 0 3.079677 1.660880 0.820450 24 6 0 3.613776 2.725134 -0.163451 25 1 0 2.791463 2.172048 1.746157 26 1 0 3.847153 0.928383 1.076322 27 6 0 4.751490 3.506595 0.509235 28 1 0 4.422622 3.968200 1.447650 29 1 0 5.114553 4.306315 -0.146007 30 1 0 5.604750 2.853008 0.736294 31 6 0 4.057036 2.153562 -1.516076 32 1 0 2.782593 3.416109 -0.340625 33 1 0 4.976165 1.559515 -1.424804 34 1 0 4.271045 2.965486 -2.220600 35 1 0 3.283389 1.520950 -1.964731 36 6 0 2.765310 -1.409371 0.068474 37 6 0 4.118028 -1.266080 -0.203218 38 16 0 2.391862 -3.104473 0.359100 39 6 0 4.040883 -3.557348 0.144808 40 6 0 4.839230 -2.485007 -0.161373 41 1 0 4.574931 -0.324020 -0.469330 42 1 0 5.902753 -2.561825 -0.358563 43 6 0 -2.764821 1.404734 -0.081225 44 6 0 -4.132907 1.255896 0.101919 45 6 0 -4.848407 2.477942 0.082053 46 1 0 -4.610021 0.305341 0.287276 47 6 0 -4.030427 3.560674 -0.116710 48 1 0 -5.921710 2.549018 0.218798 49 16 0 -2.371972 3.114036 -0.254196 50 1 0 -4.309396 4.605150 -0.169155 51 6 0 -0.634654 -1.648375 -0.369832 52 1 0 4.328677 -4.596419 0.238111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2019648 0.1201221 0.0786125 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 2963.4852011016 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000141 -0.000050 0.000095 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) = -1909.12394370 A.U. after 11 cycles NFock= 11 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 0.000071002 -0.000116056 0.000330491 2 6 -0.000072760 0.000165273 -0.000021265 3 6 -0.000134495 0.000066529 -0.000230465 4 7 0.000157205 -0.000363260 -0.000517237 5 8 -0.000078109 0.000053701 -0.000109112 6 6 0.000192052 0.000270940 0.000269427 7 6 -0.000021445 0.000039064 -0.000174559 8 1 -0.000026667 -0.000021462 -0.000086464 9 1 0.000025580 -0.000123013 -0.000055122 10 6 0.000010506 0.000004017 0.000016039 11 1 0.000003876 0.000008435 0.000027374 12 1 0.000003606 -0.000010559 0.000001507 13 1 0.000021992 0.000009798 0.000002310 14 6 -0.000046538 -0.000052711 0.000074161 15 1 -0.000014536 -0.000076890 0.000069568 16 1 0.000046405 -0.000045500 0.000003257 17 1 -0.000032724 -0.000025014 -0.000006358 18 1 0.000022268 0.000038377 0.000047003 19 6 -0.000148323 0.000137189 -0.000004251 20 7 0.000111247 -0.000135702 0.000021243 21 6 0.000066602 0.000105965 0.000105076 22 8 0.000042557 -0.000069078 0.000032482 23 6 -0.000000576 -0.000020120 -0.000042485 24 6 0.000014520 -0.000027394 0.000015933 25 1 -0.000019342 0.000001549 -0.000024550 26 1 0.000019329 -0.000021137 0.000011992 27 6 -0.000005514 0.000004955 -0.000001713 28 1 -0.000000014 0.000003299 -0.000004723 29 1 -0.000001482 0.000003189 -0.000004048 30 1 -0.000008706 0.000001092 -0.000004761 31 6 -0.000006126 0.000011561 -0.000011054 32 1 -0.000025562 0.000014675 -0.000006525 33 1 -0.000005359 0.000012401 -0.000006853 34 1 -0.000001481 0.000003069 -0.000003850 35 1 0.000001367 -0.000002774 0.000002541 36 6 0.000008772 0.000034995 0.000010550 37 6 0.000003912 -0.000015484 0.000015313 38 16 0.000010867 -0.000097171 -0.000073671 39 6 -0.000013079 0.000041277 0.000070761 40 6 0.000005198 0.000016341 -0.000033729 41 1 0.000009490 0.000006311 0.000013245 42 1 0.000001043 0.000006892 -0.000004969 43 6 -0.000262841 -0.000035114 -0.000030744 44 6 0.000184368 0.000010558 -0.000080547 45 6 0.000214255 0.000101326 0.000097553 46 1 -0.000059103 0.000034536 0.000033823 47 6 -0.000020465 0.000209068 0.000001262 48 1 -0.000037628 -0.000029765 -0.000019148 49 16 -0.000011269 -0.000011032 -0.000084084 50 1 -0.000061140 -0.000065208 -0.000024267 51 6 -0.000136020 -0.000053485 0.000377092 52 1 0.000003283 0.000001548 0.000016550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517237 RMS 0.000098280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510971 RMS 0.000071567 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 6 7 8 9 10 11 12 13 DE= -7.73D-06 DEPred=-6.35D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 3.8900D-01 1.1446D-01 Trust test= 1.22D+00 RLast= 3.82D-02 DXMaxT set to 2.31D-01 ITU= 1 1 1 1 -1 1 1 0 0 1 0 -1 0 Eigenvalues --- 0.00137 0.00229 0.00232 0.00295 0.00297 Eigenvalues --- 0.00322 0.00324 0.00608 0.01170 0.01224 Eigenvalues --- 0.01330 0.01435 0.01490 0.01508 0.01590 Eigenvalues --- 0.01625 0.01698 0.01723 0.01745 0.01810 Eigenvalues --- 0.01992 0.02021 0.02047 0.02082 0.02104 Eigenvalues --- 0.02125 0.02234 0.02251 0.02276 0.02491 Eigenvalues --- 0.02868 0.03185 0.03416 0.03626 0.03898 Eigenvalues --- 0.04563 0.04576 0.05004 0.05032 0.05109 Eigenvalues --- 0.05213 0.05330 0.05376 0.05392 0.05393 Eigenvalues --- 0.05481 0.05484 0.05532 0.05537 0.06236 Eigenvalues --- 0.06887 0.09742 0.09770 0.13319 0.13407 Eigenvalues --- 0.14024 0.15964 0.15993 0.15995 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16007 Eigenvalues --- 0.16016 0.16036 0.16153 0.17225 0.17342 Eigenvalues --- 0.17674 0.17847 0.19175 0.22120 0.22167 Eigenvalues --- 0.22263 0.22399 0.23781 0.24029 0.24511 Eigenvalues --- 0.24544 0.24890 0.24926 0.25011 0.25017 Eigenvalues --- 0.25134 0.25246 0.25571 0.28211 0.28350 Eigenvalues --- 0.28922 0.28926 0.28986 0.29085 0.29094 Eigenvalues --- 0.29610 0.31962 0.32291 0.33709 0.33852 Eigenvalues --- 0.33887 0.33983 0.34011 0.34079 0.34089 Eigenvalues --- 0.34094 0.34106 0.34121 0.34135 0.34158 Eigenvalues --- 0.34164 0.34188 0.34229 0.34395 0.34492 Eigenvalues --- 0.34810 0.34984 0.35431 0.35468 0.35522 Eigenvalues --- 0.35728 0.35781 0.35815 0.36280 0.36405 Eigenvalues --- 0.36664 0.37170 0.38423 0.38524 0.39084 Eigenvalues --- 0.40312 0.40936 0.41685 0.41906 0.43581 Eigenvalues --- 0.44791 0.45380 0.45719 0.45877 0.49070 Eigenvalues --- 0.49394 0.50432 0.83572 0.90333 0.93416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.71891511D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41814 -0.13481 -0.20832 -0.12033 0.04532 Iteration 1 RMS(Cart)= 0.01282264 RMS(Int)= 0.00008764 Iteration 2 RMS(Cart)= 0.00011766 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62908 -0.00012 -0.00060 -0.00059 -0.00119 2.62788 R2 2.64645 0.00027 -0.00042 -0.00018 -0.00060 2.64585 R3 2.73455 0.00018 0.00014 0.00053 0.00067 2.73522 R4 2.68762 0.00001 0.00009 0.00019 0.00031 2.68793 R5 2.73714 -0.00002 0.00012 0.00016 0.00028 2.73742 R6 2.62601 0.00012 0.00001 0.00024 0.00026 2.62627 R7 2.73695 0.00003 0.00012 0.00019 0.00031 2.73727 R8 2.76940 -0.00020 0.00064 -0.00035 0.00029 2.76969 R9 2.71718 -0.00022 0.00072 -0.00010 0.00061 2.71779 R10 2.31615 -0.00004 -0.00009 -0.00008 -0.00017 2.31598 R11 2.91931 0.00010 -0.00019 0.00001 -0.00018 2.91913 R12 2.07029 0.00007 -0.00005 0.00019 0.00014 2.07043 R13 2.06157 -0.00008 0.00013 -0.00001 0.00013 2.06170 R14 2.90171 -0.00005 0.00009 0.00001 0.00010 2.90181 R15 2.89832 0.00007 -0.00013 0.00005 -0.00008 2.89824 R16 2.07021 0.00005 -0.00009 0.00002 -0.00007 2.07014 R17 2.07597 0.00000 0.00000 0.00000 -0.00001 2.07597 R18 2.07071 0.00000 0.00000 0.00001 0.00001 2.07072 R19 2.07162 0.00000 0.00001 0.00000 0.00001 2.07162 R20 2.07522 -0.00006 0.00010 0.00000 0.00010 2.07532 R21 2.07014 -0.00004 0.00000 -0.00005 -0.00005 2.07009 R22 2.07135 0.00000 0.00003 -0.00001 0.00001 2.07136 R23 2.71489 0.00008 -0.00021 0.00019 -0.00003 2.71486 R24 2.31740 -0.00007 -0.00012 -0.00023 -0.00034 2.31706 R25 2.64594 -0.00011 0.00036 -0.00015 0.00020 2.64614 R26 2.76891 -0.00005 -0.00013 -0.00012 -0.00025 2.76866 R27 2.73541 0.00003 0.00012 0.00008 0.00020 2.73561 R28 2.91897 0.00000 0.00012 0.00003 0.00015 2.91913 R29 2.07121 -0.00001 -0.00003 -0.00003 -0.00006 2.07115 R30 2.06235 0.00003 -0.00008 0.00002 -0.00006 2.06229 R31 2.90156 -0.00001 0.00000 -0.00002 -0.00002 2.90155 R32 2.89860 0.00000 -0.00002 0.00000 -0.00001 2.89859 R33 2.06984 0.00003 0.00002 0.00004 0.00006 2.06989 R34 2.07169 0.00000 0.00000 -0.00001 -0.00001 2.07168 R35 2.07070 0.00000 0.00000 0.00001 0.00000 2.07071 R36 2.07594 -0.00001 0.00000 -0.00001 -0.00001 2.07593 R37 2.07528 -0.00001 -0.00002 -0.00001 -0.00003 2.07524 R38 2.07128 0.00000 0.00000 0.00001 0.00002 2.07129 R39 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R40 2.62134 0.00000 0.00003 0.00001 0.00004 2.62138 R41 3.32576 0.00006 0.00015 0.00032 0.00047 3.32622 R42 2.67759 -0.00003 0.00003 -0.00006 -0.00003 2.67756 R43 2.04148 0.00000 -0.00009 0.00001 -0.00008 2.04140 R44 3.25685 -0.00002 0.00003 -0.00002 0.00001 3.25686 R45 2.59177 0.00001 -0.00006 -0.00002 -0.00008 2.59168 R46 2.04510 0.00000 0.00000 0.00001 0.00001 2.04510 R47 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R48 2.62349 -0.00017 0.00009 -0.00035 -0.00026 2.62323 R49 3.33040 0.00012 -0.00177 -0.00100 -0.00276 3.32764 R50 2.67630 0.00007 0.00001 0.00013 0.00014 2.67644 R51 2.04016 0.00000 0.00013 0.00023 0.00036 2.04052 R52 2.59169 -0.00006 0.00021 0.00008 0.00029 2.59198 R53 2.04905 0.00003 -0.00004 0.00008 0.00004 2.04909 R54 3.25607 -0.00004 0.00000 0.00000 0.00000 3.25607 R55 2.04537 -0.00004 0.00001 -0.00012 -0.00012 2.04525 A1 1.86577 -0.00003 0.00047 0.00041 0.00089 1.86666 A2 2.23373 -0.00049 0.00075 0.00003 0.00077 2.23451 A3 2.18368 0.00051 -0.00122 -0.00044 -0.00167 2.18201 A4 1.91432 -0.00001 -0.00001 -0.00026 -0.00028 1.91404 A5 2.48346 -0.00002 -0.00028 0.00004 -0.00032 2.48314 A6 1.88532 0.00002 0.00026 0.00016 0.00041 1.88573 A7 1.91364 -0.00003 -0.00016 -0.00017 -0.00034 1.91330 A8 1.88600 0.00003 -0.00006 0.00010 0.00003 1.88603 A9 2.48279 0.00001 0.00046 0.00025 0.00064 2.48343 A10 2.27472 0.00015 -0.00131 -0.00104 -0.00236 2.27236 A11 1.93944 -0.00001 -0.00030 -0.00006 -0.00037 1.93907 A12 2.05068 -0.00013 0.00086 0.00131 0.00216 2.05284 A13 1.99400 0.00005 -0.00016 0.00063 0.00047 1.99447 A14 1.85703 0.00000 0.00040 0.00054 0.00094 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-0.00021 -0.00287 D118 3.12984 0.00001 -0.00010 0.00046 0.00036 3.13020 D119 -3.09540 -0.00003 0.00027 -0.00130 -0.00103 -3.09643 D120 0.03710 -0.00001 0.00001 -0.00047 -0.00045 0.03665 D121 -0.02195 -0.00004 0.00045 -0.00156 -0.00112 -0.02307 D122 3.14012 -0.00002 0.00016 -0.00083 -0.00067 3.13946 D123 0.01818 0.00003 -0.00042 0.00140 0.00097 0.01915 D124 -3.11431 0.00002 -0.00017 0.00056 0.00039 -3.11392 D125 3.13721 0.00001 -0.00011 0.00058 0.00047 3.13768 D126 0.00472 -0.00001 0.00014 -0.00025 -0.00011 0.00461 D127 3.13956 -0.00004 -0.00017 -0.00124 -0.00142 3.13814 D128 0.04362 0.00000 -0.00052 0.00004 -0.00049 0.04313 D129 0.01661 -0.00004 0.00013 -0.00127 -0.00114 0.01547 D130 -3.07933 0.00001 -0.00022 0.00001 -0.00021 -3.07954 D131 3.13536 0.00001 0.00026 0.00147 0.00173 3.13709 D132 -0.02254 0.00002 -0.00001 0.00150 0.00149 -0.02105 D133 0.00066 0.00004 -0.00021 0.00024 0.00003 0.00069 D134 -3.13088 0.00000 0.00052 0.00043 0.00095 -3.12993 D135 3.09709 0.00000 0.00009 -0.00103 -0.00094 3.09615 D136 -0.03445 -0.00004 0.00082 -0.00084 -0.00002 -0.03447 D137 -0.01834 -0.00003 0.00021 0.00095 0.00116 -0.01718 D138 -3.13461 -0.00004 0.00045 -0.00047 -0.00002 -3.13463 D139 3.11319 0.00001 -0.00052 0.00077 0.00025 3.11343 D140 -0.00308 0.00000 -0.00028 -0.00066 -0.00094 -0.00402 D141 0.02359 0.00000 -0.00012 -0.00143 -0.00154 0.02205 D142 -3.14097 0.00001 -0.00032 -0.00014 -0.00046 -3.14143 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.082486 0.001800 NO RMS Displacement 0.012828 0.001200 NO Predicted change in Energy=-8.060181D-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 -1.706736 0.419020 -0.120666 2 6 0 -0.342352 0.617268 0.060904 3 6 0 0.342828 -0.622544 -0.067884 4 7 0 -1.891769 -0.947110 -0.365205 5 8 0 -0.551847 -2.845745 -0.611837 6 6 0 -3.075984 -1.672261 -0.834183 7 6 0 -3.619044 -2.716190 0.166577 8 1 0 -2.774502 -2.203628 -1.743661 9 1 0 -3.839646 -0.946151 -1.116802 10 6 0 -4.746175 -3.516591 -0.501942 11 1 0 -5.598683 -2.871293 -0.754215 12 1 0 -5.114869 -4.302467 0.166783 13 1 0 -4.404466 -3.998156 -1.425578 14 6 0 -4.078544 -2.118573 1.502203 15 1 0 -2.787033 -3.400111 0.366743 16 1 0 -4.998576 -1.529452 1.390179 17 1 0 -3.311988 -1.474253 1.946316 18 1 0 -4.297278 -2.917441 2.220145 19 6 0 0.636322 1.641471 0.363536 20 7 0 1.892081 0.943685 0.353045 21 6 0 1.706538 -0.422920 0.110681 22 8 0 0.551696 2.841297 0.601569 23 6 0 3.079964 1.660822 0.823362 24 6 0 3.613800 2.724824 -0.161082 25 1 0 2.791402 2.172622 1.748574 26 1 0 3.847422 0.928640 1.080056 27 6 0 4.751322 3.506961 0.511121 28 1 0 4.422384 3.968857 1.449360 29 1 0 5.114048 4.306504 -0.144528 30 1 0 5.604813 2.853748 0.738362 31 6 0 4.056864 2.153123 -1.513709 32 1 0 2.782302 3.415479 -0.338207 33 1 0 4.976510 1.559860 -1.422758 34 1 0 4.269852 2.964983 -2.218630 35 1 0 3.283580 1.519689 -1.961832 36 6 0 2.765458 -1.409084 0.068521 37 6 0 4.120177 -1.265440 -0.192922 38 16 0 2.388927 -3.105754 0.347271 39 6 0 4.039411 -3.558230 0.143619 40 6 0 4.840414 -2.484948 -0.151954 41 1 0 4.579933 -0.322452 -0.450533 42 1 0 5.905324 -2.561275 -0.341722 43 6 0 -2.764824 1.405678 -0.076283 44 6 0 -4.129152 1.257294 0.132417 45 6 0 -4.845958 2.478578 0.108074 46 1 0 -4.600915 0.308380 0.339707 47 6 0 -4.032648 3.559334 -0.119566 48 1 0 -5.916692 2.551324 0.263033 49 16 0 -2.376810 3.111050 -0.281124 50 1 0 -4.313195 4.602797 -0.181584 51 6 0 -0.635120 -1.646512 -0.373261 52 1 0 4.326042 -4.597855 0.234329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2019486 0.1201211 0.0786304 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 2963.4420602712 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000310 -0.000163 -0.000020 Ang= -0.04 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) = -1909.12395184 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 -0.000310775 -0.000088797 0.000112492 2 6 0.000054005 0.000159495 0.000193148 3 6 -0.000091183 0.000051848 -0.000027897 4 7 0.000260967 -0.000538168 -0.000362351 5 8 0.000010932 -0.000092276 -0.000057643 6 6 0.000338044 0.000349414 0.000286320 7 6 -0.000037504 -0.000043604 -0.000206388 8 1 -0.000044178 -0.000028260 -0.000095664 9 1 -0.000022287 -0.000121010 -0.000058272 10 6 0.000018218 0.000025043 0.000036054 11 1 0.000002843 -0.000003985 0.000018328 12 1 0.000004197 -0.000000579 0.000004901 13 1 0.000022070 0.000001252 -0.000000208 14 6 -0.000082415 -0.000017842 0.000103601 15 1 -0.000012955 -0.000059474 0.000046604 16 1 0.000065711 -0.000048948 -0.000021966 17 1 -0.000011386 -0.000021674 0.000010795 18 1 0.000022493 0.000040911 0.000038760 19 6 -0.000193000 0.000084458 -0.000196254 20 7 0.000158340 -0.000194956 -0.000010846 21 6 0.000089153 0.000121749 0.000014893 22 8 0.000060203 -0.000017065 0.000089490 23 6 -0.000007658 0.000026400 0.000005760 24 6 -0.000008097 -0.000023825 0.000019484 25 1 -0.000008027 0.000001134 -0.000014092 26 1 -0.000017264 0.000024177 0.000026370 27 6 -0.000009719 -0.000001641 -0.000005103 28 1 0.000001662 0.000004829 -0.000001707 29 1 -0.000000651 0.000002501 -0.000002122 30 1 -0.000001695 0.000002040 -0.000003261 31 6 0.000004481 -0.000012670 -0.000013733 32 1 -0.000013461 0.000012484 -0.000006420 33 1 -0.000004524 -0.000017333 -0.000002885 34 1 -0.000002659 0.000002848 0.000003852 35 1 0.000000147 -0.000004067 0.000004076 36 6 -0.000060380 0.000017844 -0.000024118 37 6 0.000022879 -0.000022568 0.000018099 38 16 0.000019830 -0.000067745 -0.000010898 39 6 -0.000037476 0.000025309 -0.000001458 40 6 0.000030782 0.000028056 0.000014396 41 1 0.000018586 0.000003522 -0.000027981 42 1 0.000000466 0.000005390 0.000001983 43 6 -0.000125607 -0.000315609 -0.000024442 44 6 0.000263110 0.000014702 -0.000087758 45 6 0.000167193 0.000254054 0.000167923 46 1 -0.000051380 0.000037752 0.000023228 47 6 -0.000048462 0.000083229 -0.000099687 48 1 -0.000027920 -0.000057990 -0.000018512 49 16 0.000025713 0.000267549 0.000019747 50 1 -0.000094027 -0.000050276 -0.000031815 51 6 -0.000338591 0.000204172 0.000155886 52 1 0.000001259 -0.000001798 -0.000002709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538168 RMS 0.000111477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573164 RMS 0.000074340 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 6 7 8 9 10 11 12 13 14 DE= -8.14D-06 DEPred=-8.06D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 3.8900D-01 1.9923D-01 Trust test= 1.01D+00 RLast= 6.64D-02 DXMaxT set to 2.31D-01 ITU= 1 1 1 1 1 -1 1 1 0 0 1 0 -1 0 Eigenvalues --- 0.00128 0.00224 0.00232 0.00293 0.00297 Eigenvalues --- 0.00322 0.00323 0.00500 0.01169 0.01231 Eigenvalues --- 0.01329 0.01434 0.01487 0.01507 0.01608 Eigenvalues --- 0.01624 0.01697 0.01732 0.01763 0.01811 Eigenvalues --- 0.01982 0.02022 0.02042 0.02077 0.02104 Eigenvalues --- 0.02133 0.02233 0.02252 0.02285 0.02690 Eigenvalues --- 0.02844 0.03210 0.03444 0.03654 0.03921 Eigenvalues --- 0.04562 0.04567 0.05004 0.05019 0.05113 Eigenvalues --- 0.05169 0.05330 0.05357 0.05392 0.05394 Eigenvalues --- 0.05482 0.05484 0.05533 0.05537 0.06313 Eigenvalues --- 0.06896 0.09742 0.09808 0.13330 0.13404 Eigenvalues --- 0.13853 0.15966 0.15994 0.15995 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16019 0.16040 0.16180 0.17317 0.17351 Eigenvalues --- 0.17747 0.18089 0.19156 0.22122 0.22134 Eigenvalues --- 0.22248 0.22402 0.23783 0.23997 0.24505 Eigenvalues --- 0.24587 0.24900 0.24947 0.25013 0.25027 Eigenvalues --- 0.25163 0.25319 0.25595 0.28304 0.28760 Eigenvalues --- 0.28924 0.28948 0.28980 0.29089 0.29104 Eigenvalues --- 0.30136 0.31988 0.32294 0.33765 0.33852 Eigenvalues --- 0.33887 0.33979 0.34015 0.34087 0.34090 Eigenvalues --- 0.34095 0.34107 0.34121 0.34139 0.34158 Eigenvalues --- 0.34164 0.34188 0.34232 0.34405 0.34481 Eigenvalues --- 0.34853 0.34933 0.35376 0.35468 0.35515 Eigenvalues --- 0.35728 0.35781 0.35823 0.36295 0.36565 Eigenvalues --- 0.36797 0.37272 0.38426 0.38510 0.39848 Eigenvalues --- 0.40464 0.40931 0.41676 0.41882 0.43536 Eigenvalues --- 0.44873 0.45371 0.45693 0.45973 0.49025 Eigenvalues --- 0.49383 0.50915 0.72838 0.90351 0.93618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.60061240D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47614 -0.28681 -0.38970 0.03458 0.16579 Iteration 1 RMS(Cart)= 0.01077319 RMS(Int)= 0.00005610 Iteration 2 RMS(Cart)= 0.00007876 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62788 0.00006 -0.00046 -0.00001 -0.00047 2.62741 R2 2.64585 0.00033 -0.00009 -0.00009 -0.00018 2.64567 R3 2.73522 0.00008 0.00031 0.00017 0.00048 2.73570 R4 2.68793 -0.00002 0.00007 0.00017 0.00024 2.68817 R5 2.73742 -0.00002 0.00005 0.00011 0.00016 2.73758 R6 2.62627 0.00006 0.00016 0.00002 0.00019 2.62646 R7 2.73727 -0.00001 0.00012 0.00005 0.00017 2.73744 R8 2.76969 -0.00029 -0.00024 -0.00066 -0.00089 2.76880 R9 2.71779 -0.00035 -0.00014 -0.00042 -0.00055 2.71724 R10 2.31598 0.00010 -0.00008 0.00014 0.00006 2.31604 R11 2.91913 0.00009 0.00014 -0.00026 -0.00012 2.91901 R12 2.07043 0.00008 0.00016 0.00010 0.00026 2.07069 R13 2.06170 -0.00005 0.00000 0.00010 0.00010 2.06180 R14 2.90181 -0.00007 -0.00004 -0.00006 -0.00010 2.90171 R15 2.89824 0.00009 0.00008 0.00013 0.00021 2.89845 R16 2.07014 0.00003 0.00006 -0.00002 0.00004 2.07018 R17 2.07597 -0.00001 0.00000 -0.00003 -0.00003 2.07593 R18 2.07072 0.00000 0.00001 -0.00002 0.00000 2.07072 R19 2.07162 0.00001 0.00000 0.00003 0.00003 2.07165 R20 2.07532 -0.00008 -0.00006 -0.00002 -0.00008 2.07524 R21 2.07009 -0.00002 -0.00009 0.00007 -0.00002 2.07006 R22 2.07136 -0.00001 0.00000 -0.00003 -0.00003 2.07133 R23 2.71486 0.00013 0.00011 0.00027 0.00038 2.71525 R24 2.31706 -0.00001 -0.00012 -0.00012 -0.00024 2.31681 R25 2.64614 -0.00013 0.00004 -0.00009 -0.00005 2.64609 R26 2.76866 -0.00004 -0.00006 -0.00016 -0.00022 2.76844 R27 2.73561 0.00001 0.00011 0.00002 0.00013 2.73574 R28 2.91913 -0.00004 0.00006 -0.00005 0.00001 2.91914 R29 2.07115 -0.00001 -0.00001 -0.00005 -0.00007 2.07108 R30 2.06229 -0.00002 -0.00006 -0.00006 -0.00012 2.06217 R31 2.90155 -0.00001 -0.00002 0.00000 -0.00002 2.90152 R32 2.89859 0.00002 0.00003 0.00003 0.00006 2.89865 R33 2.06989 0.00002 0.00004 0.00006 0.00010 2.06999 R34 2.07168 0.00000 -0.00001 0.00000 -0.00001 2.07167 R35 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 R36 2.07593 0.00000 -0.00001 0.00001 -0.00001 2.07592 R37 2.07524 0.00001 -0.00002 0.00001 -0.00002 2.07523 R38 2.07129 0.00000 0.00001 -0.00001 0.00000 2.07130 R39 2.07011 0.00000 -0.00001 0.00001 0.00000 2.07011 R40 2.62138 0.00005 0.00005 0.00009 0.00014 2.62151 R41 3.32622 0.00005 0.00024 0.00020 0.00044 3.32666 R42 2.67756 -0.00003 -0.00004 -0.00002 -0.00006 2.67750 R43 2.04140 0.00002 -0.00005 -0.00003 -0.00008 2.04132 R44 3.25686 -0.00002 -0.00001 -0.00005 -0.00007 3.25680 R45 2.59168 0.00001 -0.00003 -0.00001 -0.00004 2.59165 R46 2.04510 0.00000 0.00000 0.00001 0.00001 2.04512 R47 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R48 2.62323 -0.00021 -0.00028 -0.00037 -0.00065 2.62258 R49 3.32764 0.00037 -0.00068 0.00016 -0.00052 3.32712 R50 2.67644 0.00012 0.00000 0.00039 0.00039 2.67683 R51 2.04052 -0.00001 0.00017 0.00028 0.00045 2.04097 R52 2.59198 -0.00013 0.00004 -0.00007 -0.00003 2.59194 R53 2.04909 0.00002 0.00010 -0.00004 0.00006 2.04915 R54 3.25607 0.00000 0.00004 0.00006 0.00010 3.25617 R55 2.04525 -0.00002 -0.00014 0.00005 -0.00009 2.04516 A1 1.86666 -0.00009 0.00034 0.00003 0.00036 1.86702 A2 2.23451 -0.00048 -0.00037 0.00024 -0.00013 2.23438 A3 2.18201 0.00057 0.00003 -0.00028 -0.00024 2.18177 A4 1.91404 -0.00003 -0.00026 -0.00021 -0.00046 1.91357 A5 2.48314 0.00005 0.00003 0.00021 0.00026 2.48340 A6 1.88573 -0.00002 0.00012 -0.00003 0.00009 1.88582 A7 1.91330 0.00003 -0.00009 0.00013 0.00004 1.91334 A8 1.88603 0.00004 0.00015 0.00008 0.00023 1.88626 A9 2.48343 -0.00007 0.00001 -0.00015 -0.00014 2.48330 A10 2.27236 0.00013 -0.00050 -0.00110 -0.00159 2.27078 A11 1.93907 0.00003 -0.00007 0.00019 0.00013 1.93920 A12 2.05284 -0.00015 0.00086 0.00109 0.00198 2.05481 A13 1.99447 0.00003 0.00057 0.00005 0.00063 1.99509 A14 1.85797 0.00001 0.00022 0.00065 0.00086 1.85883 A15 1.89563 0.00005 -0.00028 -0.00007 -0.00035 1.89529 A16 1.88259 -0.00005 -0.00011 0.00014 0.00003 1.88262 A17 1.95144 -0.00001 -0.00018 -0.00056 -0.00074 1.95070 A18 1.87586 -0.00004 -0.00026 -0.00016 -0.00042 1.87545 A19 1.90525 -0.00001 -0.00018 0.00006 -0.00012 1.90512 A20 1.98907 0.00004 0.00034 -0.00055 -0.00021 1.98886 A21 1.84760 0.00001 0.00042 0.00037 0.00079 1.84839 A22 1.94156 -0.00002 -0.00017 0.00010 -0.00007 1.94149 A23 1.88769 0.00000 -0.00007 0.00007 0.00000 1.88768 A24 1.88778 -0.00002 -0.00032 0.00000 -0.00033 1.88745 A25 1.94272 0.00000 -0.00022 -0.00006 -0.00028 1.94244 A26 1.93383 0.00000 0.00012 -0.00013 -0.00001 1.93382 A27 1.94655 -0.00003 -0.00007 0.00014 0.00006 1.94662 A28 1.87582 0.00000 0.00004 0.00001 0.00005 1.87587 A29 1.88226 0.00002 0.00013 0.00006 0.00019 1.88245 A30 1.87970 0.00001 0.00002 -0.00002 0.00000 1.87969 A31 1.95109 -0.00006 0.00000 -0.00021 -0.00021 1.95088 A32 1.95261 0.00001 -0.00013 0.00002 -0.00011 1.95250 A33 1.92431 0.00008 0.00033 0.00013 0.00046 1.92477 A34 1.88816 0.00002 -0.00003 0.00009 0.00007 1.88823 A35 1.86565 0.00000 -0.00002 0.00012 0.00010 1.86575 A36 1.87840 -0.00005 -0.00017 -0.00014 -0.00031 1.87809 A37 1.81894 -0.00001 -0.00011 -0.00011 -0.00023 1.81871 A38 2.32650 0.00008 0.00013 0.00038 0.00051 2.32700 A39 2.13771 -0.00007 -0.00002 -0.00028 -0.00029 2.13741 A40 1.93850 0.00001 0.00007 0.00018 0.00025 1.93875 A41 2.05851 -0.00006 -0.00030 -0.00049 -0.00079 2.05773 A42 2.26621 0.00005 0.00043 0.00059 0.00103 2.26724 A43 1.86758 -0.00001 -0.00001 -0.00011 -0.00012 1.86746 A44 2.23468 0.00001 -0.00014 -0.00022 -0.00036 2.23432 A45 2.18091 0.00000 0.00015 0.00033 0.00048 2.18139 A46 1.99628 -0.00008 -0.00013 -0.00030 -0.00043 1.99585 A47 1.86094 0.00001 -0.00018 -0.00019 -0.00037 1.86057 A48 1.89366 0.00003 0.00030 0.00022 0.00052 1.89418 A49 1.88317 0.00004 -0.00019 0.00004 -0.00015 1.88302 A50 1.94872 0.00001 0.00025 0.00024 0.00049 1.94921 A51 1.87537 -0.00002 -0.00008 -0.00001 -0.00009 1.87528 A52 1.90486 0.00002 0.00004 0.00012 0.00016 1.90503 A53 1.98787 -0.00004 0.00019 -0.00008 0.00011 1.98797 A54 1.84941 0.00001 -0.00016 -0.00003 -0.00018 1.84923 A55 1.94113 0.00002 0.00004 0.00004 0.00008 1.94121 A56 1.88809 -0.00001 -0.00006 -0.00001 -0.00007 1.88802 A57 1.88777 0.00001 -0.00007 -0.00005 -0.00012 1.88765 A58 1.94659 0.00001 0.00000 0.00001 0.00001 1.94660 A59 1.93368 0.00000 0.00000 0.00001 0.00001 1.93368 A60 1.94256 0.00000 -0.00003 0.00000 -0.00003 1.94253 A61 1.87966 0.00000 0.00001 -0.00001 0.00001 1.87967 A62 1.88243 0.00000 0.00001 0.00001 0.00002 1.88245 A63 1.87597 0.00000 0.00001 -0.00003 -0.00002 1.87596 A64 1.95004 0.00001 0.00008 0.00006 0.00014 1.95017 A65 1.92538 -0.00001 -0.00003 -0.00003 -0.00006 1.92532 A66 1.95234 -0.00001 0.00004 -0.00003 0.00001 1.95235 A67 1.86573 0.00000 -0.00003 0.00004 0.00001 1.86574 A68 1.88877 -0.00001 -0.00006 -0.00005 -0.00010 1.88867 A69 1.87798 0.00001 0.00000 0.00000 0.00000 1.87798 A70 2.27749 -0.00003 0.00016 0.00018 0.00034 2.27783 A71 2.08928 0.00005 -0.00006 -0.00006 -0.00012 2.08916 A72 1.91620 -0.00002 -0.00010 -0.00012 -0.00022 1.91598 A73 1.98433 0.00001 0.00008 0.00008 0.00016 1.98450 A74 2.15433 0.00001 0.00010 0.00015 0.00025 2.15458 A75 2.14346 -0.00002 -0.00018 -0.00023 -0.00041 2.14305 A76 1.60030 -0.00001 -0.00002 0.00001 -0.00001 1.60029 A77 1.95987 0.00003 0.00006 0.00006 0.00012 1.95998 A78 2.08971 -0.00001 -0.00005 -0.00004 -0.00008 2.08963 A79 2.23338 -0.00001 -0.00001 -0.00002 -0.00003 2.23335 A80 1.96374 -0.00001 -0.00002 -0.00003 -0.00005 1.96369 A81 2.15882 0.00000 -0.00003 -0.00001 -0.00004 2.15878 A82 2.16060 0.00001 0.00005 0.00003 0.00008 2.16068 A83 2.27867 0.00026 0.00000 -0.00009 -0.00009 2.27858 A84 2.08923 -0.00011 -0.00033 0.00017 -0.00016 2.08907 A85 1.91514 -0.00015 0.00031 -0.00008 0.00023 1.91537 A86 1.98522 0.00006 -0.00034 -0.00009 -0.00043 1.98479 A87 2.15580 0.00004 0.00006 -0.00017 -0.00011 2.15568 A88 2.14118 -0.00010 0.00029 0.00020 0.00049 2.14168 A89 1.96297 0.00013 0.00029 0.00030 0.00060 1.96356 A90 2.15935 -0.00012 -0.00012 -0.00022 -0.00034 2.15901 A91 2.16082 -0.00001 -0.00017 -0.00006 -0.00024 2.16058 A92 1.96102 -0.00012 -0.00038 -0.00042 -0.00080 1.96022 A93 2.23379 -0.00004 0.00000 -0.00013 -0.00013 2.23366 A94 2.08813 0.00016 0.00039 0.00053 0.00092 2.08905 A95 1.60010 0.00008 0.00010 0.00025 0.00035 1.60046 A96 1.81828 0.00006 -0.00014 -0.00009 -0.00024 1.81804 A97 2.32800 -0.00003 0.00029 -0.00016 0.00013 2.32813 A98 2.13686 -0.00003 -0.00015 0.00025 0.00010 2.13696 D1 0.00003 0.00000 0.00021 -0.00090 -0.00068 -0.00066 D2 -3.11108 -0.00003 0.00390 0.00109 0.00500 -3.10608 D3 -3.13978 0.00005 0.00131 0.00139 0.00271 -3.13707 D4 0.03229 0.00002 0.00500 0.00338 0.00839 0.04069 D5 -2.94707 0.00001 -0.00190 -0.00041 -0.00229 -2.94937 D6 -0.02227 0.00001 0.00019 0.00079 0.00098 -0.02130 D7 0.19280 -0.00005 -0.00296 -0.00262 -0.00556 0.18725 D8 3.11760 -0.00004 -0.00087 -0.00141 -0.00229 3.11532 D9 -2.77803 0.00005 0.00906 0.00618 0.01524 -2.76279 D10 0.34306 0.00002 0.00813 0.00625 0.01438 0.35744 D11 0.36565 0.00012 0.01035 0.00885 0.01920 0.38485 D12 -2.79645 0.00009 0.00942 0.00892 0.01834 -2.77811 D13 3.13923 -0.00001 0.00203 0.00229 0.00432 -3.13964 D14 0.02166 -0.00001 -0.00052 0.00068 0.00015 0.02180 D15 -0.02198 0.00001 -0.00035 0.00101 0.00067 -0.02131 D16 -3.13955 0.00001 -0.00291 -0.00059 -0.00350 3.14013 D17 -3.13770 0.00000 -0.00309 -0.00333 -0.00643 3.13905 D18 0.01354 0.00006 -0.00343 -0.00135 -0.00479 0.00875 D19 0.03409 -0.00003 0.00057 -0.00136 -0.00080 0.03329 D20 -3.09786 0.00004 0.00023 0.00062 0.00084 -3.09701 D21 -0.00024 0.00000 -0.00003 -0.00022 -0.00026 -0.00050 D22 3.13707 0.00001 -0.00056 -0.00007 -0.00063 3.13644 D23 3.10400 0.00001 0.00396 0.00229 0.00625 3.11025 D24 -0.04187 0.00001 0.00344 0.00244 0.00587 -0.03600 D25 -0.03334 0.00001 0.00061 -0.00019 0.00043 -0.03291 D26 3.09846 -0.00001 -0.00057 0.00046 -0.00011 3.09835 D27 -3.13793 0.00001 -0.00335 -0.00267 -0.00601 3.13924 D28 -0.00613 -0.00002 -0.00453 -0.00203 -0.00655 -0.01268 D29 -2.06025 -0.00006 -0.00169 -0.00257 -0.00425 -2.06450 D30 2.14683 -0.00002 -0.00204 -0.00321 -0.00525 2.14158 D31 0.13163 -0.00001 -0.00171 -0.00333 -0.00504 0.12659 D32 1.30980 -0.00008 -0.00376 -0.00372 -0.00748 1.30233 D33 -0.76630 -0.00004 -0.00411 -0.00436 -0.00848 -0.77477 D34 -2.78150 -0.00003 -0.00379 -0.00448 -0.00827 -2.78977 D35 0.03453 -0.00001 -0.00050 -0.00037 -0.00087 0.03366 D36 -3.09863 0.00000 0.00051 -0.00092 -0.00041 -3.09904 D37 2.98962 0.00002 0.00109 0.00038 0.00149 2.99110 D38 -0.14354 0.00004 0.00210 -0.00018 0.00195 -0.14160 D39 -3.02582 0.00002 -0.00161 -0.00468 -0.00629 -3.03211 D40 1.07490 0.00002 -0.00149 -0.00445 -0.00594 1.06896 D41 -0.99756 0.00002 -0.00156 -0.00438 -0.00594 -1.00349 D42 -0.96369 0.00002 -0.00106 -0.00374 -0.00480 -0.96849 D43 3.13703 0.00002 -0.00094 -0.00351 -0.00445 3.13258 D44 1.06457 0.00002 -0.00102 -0.00343 -0.00445 1.06012 D45 1.09512 -0.00006 -0.00154 -0.00417 -0.00571 1.08941 D46 -1.08734 -0.00006 -0.00142 -0.00394 -0.00536 -1.09271 D47 3.12338 -0.00006 -0.00150 -0.00386 -0.00536 3.11802 D48 -1.10885 -0.00001 -0.00249 0.00002 -0.00248 -1.11132 D49 3.08800 -0.00001 -0.00248 0.00013 -0.00235 3.08564 D50 0.99423 -0.00001 -0.00253 0.00015 -0.00238 0.99185 D51 1.10102 0.00002 -0.00231 -0.00059 -0.00290 1.09812 D52 -0.98532 0.00002 -0.00230 -0.00047 -0.00277 -0.98809 D53 -3.07909 0.00003 -0.00235 -0.00046 -0.00280 -3.08189 D54 -3.11136 -0.00002 -0.00285 -0.00049 -0.00334 -3.11471 D55 1.08548 -0.00002 -0.00284 -0.00038 -0.00322 1.08226 D56 -1.00829 -0.00002 -0.00289 -0.00036 -0.00325 -1.01154 D57 1.22842 -0.00001 0.00141 -0.00093 0.00048 1.22891 D58 -0.89234 0.00000 0.00154 -0.00091 0.00063 -0.89172 D59 -2.98205 0.00000 0.00160 -0.00083 0.00078 -2.98128 D60 -0.93459 -0.00002 0.00153 -0.00066 0.00087 -0.93372 D61 -3.05536 -0.00001 0.00166 -0.00064 0.00101 -3.05434 D62 1.13812 0.00000 0.00172 -0.00056 0.00116 1.13928 D63 -3.00534 0.00001 0.00192 -0.00080 0.00112 -3.00422 D64 1.15708 0.00002 0.00205 -0.00078 0.00126 1.15835 D65 -0.93263 0.00003 0.00212 -0.00070 0.00142 -0.93122 D66 -0.03542 0.00003 -0.00061 0.00127 0.00066 -0.03476 D67 -2.98465 0.00002 -0.00166 -0.00018 -0.00184 -2.98649 D68 3.09785 -0.00002 -0.00031 -0.00043 -0.00075 3.09710 D69 0.14862 -0.00004 -0.00137 -0.00188 -0.00325 0.14537 D70 0.02298 -0.00002 0.00041 -0.00068 -0.00027 0.02272 D71 -3.11449 -0.00002 0.00092 -0.00082 0.00009 -3.11440 D72 2.94280 -0.00003 0.00152 0.00082 0.00234 2.94514 D73 -0.19468 -0.00003 0.00202 0.00068 0.00270 -0.19198 D74 -1.29224 -0.00004 0.00016 -0.00150 -0.00134 -1.29358 D75 0.78770 -0.00003 -0.00028 -0.00176 -0.00204 0.78565 D76 2.80289 -0.00002 -0.00032 -0.00176 -0.00208 2.80081 D77 2.08385 -0.00005 -0.00105 -0.00317 -0.00423 2.07962 D78 -2.11940 -0.00003 -0.00149 -0.00343 -0.00492 -2.12433 D79 -0.10421 -0.00003 -0.00153 -0.00344 -0.00496 -0.10917 D80 2.72956 0.00001 0.00223 0.00168 0.00390 2.73346 D81 -0.38746 0.00001 0.00192 0.00189 0.00380 -0.38365 D82 -0.41703 0.00001 0.00162 0.00185 0.00346 -0.41356 D83 2.74914 0.00002 0.00131 0.00206 0.00337 2.75251 D84 3.03068 0.00000 -0.00035 0.00115 0.00080 3.03148 D85 -1.07178 0.00001 -0.00014 0.00124 0.00110 -1.07068 D86 1.00118 0.00000 -0.00022 0.00112 0.00090 1.00208 D87 0.96331 0.00000 0.00008 0.00155 0.00163 0.96494 D88 -3.13916 0.00001 0.00030 0.00164 0.00194 -3.13722 D89 -1.06619 0.00000 0.00022 0.00151 0.00173 -1.06446 D90 -1.09370 0.00000 0.00015 0.00140 0.00155 -1.09215 D91 1.08702 0.00000 0.00037 0.00149 0.00186 1.08888 D92 -3.12320 -0.00001 0.00029 0.00136 0.00165 -3.12155 D93 -0.99400 -0.00002 0.00002 0.00002 0.00004 -0.99396 D94 -3.08766 -0.00002 0.00000 0.00002 0.00002 -3.08763 D95 1.10920 -0.00001 0.00001 0.00005 0.00006 1.10926 D96 3.08146 0.00001 -0.00028 0.00001 -0.00027 3.08119 D97 0.98781 0.00001 -0.00029 0.00000 -0.00029 0.98752 D98 -1.09852 0.00001 -0.00028 0.00003 -0.00026 -1.09878 D99 1.01067 0.00000 -0.00018 0.00005 -0.00013 1.01054 D100 -1.08298 0.00000 -0.00019 0.00004 -0.00015 -1.08313 D101 3.11387 0.00000 -0.00019 0.00007 -0.00011 3.11376 D102 -1.22803 0.00000 -0.00080 0.00053 -0.00027 -1.22830 D103 2.98232 0.00000 -0.00079 0.00046 -0.00033 2.98198 D104 0.89258 0.00000 -0.00079 0.00049 -0.00030 0.89228 D105 0.93321 0.00001 -0.00058 0.00066 0.00009 0.93330 D106 -1.13963 0.00000 -0.00057 0.00060 0.00003 -1.13960 D107 3.05383 0.00000 -0.00057 0.00063 0.00006 3.05388 D108 3.00420 0.00001 -0.00067 0.00064 -0.00003 3.00417 D109 0.93136 0.00000 -0.00067 0.00058 -0.00009 0.93127 D110 -1.15837 0.00000 -0.00067 0.00061 -0.00006 -1.15843 D111 -3.13304 -0.00001 -0.00021 -0.00027 -0.00047 -3.13351 D112 -0.03983 -0.00001 -0.00018 -0.00022 -0.00041 -0.04024 D113 -0.01413 -0.00001 0.00008 -0.00046 -0.00039 -0.01452 D114 3.07908 -0.00001 0.00010 -0.00042 -0.00032 3.07876 D115 -3.14057 0.00000 0.00024 -0.00014 0.00010 -3.14048 D116 0.02088 0.00001 -0.00001 0.00003 0.00001 0.02089 D117 -0.00287 0.00001 -0.00012 0.00079 0.00068 -0.00220 D118 3.13020 0.00000 -0.00004 0.00018 0.00014 3.13034 D119 -3.09643 0.00001 -0.00015 0.00074 0.00059 -3.09584 D120 0.03665 0.00000 -0.00007 0.00013 0.00005 0.03670 D121 -0.02307 0.00000 -0.00006 0.00042 0.00036 -0.02271 D122 3.13946 0.00000 -0.00004 0.00016 0.00013 3.13959 D123 0.01915 -0.00001 0.00011 -0.00076 -0.00065 0.01850 D124 -3.11392 0.00000 0.00003 -0.00014 -0.00011 -3.11403 D125 3.13768 -0.00001 0.00009 -0.00048 -0.00039 3.13729 D126 0.00461 0.00000 0.00001 0.00014 0.00015 0.00476 D127 3.13814 -0.00003 -0.00026 -0.00111 -0.00137 3.13677 D128 0.04313 0.00000 -0.00040 0.00022 -0.00018 0.04295 D129 0.01547 0.00000 0.00060 -0.00118 -0.00057 0.01490 D130 -3.07954 0.00002 0.00047 0.00015 0.00062 -3.07892 D131 3.13709 -0.00002 0.00033 -0.00043 -0.00010 3.13699 D132 -0.02105 -0.00004 -0.00042 -0.00038 -0.00080 -0.02186 D133 0.00069 0.00006 -0.00052 0.00264 0.00212 0.00281 D134 -3.12993 -0.00001 -0.00073 0.00057 -0.00015 -3.13008 D135 3.09615 0.00003 -0.00039 0.00131 0.00092 3.09707 D136 -0.03447 -0.00004 -0.00060 -0.00076 -0.00135 -0.03582 D137 -0.01718 -0.00008 0.00019 -0.00288 -0.00269 -0.01987 D138 -3.13463 -0.00006 -0.00065 -0.00155 -0.00220 -3.13683 D139 3.11343 -0.00002 0.00040 -0.00082 -0.00042 3.11301 D140 -0.00402 0.00001 -0.00043 0.00051 0.00008 -0.00394 D141 0.02205 0.00007 0.00013 0.00188 0.00201 0.02406 D142 -3.14143 0.00004 0.00088 0.00066 0.00154 -3.13989 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.061872 0.001800 NO RMS Displacement 0.010779 0.001200 NO Predicted change in Energy=-4.145535D-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 -1.706987 0.419222 -0.119018 2 6 0 -0.342705 0.618685 0.060049 3 6 0 0.343029 -0.620667 -0.071604 4 7 0 -1.891443 -0.946512 -0.365643 5 8 0 -0.551054 -2.844026 -0.616701 6 6 0 -3.077633 -1.669860 -0.830927 7 6 0 -3.613601 -2.720571 0.166454 8 1 0 -2.782806 -2.194996 -1.746353 9 1 0 -3.844007 -0.942576 -1.103209 10 6 0 -4.750272 -3.511410 -0.497152 11 1 0 -5.604021 -2.861408 -0.732512 12 1 0 -5.113003 -4.303387 0.167622 13 1 0 -4.420528 -3.984087 -1.429704 14 6 0 -4.057483 -2.132600 1.511736 15 1 0 -2.782182 -3.409131 0.352808 16 1 0 -4.976987 -1.540208 1.413937 17 1 0 -3.284546 -1.493876 1.952834 18 1 0 -4.270709 -2.936349 2.225854 19 6 0 0.635307 1.642416 0.366806 20 7 0 1.891241 0.944522 0.356731 21 6 0 1.706493 -0.421375 0.109957 22 8 0 0.550528 2.841263 0.609014 23 6 0 3.078029 1.662145 0.828705 24 6 0 3.612733 2.725730 -0.155728 25 1 0 2.787192 2.174681 1.752755 26 1 0 3.845299 0.930730 1.087857 27 6 0 4.749734 3.508232 0.516902 28 1 0 4.420124 3.970574 1.454681 29 1 0 5.112915 4.307462 -0.138881 30 1 0 5.603076 2.855143 0.745042 31 6 0 4.056565 2.153655 -1.507980 32 1 0 2.781287 3.416328 -0.333636 33 1 0 4.976178 1.560440 -1.416510 34 1 0 4.269823 2.965367 -2.212992 35 1 0 3.283571 1.520031 -1.956337 36 6 0 2.765283 -1.407745 0.067001 37 6 0 4.121322 -1.263641 -0.187636 38 16 0 2.386685 -3.105943 0.334904 39 6 0 4.037820 -3.558089 0.136144 40 6 0 4.840806 -2.483651 -0.149591 41 1 0 4.583038 -0.319812 -0.438398 42 1 0 5.906545 -2.559463 -0.334854 43 6 0 -2.765766 1.405501 -0.074433 44 6 0 -4.126976 1.258360 0.152442 45 6 0 -4.844819 2.479157 0.122892 46 1 0 -4.595086 0.311359 0.377254 47 6 0 -4.036004 3.557780 -0.129438 48 1 0 -5.913711 2.552824 0.289880 49 16 0 -2.381767 3.108323 -0.304186 50 1 0 -4.318987 4.599840 -0.202214 51 6 0 -0.634713 -1.645134 -0.376400 52 1 0 4.323467 -4.598372 0.222386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2018954 0.1201701 0.0786636 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 2963.5327406588 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000210 -0.000163 -0.000191 Ang= -0.04 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) = -1909.12395780 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 -0.000229375 0.000033700 -0.000105990 2 6 0.000053084 0.000041001 0.000162232 3 6 -0.000038653 0.000009621 0.000078272 4 7 0.000178874 -0.000338507 -0.000101865 5 8 0.000030950 -0.000139154 -0.000044888 6 6 0.000226076 0.000171852 0.000096427 7 6 -0.000034959 -0.000100594 -0.000064111 8 1 -0.000044025 -0.000023313 -0.000059009 9 1 -0.000023762 -0.000044230 -0.000023515 10 6 0.000015297 0.000030303 0.000038930 11 1 -0.000003064 -0.000009897 -0.000002972 12 1 0.000002097 0.000000197 0.000003440 13 1 0.000006870 -0.000002714 -0.000003559 14 6 -0.000064311 0.000016539 0.000059306 15 1 -0.000011155 0.000005145 0.000013503 16 1 0.000037389 -0.000023073 -0.000008898 17 1 -0.000002138 -0.000009362 0.000000326 18 1 0.000002022 0.000013376 0.000007417 19 6 -0.000146685 0.000046303 -0.000014493 20 7 0.000122053 -0.000173188 -0.000075733 21 6 0.000070224 0.000102719 0.000005521 22 8 0.000002997 -0.000010517 0.000015534 23 6 -0.000018606 0.000045984 -0.000023865 24 6 0.000011923 -0.000007436 0.000003653 25 1 -0.000001270 0.000000878 -0.000005573 26 1 0.000014096 -0.000023651 -0.000007254 27 6 -0.000005953 -0.000003636 -0.000010563 28 1 0.000000382 0.000003267 0.000002012 29 1 -0.000001558 0.000003712 0.000000354 30 1 0.000001497 0.000002547 -0.000001597 31 6 0.000009206 -0.000010924 -0.000006964 32 1 0.000001551 -0.000003009 -0.000000910 33 1 -0.000003977 -0.000013019 0.000000829 34 1 -0.000002047 0.000004126 0.000004531 35 1 0.000003500 -0.000000741 0.000005081 36 6 -0.000045559 0.000017219 -0.000021513 37 6 0.000010247 -0.000000797 0.000055904 38 16 0.000033060 -0.000058477 -0.000037823 39 6 -0.000036228 0.000027555 0.000051898 40 6 0.000015106 0.000027874 -0.000047854 41 1 0.000012660 0.000038024 -0.000005432 42 1 0.000000260 0.000005008 -0.000001985 43 6 -0.000021939 -0.000270515 0.000048808 44 6 0.000144694 0.000040936 0.000044567 45 6 -0.000022416 0.000161511 -0.000041333 46 1 -0.000002497 0.000039446 0.000002677 47 6 -0.000005976 -0.000079388 0.000083291 48 1 -0.000016419 -0.000044687 -0.000020081 49 16 0.000101116 0.000211065 -0.000107154 50 1 -0.000043511 -0.000016864 0.000010773 51 6 -0.000284238 0.000307269 0.000044490 52 1 0.000003089 0.000000513 0.000005160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338507 RMS 0.000076789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302544 RMS 0.000047157 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 6 7 8 9 10 11 12 13 14 15 DE= -5.96D-06 DEPred=-4.15D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 3.8900D-01 1.4667D-01 Trust test= 1.44D+00 RLast= 4.89D-02 DXMaxT set to 2.31D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 0 1 0 -1 0 Eigenvalues --- 0.00122 0.00228 0.00234 0.00295 0.00297 Eigenvalues --- 0.00323 0.00324 0.00435 0.01188 0.01230 Eigenvalues --- 0.01327 0.01434 0.01480 0.01507 0.01624 Eigenvalues --- 0.01652 0.01693 0.01724 0.01767 0.01810 Eigenvalues --- 0.01981 0.02022 0.02051 0.02079 0.02104 Eigenvalues --- 0.02137 0.02235 0.02252 0.02291 0.02802 Eigenvalues --- 0.02945 0.03267 0.03486 0.03656 0.04003 Eigenvalues --- 0.04562 0.04564 0.04992 0.05006 0.05107 Eigenvalues --- 0.05133 0.05329 0.05343 0.05392 0.05394 Eigenvalues --- 0.05483 0.05484 0.05533 0.05540 0.06313 Eigenvalues --- 0.06990 0.09739 0.09793 0.13327 0.13461 Eigenvalues --- 0.13906 0.15964 0.15994 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16019 0.16027 0.16082 0.17316 0.17354 Eigenvalues --- 0.17717 0.18101 0.19290 0.22076 0.22137 Eigenvalues --- 0.22307 0.22521 0.23783 0.23928 0.24523 Eigenvalues --- 0.24619 0.24889 0.24977 0.24988 0.25033 Eigenvalues --- 0.25239 0.25532 0.25595 0.28342 0.28770 Eigenvalues --- 0.28922 0.28938 0.28994 0.29085 0.29110 Eigenvalues --- 0.29155 0.32012 0.32302 0.33794 0.33852 Eigenvalues --- 0.33887 0.33983 0.34018 0.34087 0.34091 Eigenvalues --- 0.34098 0.34111 0.34121 0.34138 0.34158 Eigenvalues --- 0.34164 0.34189 0.34235 0.34310 0.34446 Eigenvalues --- 0.34771 0.34911 0.35392 0.35468 0.35515 Eigenvalues --- 0.35728 0.35775 0.35829 0.36277 0.36440 Eigenvalues --- 0.36764 0.37142 0.38441 0.38495 0.39215 Eigenvalues --- 0.40383 0.41044 0.41697 0.41922 0.43597 Eigenvalues --- 0.44875 0.45402 0.45470 0.45738 0.49226 Eigenvalues --- 0.49457 0.51807 0.66600 0.90287 0.93889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.14949024D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06617 0.23837 -0.52033 0.05656 0.15922 Iteration 1 RMS(Cart)= 0.00359358 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62741 0.00002 -0.00009 -0.00002 -0.00011 2.62730 R2 2.64567 0.00015 0.00002 0.00004 0.00006 2.64573 R3 2.73570 -0.00007 0.00016 -0.00019 -0.00003 2.73567 R4 2.68817 -0.00004 0.00007 -0.00004 0.00002 2.68819 R5 2.73758 -0.00002 0.00004 0.00001 0.00004 2.73762 R6 2.62646 0.00008 0.00009 0.00009 0.00018 2.62663 R7 2.73744 0.00003 0.00005 0.00006 0.00011 2.73755 R8 2.76880 -0.00011 -0.00027 -0.00020 -0.00048 2.76832 R9 2.71724 -0.00023 -0.00020 -0.00037 -0.00057 2.71667 R10 2.31604 0.00015 0.00000 0.00016 0.00016 2.31620 R11 2.91901 0.00009 0.00003 0.00023 0.00026 2.91927 R12 2.07069 0.00005 0.00008 0.00009 0.00017 2.07086 R13 2.06180 0.00000 -0.00003 0.00015 0.00013 2.06193 R14 2.90171 -0.00004 -0.00002 -0.00010 -0.00013 2.90159 R15 2.89845 0.00006 0.00006 0.00016 0.00021 2.89866 R16 2.07018 -0.00001 0.00002 -0.00005 -0.00003 2.07015 R17 2.07593 0.00000 0.00000 -0.00001 -0.00001 2.07592 R18 2.07072 0.00000 0.00000 0.00000 0.00000 2.07071 R19 2.07165 0.00001 0.00000 0.00003 0.00003 2.07168 R20 2.07524 -0.00004 -0.00003 -0.00011 -0.00013 2.07511 R21 2.07006 -0.00001 -0.00002 -0.00001 -0.00003 2.07004 R22 2.07133 -0.00001 -0.00001 -0.00001 -0.00002 2.07131 R23 2.71525 0.00011 0.00011 0.00024 0.00035 2.71560 R24 2.31681 -0.00001 -0.00006 -0.00005 -0.00011 2.31671 R25 2.64609 -0.00016 -0.00013 -0.00010 -0.00022 2.64587 R26 2.76844 0.00000 -0.00004 -0.00003 -0.00006 2.76837 R27 2.73574 -0.00004 0.00000 -0.00004 -0.00004 2.73570 R28 2.91914 -0.00002 0.00000 0.00000 0.00000 2.91913 R29 2.07108 0.00000 -0.00001 -0.00002 -0.00004 2.07104 R30 2.06217 0.00003 0.00003 -0.00003 0.00001 2.06217 R31 2.90152 0.00000 -0.00001 -0.00001 -0.00002 2.90151 R32 2.89865 0.00001 0.00000 0.00003 0.00004 2.89868 R33 2.06999 0.00000 0.00002 0.00001 0.00003 2.07001 R34 2.07167 0.00000 0.00000 0.00001 0.00001 2.07168 R35 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 R36 2.07592 0.00000 0.00000 0.00001 0.00000 2.07592 R37 2.07523 0.00000 0.00000 -0.00001 -0.00001 2.07521 R38 2.07130 0.00000 0.00000 -0.00001 0.00000 2.07129 R39 2.07011 0.00000 0.00000 -0.00001 -0.00001 2.07010 R40 2.62151 0.00001 0.00000 0.00007 0.00006 2.62158 R41 3.32666 0.00002 0.00010 0.00012 0.00022 3.32688 R42 2.67750 -0.00003 -0.00003 -0.00005 -0.00008 2.67743 R43 2.04132 0.00004 0.00002 0.00000 0.00002 2.04134 R44 3.25680 -0.00002 -0.00002 -0.00005 -0.00007 3.25673 R45 2.59165 0.00002 0.00001 0.00002 0.00002 2.59167 R46 2.04512 0.00000 0.00000 0.00001 0.00001 2.04512 R47 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R48 2.62258 -0.00010 -0.00016 -0.00022 -0.00038 2.62220 R49 3.32712 0.00023 0.00000 0.00028 0.00028 3.32740 R50 2.67683 0.00004 0.00006 0.00009 0.00016 2.67698 R51 2.04097 -0.00003 0.00007 0.00001 0.00008 2.04106 R52 2.59194 -0.00009 -0.00002 -0.00012 -0.00014 2.59180 R53 2.04915 0.00001 0.00003 0.00000 0.00004 2.04919 R54 3.25617 0.00005 0.00001 0.00019 0.00019 3.25636 R55 2.04516 0.00000 -0.00004 0.00000 -0.00004 2.04512 A1 1.86702 -0.00003 0.00005 0.00010 0.00015 1.86717 A2 2.23438 -0.00027 -0.00018 -0.00043 -0.00060 2.23377 A3 2.18177 0.00030 0.00012 0.00033 0.00045 2.18222 A4 1.91357 0.00000 -0.00010 -0.00009 -0.00018 1.91339 A5 2.48340 -0.00001 0.00005 0.00004 0.00011 2.48351 A6 1.88582 0.00001 0.00000 0.00006 0.00006 1.88588 A7 1.91334 -0.00002 -0.00002 0.00000 -0.00002 1.91332 A8 1.88626 -0.00002 0.00004 -0.00005 -0.00001 1.88625 A9 2.48330 0.00004 -0.00002 0.00005 0.00005 2.48335 A10 2.27078 0.00003 -0.00016 -0.00045 -0.00061 2.27016 A11 1.93920 -0.00002 0.00004 -0.00009 -0.00004 1.93916 A12 2.05481 -0.00001 0.00032 0.00059 0.00091 2.05573 A13 1.99509 0.00006 0.00024 0.00044 0.00068 1.99578 A14 1.85883 0.00000 0.00016 0.00031 0.00047 1.85930 A15 1.89529 0.00001 -0.00003 -0.00002 -0.00004 1.89524 A16 1.88262 -0.00002 -0.00006 -0.00009 -0.00015 1.88247 A17 1.95070 -0.00005 -0.00012 -0.00042 -0.00054 1.95017 A18 1.87545 -0.00001 -0.00021 -0.00023 -0.00044 1.87501 A19 1.90512 0.00001 -0.00001 -0.00008 -0.00009 1.90503 A20 1.98886 0.00001 0.00002 0.00009 0.00010 1.98896 A21 1.84839 0.00000 0.00022 0.00009 0.00031 1.84870 A22 1.94149 -0.00002 -0.00003 -0.00017 -0.00020 1.94128 A23 1.88768 0.00000 -0.00005 0.00008 0.00003 1.88771 A24 1.88745 0.00000 -0.00013 0.00001 -0.00012 1.88733 A25 1.94244 0.00002 -0.00005 0.00004 -0.00001 1.94243 A26 1.93382 0.00000 0.00002 -0.00006 -0.00003 1.93378 A27 1.94662 -0.00001 -0.00004 0.00004 0.00000 1.94662 A28 1.87587 0.00000 0.00000 0.00003 0.00003 1.87590 A29 1.88245 0.00000 0.00006 -0.00004 0.00003 1.88247 A30 1.87969 0.00000 0.00000 -0.00001 0.00000 1.87969 A31 1.95088 -0.00002 -0.00006 -0.00005 -0.00011 1.95076 A32 1.95250 0.00000 -0.00001 -0.00003 -0.00004 1.95246 A33 1.92477 0.00002 0.00016 0.00004 0.00020 1.92497 A34 1.88823 0.00001 -0.00001 0.00006 0.00004 1.88827 A35 1.86575 0.00000 0.00004 -0.00002 0.00002 1.86577 A36 1.87809 -0.00001 -0.00011 0.00000 -0.00011 1.87798 A37 1.81871 -0.00002 -0.00004 -0.00011 -0.00015 1.81857 A38 2.32700 0.00002 0.00011 0.00016 0.00027 2.32727 A39 2.13741 0.00001 -0.00008 -0.00003 -0.00011 2.13731 A40 1.93875 0.00000 0.00004 0.00002 0.00006 1.93880 A41 2.05773 0.00007 0.00002 -0.00022 -0.00020 2.05753 A42 2.26724 -0.00007 0.00002 0.00024 0.00026 2.26750 A43 1.86746 0.00002 0.00002 -0.00001 0.00000 1.86746 A44 2.23432 0.00017 0.00021 0.00003 0.00025 2.23457 A45 2.18139 -0.00020 -0.00023 -0.00002 -0.00025 2.18115 A46 1.99585 0.00003 -0.00007 0.00007 0.00000 1.99585 A47 1.86057 -0.00001 -0.00004 -0.00011 -0.00015 1.86042 A48 1.89418 -0.00001 0.00004 0.00001 0.00005 1.89423 A49 1.88302 0.00002 -0.00004 0.00008 0.00004 1.88306 A50 1.94921 -0.00003 0.00008 -0.00004 0.00003 1.94924 A51 1.87528 0.00001 0.00004 -0.00002 0.00003 1.87531 A52 1.90503 0.00001 0.00004 0.00002 0.00006 1.90508 A53 1.98797 -0.00003 0.00005 -0.00001 0.00004 1.98802 A54 1.84923 0.00001 -0.00006 -0.00001 -0.00007 1.84916 A55 1.94121 0.00001 0.00001 -0.00001 0.00000 1.94121 A56 1.88802 -0.00001 -0.00002 -0.00002 -0.00003 1.88799 A57 1.88765 0.00001 -0.00004 0.00003 -0.00001 1.88764 A58 1.94660 0.00000 0.00000 0.00001 0.00001 1.94661 A59 1.93368 0.00000 0.00001 0.00001 0.00002 1.93370 A60 1.94253 0.00000 -0.00001 0.00001 0.00000 1.94252 A61 1.87967 0.00000 0.00000 -0.00001 -0.00001 1.87966 A62 1.88245 0.00000 0.00001 -0.00001 -0.00001 1.88244 A63 1.87596 0.00000 0.00000 -0.00001 -0.00001 1.87595 A64 1.95017 0.00000 0.00001 0.00006 0.00007 1.95025 A65 1.92532 -0.00001 -0.00001 -0.00005 -0.00006 1.92526 A66 1.95235 0.00000 0.00000 -0.00001 -0.00001 1.95235 A67 1.86574 0.00001 0.00000 0.00002 0.00002 1.86576 A68 1.88867 0.00000 -0.00001 -0.00006 -0.00007 1.88860 A69 1.87798 0.00001 0.00000 0.00003 0.00003 1.87802 A70 2.27783 -0.00015 -0.00014 -0.00008 -0.00022 2.27761 A71 2.08916 0.00014 0.00017 0.00013 0.00029 2.08946 A72 1.91598 0.00001 -0.00002 -0.00004 -0.00006 1.91592 A73 1.98450 0.00000 0.00002 0.00005 0.00007 1.98457 A74 2.15458 -0.00001 0.00000 0.00006 0.00006 2.15465 A75 2.14305 0.00000 -0.00001 -0.00013 -0.00014 2.14291 A76 1.60029 -0.00002 -0.00004 -0.00003 -0.00006 1.60023 A77 1.95998 0.00002 0.00004 0.00008 0.00011 1.96010 A78 2.08963 -0.00001 -0.00003 -0.00004 -0.00007 2.08956 A79 2.23335 -0.00001 -0.00001 -0.00004 -0.00005 2.23330 A80 1.96369 -0.00001 -0.00002 -0.00004 -0.00007 1.96362 A81 2.15878 0.00000 -0.00001 0.00000 0.00000 2.15878 A82 2.16068 0.00001 0.00003 0.00004 0.00007 2.16075 A83 2.27858 0.00011 0.00027 -0.00026 0.00001 2.27859 A84 2.08907 -0.00007 -0.00027 0.00019 -0.00007 2.08900 A85 1.91537 -0.00005 0.00000 0.00006 0.00005 1.91542 A86 1.98479 0.00006 -0.00007 0.00009 0.00002 1.98481 A87 2.15568 -0.00001 0.00011 -0.00024 -0.00013 2.15555 A88 2.14168 -0.00005 -0.00007 0.00019 0.00012 2.14180 A89 1.96356 0.00000 0.00017 -0.00012 0.00005 1.96361 A90 2.15901 -0.00004 -0.00013 -0.00009 -0.00022 2.15878 A91 2.16058 0.00004 -0.00003 0.00021 0.00018 2.16076 A92 1.96022 0.00003 -0.00020 0.00017 -0.00002 1.96020 A93 2.23366 -0.00006 -0.00007 -0.00025 -0.00032 2.23334 A94 2.08905 0.00003 0.00028 0.00009 0.00037 2.08942 A95 1.60046 -0.00004 0.00010 -0.00020 -0.00009 1.60036 A96 1.81804 0.00007 -0.00003 0.00014 0.00011 1.81815 A97 2.32813 -0.00006 0.00011 -0.00029 -0.00018 2.32795 A98 2.13696 -0.00002 -0.00008 0.00014 0.00007 2.13704 D1 -0.00066 0.00001 -0.00021 0.00090 0.00070 0.00005 D2 -3.10608 -0.00002 0.00058 0.00045 0.00104 -3.10505 D3 -3.13707 0.00000 0.00072 0.00092 0.00164 -3.13543 D4 0.04069 -0.00002 0.00151 0.00047 0.00198 0.04266 D5 -2.94937 0.00001 -0.00104 -0.00094 -0.00196 -2.95133 D6 -0.02130 0.00000 0.00022 -0.00056 -0.00034 -0.02164 D7 0.18725 0.00001 -0.00193 -0.00095 -0.00287 0.18437 D8 3.11532 0.00000 -0.00067 -0.00058 -0.00125 3.11406 D9 -2.76279 0.00005 0.00300 0.00425 0.00725 -2.75553 D10 0.35744 0.00003 0.00291 0.00365 0.00656 0.36400 D11 0.38485 0.00005 0.00408 0.00427 0.00835 0.39321 D12 -2.77811 0.00003 0.00399 0.00367 0.00766 -2.77045 D13 -3.13964 -0.00002 0.00084 -0.00105 -0.00021 -3.13985 D14 0.02180 -0.00001 0.00011 -0.00092 -0.00081 0.02100 D15 -0.02131 -0.00001 0.00033 -0.00075 -0.00042 -0.02173 D16 3.14013 0.00000 -0.00039 -0.00062 -0.00102 3.13912 D17 3.13905 0.00004 -0.00086 0.00151 0.00065 3.13970 D18 0.00875 0.00003 -0.00026 -0.00068 -0.00093 0.00782 D19 0.03329 0.00001 -0.00008 0.00107 0.00098 0.03427 D20 -3.09701 0.00000 0.00053 -0.00112 -0.00060 -3.09761 D21 -0.00050 0.00000 -0.00044 0.00010 -0.00035 -0.00085 D22 3.13644 0.00001 -0.00036 0.00067 0.00031 3.13675 D23 3.11025 -0.00003 0.00068 -0.00011 0.00057 3.11082 D24 -0.03600 -0.00001 0.00077 0.00046 0.00123 -0.03477 D25 -0.03291 0.00001 0.00002 0.00053 0.00056 -0.03236 D26 3.09835 -0.00002 -0.00002 -0.00032 -0.00034 3.09801 D27 3.13924 0.00003 -0.00110 0.00074 -0.00035 3.13889 D28 -0.01268 0.00000 -0.00114 -0.00012 -0.00125 -0.01393 D29 -2.06450 0.00000 -0.00029 -0.00059 -0.00088 -2.06539 D30 2.14158 -0.00001 -0.00047 -0.00095 -0.00142 2.14016 D31 0.12659 0.00000 -0.00029 -0.00083 -0.00113 0.12546 D32 1.30233 0.00001 -0.00158 -0.00091 -0.00248 1.29984 D33 -0.77477 0.00000 -0.00176 -0.00126 -0.00302 -0.77779 D34 -2.78977 0.00001 -0.00158 -0.00115 -0.00273 -2.79249 D35 0.03366 0.00000 -0.00015 0.00001 -0.00014 0.03352 D36 -3.09904 0.00002 -0.00012 0.00075 0.00063 -3.09841 D37 2.99110 -0.00001 0.00086 0.00020 0.00107 2.99217 D38 -0.14160 0.00001 0.00089 0.00094 0.00184 -0.13975 D39 -3.03211 0.00000 -0.00145 0.00154 0.00008 -3.03202 D40 1.06896 0.00001 -0.00141 0.00176 0.00035 1.06931 D41 -1.00349 0.00001 -0.00141 0.00164 0.00023 -1.00326 D42 -0.96849 0.00003 -0.00114 0.00213 0.00098 -0.96750 D43 3.13258 0.00004 -0.00110 0.00236 0.00125 3.13383 D44 1.06012 0.00003 -0.00110 0.00223 0.00113 1.06126 D45 1.08941 -0.00003 -0.00151 0.00155 0.00004 1.08945 D46 -1.09271 -0.00002 -0.00147 0.00178 0.00031 -1.09240 D47 3.11802 -0.00002 -0.00146 0.00165 0.00019 3.11821 D48 -1.11132 0.00000 -0.00078 0.00015 -0.00064 -1.11196 D49 3.08564 0.00000 -0.00077 0.00013 -0.00064 3.08500 D50 0.99185 0.00000 -0.00076 0.00015 -0.00061 0.99123 D51 1.09812 0.00000 -0.00080 0.00008 -0.00072 1.09740 D52 -0.98809 0.00000 -0.00078 0.00006 -0.00072 -0.98882 D53 -3.08189 0.00001 -0.00078 0.00008 -0.00070 -3.08259 D54 -3.11471 0.00000 -0.00101 0.00004 -0.00097 -3.11568 D55 1.08226 -0.00001 -0.00099 0.00002 -0.00097 1.08129 D56 -1.01154 0.00000 -0.00099 0.00005 -0.00094 -1.01248 D57 1.22891 -0.00001 0.00060 -0.00087 -0.00028 1.22863 D58 -0.89172 0.00000 0.00067 -0.00089 -0.00022 -0.89194 D59 -2.98128 0.00000 0.00071 -0.00090 -0.00019 -2.98147 D60 -0.93372 -0.00001 0.00063 -0.00070 -0.00007 -0.93379 D61 -3.05434 0.00000 0.00070 -0.00071 -0.00001 -3.05436 D62 1.13928 0.00000 0.00074 -0.00072 0.00002 1.13930 D63 -3.00422 0.00000 0.00079 -0.00070 0.00009 -3.00413 D64 1.15835 0.00001 0.00086 -0.00072 0.00014 1.15849 D65 -0.93122 0.00000 0.00090 -0.00073 0.00017 -0.93104 D66 -0.03476 -0.00002 -0.00020 -0.00104 -0.00124 -0.03600 D67 -2.98649 -0.00001 -0.00059 -0.00124 -0.00183 -2.98832 D68 3.09710 -0.00001 -0.00072 0.00085 0.00013 3.09723 D69 0.14537 0.00000 -0.00111 0.00065 -0.00046 0.14491 D70 0.02272 0.00001 0.00040 0.00061 0.00101 0.02373 D71 -3.11440 -0.00001 0.00032 0.00006 0.00038 -3.11402 D72 2.94514 0.00002 0.00086 0.00077 0.00163 2.94677 D73 -0.19198 0.00000 0.00078 0.00022 0.00099 -0.19099 D74 -1.29358 -0.00005 0.00032 -0.00211 -0.00179 -1.29537 D75 0.78565 -0.00001 0.00020 -0.00204 -0.00184 0.78381 D76 2.80081 -0.00001 0.00025 -0.00211 -0.00186 2.79894 D77 2.07962 -0.00005 -0.00016 -0.00230 -0.00246 2.07716 D78 -2.12433 -0.00001 -0.00028 -0.00223 -0.00252 -2.12684 D79 -0.10917 -0.00001 -0.00024 -0.00230 -0.00254 -0.11171 D80 2.73346 0.00003 0.00140 0.00178 0.00318 2.73664 D81 -0.38365 0.00001 0.00098 0.00129 0.00227 -0.38138 D82 -0.41356 0.00005 0.00150 0.00245 0.00395 -0.40962 D83 2.75251 0.00003 0.00108 0.00196 0.00304 2.75555 D84 3.03148 0.00001 0.00004 -0.00053 -0.00049 3.03099 D85 -1.07068 0.00001 0.00013 -0.00054 -0.00041 -1.07109 D86 1.00208 0.00001 0.00007 -0.00051 -0.00044 1.00164 D87 0.96494 -0.00001 0.00017 -0.00049 -0.00032 0.96461 D88 -3.13722 -0.00001 0.00025 -0.00050 -0.00025 -3.13747 D89 -1.06446 -0.00001 0.00020 -0.00048 -0.00028 -1.06474 D90 -1.09215 -0.00001 0.00010 -0.00050 -0.00040 -1.09255 D91 1.08888 -0.00001 0.00018 -0.00051 -0.00032 1.08855 D92 -3.12155 -0.00001 0.00013 -0.00048 -0.00035 -3.12190 D93 -0.99396 -0.00001 -0.00003 0.00039 0.00036 -0.99361 D94 -3.08763 -0.00001 -0.00003 0.00038 0.00035 -3.08728 D95 1.10926 -0.00001 -0.00003 0.00038 0.00035 1.10961 D96 3.08119 0.00001 -0.00013 0.00039 0.00026 3.08145 D97 0.98752 0.00001 -0.00014 0.00039 0.00025 0.98777 D98 -1.09878 0.00001 -0.00013 0.00039 0.00025 -1.09852 D99 1.01054 0.00000 -0.00009 0.00037 0.00029 1.01083 D100 -1.08313 0.00000 -0.00009 0.00037 0.00028 -1.08285 D101 3.11376 0.00000 -0.00009 0.00037 0.00028 3.11404 D102 -1.22830 0.00001 -0.00022 0.00026 0.00004 -1.22826 D103 2.98198 0.00000 -0.00022 0.00023 0.00001 2.98199 D104 0.89228 0.00000 -0.00022 0.00023 0.00001 0.89229 D105 0.93330 0.00001 -0.00012 0.00027 0.00015 0.93345 D106 -1.13960 0.00000 -0.00012 0.00024 0.00011 -1.13948 D107 3.05388 0.00000 -0.00012 0.00024 0.00011 3.05400 D108 3.00417 0.00001 -0.00015 0.00026 0.00011 3.00428 D109 0.93127 0.00000 -0.00016 0.00023 0.00007 0.93134 D110 -1.15843 0.00000 -0.00016 0.00023 0.00007 -1.15836 D111 -3.13351 -0.00001 -0.00061 0.00003 -0.00059 -3.13410 D112 -0.04024 -0.00001 -0.00024 -0.00038 -0.00062 -0.04086 D113 -0.01452 0.00000 -0.00023 0.00048 0.00025 -0.01426 D114 3.07876 0.00000 0.00015 0.00007 0.00022 3.07898 D115 -3.14048 0.00002 0.00075 -0.00005 0.00069 -3.13978 D116 0.02089 0.00001 0.00041 -0.00045 -0.00003 0.02086 D117 -0.00220 -0.00002 -0.00015 -0.00026 -0.00041 -0.00261 D118 3.13034 0.00000 0.00017 -0.00025 -0.00008 3.13026 D119 -3.09584 -0.00002 -0.00052 0.00014 -0.00038 -3.09622 D120 0.03670 0.00000 -0.00020 0.00015 -0.00005 0.03665 D121 -0.02271 -0.00002 -0.00051 0.00031 -0.00020 -0.02291 D122 3.13959 -0.00001 -0.00028 0.00029 0.00001 3.13960 D123 0.01850 0.00002 0.00047 -0.00009 0.00038 0.01888 D124 -3.11403 0.00001 0.00015 -0.00010 0.00005 -3.11398 D125 3.13729 0.00001 0.00021 -0.00007 0.00015 3.13744 D126 0.00476 -0.00001 -0.00011 -0.00007 -0.00018 0.00458 D127 3.13677 -0.00001 -0.00045 0.00008 -0.00038 3.13639 D128 0.04295 -0.00002 0.00009 -0.00086 -0.00077 0.04218 D129 0.01490 0.00000 -0.00037 0.00063 0.00026 0.01516 D130 -3.07892 0.00000 0.00017 -0.00030 -0.00013 -3.07905 D131 3.13699 0.00002 0.00031 0.00034 0.00065 3.13763 D132 -0.02186 0.00001 0.00024 -0.00015 0.00009 -0.02177 D133 0.00281 -0.00002 0.00034 -0.00093 -0.00059 0.00222 D134 -3.13008 -0.00002 0.00001 -0.00082 -0.00081 -3.13089 D135 3.09707 -0.00002 -0.00019 -0.00002 -0.00021 3.09686 D136 -0.03582 -0.00001 -0.00052 0.00009 -0.00042 -0.03625 D137 -0.01987 0.00003 -0.00014 0.00079 0.00065 -0.01922 D138 -3.13683 0.00000 -0.00042 0.00006 -0.00036 -3.13719 D139 3.11301 0.00002 0.00019 0.00068 0.00086 3.11388 D140 -0.00394 0.00000 -0.00010 -0.00005 -0.00015 -0.00409 D141 0.02406 -0.00003 -0.00006 -0.00037 -0.00043 0.02363 D142 -3.13989 0.00000 0.00019 0.00029 0.00048 -3.13941 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.022719 0.001800 NO RMS Displacement 0.003594 0.001200 NO Predicted change in Energy=-1.718972D-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 -1.707489 0.419014 -0.117631 2 6 0 -0.343392 0.618619 0.062219 3 6 0 0.342516 -0.620504 -0.070778 4 7 0 -1.891772 -0.946615 -0.365157 5 8 0 -0.551171 -2.843572 -0.617868 6 6 0 -3.078603 -1.669137 -0.829295 7 6 0 -3.613339 -2.721977 0.166712 8 1 0 -2.786128 -2.192434 -1.746636 9 1 0 -3.845682 -0.941378 -1.098574 10 6 0 -4.751003 -3.511140 -0.497033 11 1 0 -5.605206 -2.860602 -0.729214 12 1 0 -5.112498 -4.304907 0.166275 13 1 0 -4.422783 -3.981333 -1.431394 14 6 0 -4.055635 -2.136852 1.513883 15 1 0 -2.781909 -3.411123 0.350745 16 1 0 -4.975091 -1.544151 1.418311 17 1 0 -3.282095 -1.499203 1.955447 18 1 0 -4.268158 -2.941977 2.226640 19 6 0 0.634322 1.642076 0.370939 20 7 0 1.890560 0.944372 0.359219 21 6 0 1.706009 -0.421221 0.111280 22 8 0 0.549619 2.840646 0.614256 23 6 0 3.077495 1.662259 0.830316 24 6 0 3.612265 2.724746 -0.155262 25 1 0 2.786685 2.175763 1.753814 26 1 0 3.844677 0.931014 1.090219 27 6 0 4.749009 3.508256 0.516610 28 1 0 4.419258 3.971402 1.453945 29 1 0 5.111953 4.306969 -0.139933 30 1 0 5.602555 2.855654 0.745384 31 6 0 4.056404 2.151193 -1.506808 32 1 0 2.780719 3.415008 -0.334096 33 1 0 4.976036 1.558135 -1.414581 34 1 0 4.269688 2.962175 -2.212649 35 1 0 3.283559 1.516990 -1.954582 36 6 0 2.765207 -1.407067 0.067078 37 6 0 4.121786 -1.261262 -0.183875 38 16 0 2.387228 -3.106458 0.328985 39 6 0 4.039159 -3.556664 0.132749 40 6 0 4.842035 -2.480842 -0.148101 41 1 0 4.583542 -0.316358 -0.430515 42 1 0 5.908249 -2.555299 -0.331160 43 6 0 -2.765760 1.405854 -0.073891 44 6 0 -4.125803 1.260451 0.159763 45 6 0 -4.843394 2.481411 0.127040 46 1 0 -4.593201 0.314656 0.391248 47 6 0 -4.035320 3.558480 -0.133754 48 1 0 -5.911659 2.556011 0.297719 49 16 0 -2.381972 3.107471 -0.313839 50 1 0 -4.318672 4.600115 -0.210759 51 6 0 -0.635202 -1.644897 -0.376173 52 1 0 4.325378 -4.596995 0.216521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2018897 0.1201675 0.0786693 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 2963.4882020684 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000019 -0.000033 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) = -1909.12395948 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 -0.000078963 0.000074671 -0.000061471 2 6 0.000018640 -0.000042554 0.000143288 3 6 -0.000012200 -0.000035471 0.000153171 4 7 0.000078912 -0.000156349 0.000036176 5 8 0.000024836 -0.000102835 0.000013587 6 6 0.000067911 0.000059270 -0.000023975 7 6 0.000003851 -0.000048616 -0.000000941 8 1 -0.000014722 -0.000007956 -0.000011212 9 1 -0.000008492 -0.000000458 0.000012749 10 6 0.000008728 0.000010649 0.000012349 11 1 -0.000004134 -0.000008423 -0.000007809 12 1 -0.000001005 0.000001611 0.000003532 13 1 -0.000000150 -0.000003697 0.000003697 14 6 0.000003005 0.000022421 0.000003600 15 1 0.000005257 0.000009334 -0.000004965 16 1 -0.000004853 0.000010166 -0.000018372 17 1 0.000011702 0.000005273 0.000003230 18 1 0.000000718 -0.000002006 -0.000003524 19 6 -0.000060317 0.000104662 -0.000238006 20 7 0.000055217 -0.000085530 0.000041053 21 6 0.000058327 0.000036177 -0.000080135 22 8 0.000013581 -0.000043746 0.000069861 23 6 -0.000008615 0.000023837 0.000016367 24 6 -0.000003555 -0.000008234 0.000000475 25 1 0.000001120 0.000006840 -0.000009662 26 1 -0.000008475 0.000018850 0.000017546 27 6 -0.000004107 0.000001005 -0.000004834 28 1 -0.000000595 0.000001490 -0.000000960 29 1 -0.000000469 0.000001422 -0.000001302 30 1 0.000001360 0.000003062 -0.000000550 31 6 0.000000942 0.000004703 -0.000006524 32 1 -0.000002206 0.000001332 -0.000002518 33 1 -0.000003820 0.000003592 -0.000004384 34 1 -0.000001761 0.000003352 0.000001056 35 1 0.000000791 -0.000000371 -0.000000275 36 6 -0.000052050 0.000017867 0.000013278 37 6 0.000025424 -0.000007936 0.000003267 38 16 0.000007694 -0.000021450 -0.000043292 39 6 -0.000015234 0.000007696 0.000026199 40 6 0.000006958 0.000014975 -0.000008163 41 1 0.000004098 -0.000028577 -0.000006470 42 1 -0.000000253 0.000002117 0.000000266 43 6 -0.000022822 -0.000161423 0.000071598 44 6 0.000059478 0.000005225 -0.000021638 45 6 -0.000042794 0.000085949 -0.000000828 46 1 0.000006102 -0.000007310 0.000005697 47 6 -0.000001779 -0.000068278 0.000017289 48 1 0.000003837 -0.000015825 0.000001276 49 16 0.000030141 0.000102135 -0.000049127 50 1 -0.000011111 0.000005967 0.000008651 51 6 -0.000136415 0.000211209 -0.000069313 52 1 0.000002266 0.000000189 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238006 RMS 0.000048330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129289 RMS 0.000022621 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 6 7 8 9 10 11 12 13 14 15 16 DE= -1.68D-06 DEPred=-1.72D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 3.8900D-01 5.9194D-02 Trust test= 9.76D-01 RLast= 1.97D-02 DXMaxT set to 2.31D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 -1 0 Eigenvalues --- 0.00106 0.00231 0.00239 0.00297 0.00298 Eigenvalues --- 0.00321 0.00324 0.00403 0.01182 0.01222 Eigenvalues --- 0.01332 0.01423 0.01444 0.01504 0.01587 Eigenvalues --- 0.01637 0.01713 0.01732 0.01786 0.01903 Eigenvalues --- 0.01989 0.02023 0.02054 0.02095 0.02112 Eigenvalues --- 0.02138 0.02249 0.02253 0.02493 0.02815 Eigenvalues --- 0.03029 0.03318 0.03514 0.03725 0.04141 Eigenvalues --- 0.04564 0.04574 0.05004 0.05007 0.05101 Eigenvalues --- 0.05181 0.05329 0.05364 0.05392 0.05394 Eigenvalues --- 0.05483 0.05484 0.05533 0.05539 0.06304 Eigenvalues --- 0.06976 0.09738 0.09750 0.13326 0.13435 Eigenvalues --- 0.13872 0.15788 0.15968 0.15996 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16010 Eigenvalues --- 0.16020 0.16042 0.16057 0.17248 0.17356 Eigenvalues --- 0.17669 0.17981 0.19537 0.22069 0.22141 Eigenvalues --- 0.22408 0.23058 0.23339 0.23787 0.24246 Eigenvalues --- 0.24591 0.24851 0.24963 0.25019 0.25073 Eigenvalues --- 0.25284 0.25466 0.25718 0.27368 0.28351 Eigenvalues --- 0.28923 0.28934 0.28974 0.29072 0.29091 Eigenvalues --- 0.29467 0.31946 0.32287 0.33817 0.33852 Eigenvalues --- 0.33888 0.33953 0.34029 0.34074 0.34092 Eigenvalues --- 0.34098 0.34113 0.34119 0.34124 0.34158 Eigenvalues --- 0.34164 0.34188 0.34225 0.34251 0.34474 Eigenvalues --- 0.34789 0.35083 0.35384 0.35468 0.35525 Eigenvalues --- 0.35728 0.35771 0.35833 0.36109 0.36375 Eigenvalues --- 0.36709 0.37033 0.38033 0.38548 0.38694 Eigenvalues --- 0.40411 0.41436 0.41922 0.41968 0.43616 Eigenvalues --- 0.44947 0.45353 0.45420 0.45852 0.49239 Eigenvalues --- 0.49354 0.54709 0.72389 0.90359 0.93844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.63691172D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91507 0.26761 -0.22847 -0.09230 0.13809 Iteration 1 RMS(Cart)= 0.00141231 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62730 0.00002 0.00009 -0.00005 0.00004 2.62733 R2 2.64573 0.00001 0.00005 0.00007 0.00011 2.64584 R3 2.73567 -0.00005 0.00001 -0.00013 -0.00012 2.73555 R4 2.68819 -0.00002 0.00002 -0.00006 -0.00005 2.68814 R5 2.73762 -0.00002 -0.00001 -0.00002 -0.00003 2.73759 R6 2.62663 0.00002 0.00000 0.00010 0.00009 2.62673 R7 2.73755 -0.00001 -0.00001 0.00001 0.00000 2.73755 R8 2.76832 -0.00006 -0.00020 -0.00013 -0.00033 2.76799 R9 2.71667 -0.00013 -0.00016 -0.00036 -0.00052 2.71615 R10 2.31620 0.00010 0.00002 0.00012 0.00014 2.31635 R11 2.91927 -0.00002 -0.00003 0.00013 0.00010 2.91937 R12 2.07086 0.00001 0.00002 0.00006 0.00008 2.07095 R13 2.06193 0.00000 -0.00001 0.00006 0.00005 2.06198 R14 2.90159 0.00000 -0.00002 -0.00006 -0.00008 2.90151 R15 2.89866 0.00000 0.00004 0.00005 0.00008 2.89874 R16 2.07015 0.00000 0.00002 -0.00002 0.00000 2.07015 R17 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 R18 2.07071 0.00000 0.00000 0.00000 0.00000 2.07072 R19 2.07168 0.00000 0.00000 0.00000 0.00001 2.07168 R20 2.07511 0.00001 -0.00002 -0.00003 -0.00004 2.07507 R21 2.07004 0.00001 0.00001 -0.00001 0.00000 2.07004 R22 2.07131 0.00000 -0.00001 0.00000 -0.00001 2.07130 R23 2.71560 0.00006 0.00005 0.00021 0.00026 2.71586 R24 2.31671 -0.00003 0.00001 -0.00006 -0.00006 2.31665 R25 2.64587 0.00001 -0.00005 -0.00001 -0.00006 2.64581 R26 2.76837 0.00001 -0.00001 0.00003 0.00002 2.76839 R27 2.73570 0.00000 0.00000 -0.00001 -0.00002 2.73568 R28 2.91913 0.00000 -0.00003 0.00004 0.00002 2.91915 R29 2.07104 0.00000 0.00000 -0.00002 -0.00002 2.07102 R30 2.06217 -0.00001 0.00000 -0.00002 -0.00002 2.06215 R31 2.90151 0.00000 0.00000 -0.00001 -0.00001 2.90150 R32 2.89868 0.00000 0.00001 0.00001 0.00002 2.89870 R33 2.07001 0.00000 0.00001 0.00000 0.00001 2.07003 R34 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 R35 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 R36 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 R37 2.07521 0.00000 0.00000 -0.00002 -0.00002 2.07519 R38 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R39 2.07010 0.00000 0.00000 -0.00001 -0.00001 2.07009 R40 2.62158 0.00003 0.00001 0.00006 0.00008 2.62165 R41 3.32688 0.00001 0.00001 0.00010 0.00011 3.32699 R42 2.67743 -0.00001 0.00000 -0.00005 -0.00005 2.67738 R43 2.04134 -0.00002 0.00000 -0.00006 -0.00005 2.04129 R44 3.25673 -0.00002 -0.00001 -0.00006 -0.00007 3.25666 R45 2.59167 0.00000 0.00000 0.00001 0.00001 2.59168 R46 2.04512 0.00000 0.00000 0.00000 0.00001 2.04513 R47 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R48 2.62220 -0.00004 -0.00007 -0.00015 -0.00022 2.62198 R49 3.32740 0.00010 0.00028 0.00022 0.00050 3.32790 R50 2.67698 0.00004 0.00005 0.00005 0.00011 2.67709 R51 2.04106 0.00000 0.00003 -0.00001 0.00002 2.04108 R52 2.59180 -0.00004 -0.00004 -0.00008 -0.00012 2.59169 R53 2.04919 -0.00001 0.00000 0.00001 0.00001 2.04919 R54 3.25636 0.00002 0.00000 0.00009 0.00009 3.25646 R55 2.04512 0.00001 0.00000 0.00000 0.00000 2.04512 A1 1.86717 -0.00002 -0.00007 0.00004 -0.00003 1.86714 A2 2.23377 0.00003 -0.00009 -0.00017 -0.00026 2.23352 A3 2.18222 0.00000 0.00016 0.00013 0.00029 2.18251 A4 1.91339 -0.00001 -0.00003 -0.00004 -0.00007 1.91332 A5 2.48351 0.00001 0.00008 0.00000 0.00009 2.48360 A6 1.88588 0.00000 -0.00005 0.00005 0.00000 1.88588 A7 1.91332 0.00003 0.00005 0.00004 0.00009 1.91341 A8 1.88625 -0.00002 0.00003 -0.00008 -0.00004 1.88621 A9 2.48335 -0.00002 -0.00011 0.00003 -0.00006 2.48328 A10 2.27016 -0.00004 0.00006 -0.00027 -0.00021 2.26995 A11 1.93916 0.00002 0.00009 -0.00008 0.00002 1.93917 A12 2.05573 0.00002 0.00002 0.00024 0.00026 2.05599 A13 1.99578 -0.00005 -0.00001 0.00012 0.00011 1.99589 A14 1.85930 0.00002 0.00003 0.00020 0.00022 1.85952 A15 1.89524 0.00002 0.00015 -0.00003 0.00012 1.89536 A16 1.88247 0.00002 -0.00002 0.00001 -0.00001 1.88246 A17 1.95017 -0.00001 -0.00005 -0.00020 -0.00025 1.94992 A18 1.87501 -0.00001 -0.00011 -0.00008 -0.00019 1.87481 A19 1.90503 0.00003 0.00004 0.00001 0.00006 1.90509 A20 1.98896 -0.00006 -0.00010 -0.00008 -0.00018 1.98878 A21 1.84870 0.00001 0.00008 0.00006 0.00014 1.84884 A22 1.94128 0.00002 0.00003 -0.00008 -0.00006 1.94123 A23 1.88771 -0.00001 -0.00004 0.00007 0.00002 1.88774 A24 1.88733 0.00002 -0.00001 0.00004 0.00003 1.88736 A25 1.94243 0.00002 0.00001 0.00007 0.00009 1.94252 A26 1.93378 0.00000 -0.00002 0.00000 -0.00002 1.93376 A27 1.94662 0.00000 -0.00002 -0.00002 -0.00004 1.94658 A28 1.87590 -0.00001 -0.00001 0.00001 0.00000 1.87589 A29 1.88247 -0.00001 0.00002 -0.00005 -0.00003 1.88245 A30 1.87969 0.00000 0.00001 -0.00001 0.00000 1.87969 A31 1.95076 -0.00002 -0.00008 -0.00008 -0.00016 1.95060 A32 1.95246 0.00000 0.00002 -0.00003 -0.00001 1.95244 A33 1.92497 0.00000 0.00007 0.00003 0.00011 1.92508 A34 1.88827 0.00001 -0.00001 0.00003 0.00002 1.88829 A35 1.86577 0.00001 0.00006 0.00000 0.00006 1.86584 A36 1.87798 0.00000 -0.00006 0.00005 -0.00001 1.87797 A37 1.81857 0.00000 0.00002 -0.00003 -0.00001 1.81856 A38 2.32727 0.00002 0.00006 0.00007 0.00013 2.32740 A39 2.13731 -0.00002 -0.00009 -0.00006 -0.00015 2.13716 A40 1.93880 -0.00001 0.00001 0.00001 0.00002 1.93882 A41 2.05753 -0.00008 -0.00006 -0.00027 -0.00033 2.05719 A42 2.26750 0.00009 0.00002 0.00036 0.00039 2.26788 A43 1.86746 -0.00002 -0.00002 -0.00003 -0.00005 1.86741 A44 2.23457 -0.00008 -0.00003 -0.00018 -0.00021 2.23436 A45 2.18115 0.00010 0.00004 0.00021 0.00026 2.18140 A46 1.99585 -0.00002 -0.00008 0.00005 -0.00003 1.99582 A47 1.86042 0.00001 0.00001 -0.00014 -0.00013 1.86028 A48 1.89423 0.00001 0.00002 0.00017 0.00019 1.89442 A49 1.88306 0.00000 0.00002 -0.00018 -0.00016 1.88290 A50 1.94924 0.00001 0.00003 0.00014 0.00017 1.94941 A51 1.87531 -0.00001 0.00001 -0.00006 -0.00006 1.87525 A52 1.90508 0.00000 0.00002 0.00001 0.00003 1.90511 A53 1.98802 0.00001 -0.00003 0.00019 0.00017 1.98819 A54 1.84916 0.00000 0.00001 -0.00010 -0.00009 1.84908 A55 1.94121 -0.00001 0.00001 -0.00001 0.00000 1.94121 A56 1.88799 0.00000 0.00000 -0.00005 -0.00004 1.88795 A57 1.88764 0.00000 -0.00002 -0.00006 -0.00008 1.88756 A58 1.94661 0.00000 0.00001 0.00000 0.00001 1.94662 A59 1.93370 0.00000 0.00000 0.00001 0.00001 1.93371 A60 1.94252 0.00000 0.00000 0.00001 0.00001 1.94253 A61 1.87966 0.00000 0.00000 0.00000 -0.00001 1.87966 A62 1.88244 0.00000 0.00000 -0.00001 -0.00001 1.88243 A63 1.87595 0.00000 0.00000 -0.00001 -0.00001 1.87594 A64 1.95025 0.00000 0.00000 0.00005 0.00006 1.95030 A65 1.92526 -0.00001 0.00000 -0.00006 -0.00006 1.92520 A66 1.95235 0.00000 -0.00001 0.00002 0.00001 1.95236 A67 1.86576 0.00000 0.00001 -0.00002 -0.00001 1.86575 A68 1.88860 0.00000 0.00000 -0.00001 -0.00001 1.88859 A69 1.87802 0.00000 0.00000 0.00002 0.00002 1.87804 A70 2.27761 0.00006 -0.00001 0.00011 0.00010 2.27772 A71 2.08946 -0.00004 0.00001 -0.00003 -0.00001 2.08944 A72 1.91592 -0.00002 -0.00001 -0.00008 -0.00009 1.91583 A73 1.98457 0.00001 0.00000 0.00005 0.00006 1.98462 A74 2.15465 0.00001 0.00000 0.00009 0.00009 2.15473 A75 2.14291 -0.00002 0.00000 -0.00013 -0.00014 2.14277 A76 1.60023 0.00001 0.00000 0.00001 0.00001 1.60024 A77 1.96010 0.00000 0.00000 0.00003 0.00003 1.96013 A78 2.08956 0.00000 0.00000 -0.00002 -0.00002 2.08954 A79 2.23330 0.00000 0.00000 -0.00002 -0.00002 2.23328 A80 1.96362 0.00000 0.00000 -0.00003 -0.00003 1.96359 A81 2.15878 0.00000 0.00000 0.00000 0.00001 2.15878 A82 2.16075 0.00000 0.00000 0.00003 0.00003 2.16078 A83 2.27859 -0.00001 0.00006 0.00003 0.00009 2.27868 A84 2.08900 0.00002 0.00006 -0.00008 -0.00002 2.08898 A85 1.91542 -0.00002 -0.00011 0.00004 -0.00007 1.91536 A86 1.98481 0.00002 0.00004 0.00007 0.00012 1.98493 A87 2.15555 -0.00002 0.00005 -0.00013 -0.00008 2.15547 A88 2.14180 -0.00001 -0.00011 0.00007 -0.00004 2.14176 A89 1.96361 -0.00002 0.00009 -0.00011 -0.00002 1.96359 A90 2.15878 -0.00001 -0.00011 -0.00006 -0.00016 2.15862 A91 2.16076 0.00002 0.00002 0.00016 0.00019 2.16094 A92 1.96020 0.00003 -0.00008 0.00017 0.00009 1.96029 A93 2.23334 -0.00002 -0.00007 -0.00016 -0.00023 2.23311 A94 2.08942 -0.00001 0.00014 0.00000 0.00014 2.08956 A95 1.60036 -0.00002 0.00005 -0.00016 -0.00010 1.60026 A96 1.81815 0.00003 -0.00001 0.00014 0.00012 1.81827 A97 2.32795 -0.00004 0.00000 -0.00015 -0.00015 2.32780 A98 2.13704 0.00001 0.00002 0.00002 0.00003 2.13707 D1 0.00005 -0.00002 -0.00017 0.00001 -0.00015 -0.00011 D2 -3.10505 -0.00003 -0.00098 -0.00030 -0.00128 -3.10633 D3 -3.13543 -0.00003 0.00042 -0.00034 0.00008 -3.13535 D4 0.04266 -0.00004 -0.00039 -0.00066 -0.00105 0.04161 D5 -2.95133 0.00002 -0.00070 0.00029 -0.00041 -2.95174 D6 -0.02164 0.00001 0.00029 -0.00028 0.00001 -0.02163 D7 0.18437 0.00002 -0.00126 0.00063 -0.00063 0.18374 D8 3.11406 0.00002 -0.00027 0.00006 -0.00021 3.11385 D9 -2.75553 0.00002 -0.00044 0.00266 0.00222 -2.75332 D10 0.36400 0.00002 -0.00025 0.00235 0.00210 0.36610 D11 0.39321 0.00001 0.00025 0.00224 0.00249 0.39569 D12 -2.77045 0.00001 0.00044 0.00193 0.00237 -2.76808 D13 -3.13985 0.00000 -0.00036 0.00001 -0.00035 -3.14020 D14 0.02100 0.00002 -0.00002 0.00025 0.00023 0.02123 D15 -0.02173 0.00001 0.00017 0.00021 0.00038 -0.02136 D16 3.13912 0.00002 0.00051 0.00045 0.00096 3.14008 D17 3.13970 -0.00002 0.00050 -0.00040 0.00010 3.13981 D18 0.00782 0.00005 0.00118 0.00181 0.00300 0.01082 D19 0.03427 -0.00003 -0.00031 -0.00071 -0.00102 0.03326 D20 -3.09761 0.00003 0.00038 0.00150 0.00188 -3.09573 D21 -0.00085 0.00001 0.00006 0.00040 0.00045 -0.00040 D22 3.13675 -0.00001 0.00008 -0.00023 -0.00015 3.13660 D23 3.11082 -0.00001 -0.00047 0.00002 -0.00046 3.11036 D24 -0.03477 -0.00002 -0.00045 -0.00060 -0.00106 -0.03583 D25 -0.03236 -0.00001 0.00018 -0.00040 -0.00022 -0.03257 D26 3.09801 0.00000 0.00001 0.00036 0.00037 3.09838 D27 3.13889 0.00001 0.00071 -0.00003 0.00068 3.13957 D28 -0.01393 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-0.00086 0.00241 0.00155 -1.09084 D47 3.11821 0.00001 -0.00085 0.00236 0.00152 3.11973 D48 -1.11196 0.00003 0.00003 0.00054 0.00057 -1.11139 D49 3.08500 0.00002 0.00005 0.00048 0.00053 3.08553 D50 0.99123 0.00003 0.00006 0.00051 0.00057 0.99180 D51 1.09740 -0.00002 -0.00005 0.00038 0.00034 1.09774 D52 -0.98882 -0.00002 -0.00003 0.00033 0.00030 -0.98852 D53 -3.08259 -0.00002 -0.00002 0.00036 0.00034 -3.08225 D54 -3.11568 0.00000 -0.00007 0.00043 0.00036 -3.11531 D55 1.08129 0.00000 -0.00005 0.00037 0.00032 1.08161 D56 -1.01248 0.00000 -0.00004 0.00040 0.00036 -1.01212 D57 1.22863 0.00000 -0.00014 -0.00001 -0.00015 1.22848 D58 -0.89194 0.00001 -0.00008 0.00003 -0.00005 -0.89199 D59 -2.98147 0.00000 -0.00007 -0.00004 -0.00011 -2.98157 D60 -0.93379 -0.00001 -0.00014 0.00010 -0.00004 -0.93383 D61 -3.05436 0.00000 -0.00008 0.00014 0.00006 -3.05430 D62 1.13930 0.00000 -0.00007 0.00007 0.00000 1.13930 D63 -3.00413 -0.00001 -0.00010 0.00004 -0.00006 -3.00419 D64 1.15849 0.00000 -0.00004 0.00008 0.00004 1.15853 D65 -0.93104 -0.00001 -0.00003 0.00001 -0.00001 -0.93106 D66 -0.03600 0.00004 0.00035 0.00098 0.00133 -0.03467 D67 -2.98832 0.00002 0.00049 0.00045 0.00094 -2.98738 D68 3.09723 -0.00002 -0.00024 -0.00092 -0.00116 3.09607 D69 0.14491 -0.00004 -0.00010 -0.00146 -0.00156 0.14335 D70 0.02373 -0.00003 -0.00026 -0.00087 -0.00114 0.02260 D71 -3.11402 -0.00001 -0.00028 -0.00028 -0.00056 -3.11458 D72 2.94677 -0.00003 -0.00043 -0.00036 -0.00079 2.94598 D73 -0.19099 -0.00002 -0.00045 0.00024 -0.00021 -0.19120 D74 -1.29537 0.00001 -0.00017 0.00006 -0.00010 -1.29547 D75 0.78381 -0.00001 -0.00018 -0.00022 -0.00041 0.78340 D76 2.79894 0.00000 -0.00016 -0.00029 -0.00045 2.79849 D77 2.07716 0.00000 0.00001 -0.00052 -0.00051 2.07665 D78 -2.12684 -0.00001 -0.00001 -0.00081 -0.00082 -2.12766 D79 -0.11171 -0.00001 0.00001 -0.00087 -0.00086 -0.11257 D80 2.73664 0.00002 -0.00005 0.00236 0.00231 2.73895 D81 -0.38138 0.00003 0.00005 0.00228 0.00233 -0.37905 D82 -0.40962 0.00000 -0.00003 0.00164 0.00161 -0.40801 D83 2.75555 0.00001 0.00008 0.00155 0.00163 2.75718 D84 3.03099 -0.00001 0.00031 -0.00048 -0.00017 3.03082 D85 -1.07109 -0.00001 0.00032 -0.00035 -0.00003 -1.07112 D86 1.00164 -0.00001 0.00029 -0.00038 -0.00009 1.00155 D87 0.96461 0.00000 0.00033 -0.00021 0.00012 0.96474 D88 -3.13747 0.00000 0.00034 -0.00007 0.00026 -3.13721 D89 -1.06474 0.00000 0.00031 -0.00011 0.00020 -1.06453 D90 -1.09255 0.00001 0.00030 -0.00010 0.00020 -1.09235 D91 1.08855 0.00001 0.00030 0.00003 0.00034 1.08889 D92 -3.12190 0.00001 0.00028 0.00000 0.00028 -3.12162 D93 -0.99361 0.00001 -0.00005 0.00031 0.00026 -0.99335 D94 -3.08728 0.00001 -0.00005 0.00031 0.00025 -3.08703 D95 1.10961 0.00001 -0.00005 0.00030 0.00025 1.10986 D96 3.08145 -0.00001 -0.00004 0.00006 0.00002 3.08147 D97 0.98777 -0.00001 -0.00004 0.00006 0.00002 0.98779 D98 -1.09852 -0.00001 -0.00004 0.00005 0.00002 -1.09850 D99 1.01083 0.00000 -0.00003 0.00018 0.00015 1.01098 D100 -1.08285 0.00000 -0.00003 0.00017 0.00015 -1.08270 D101 3.11404 0.00000 -0.00002 0.00017 0.00014 3.11419 D102 -1.22826 0.00000 0.00009 -0.00044 -0.00035 -1.22861 D103 2.98199 0.00000 0.00007 -0.00040 -0.00033 2.98166 D104 0.89229 0.00000 0.00008 -0.00040 -0.00032 0.89196 D105 0.93345 0.00000 0.00010 -0.00029 -0.00019 0.93326 D106 -1.13948 0.00000 0.00009 -0.00026 -0.00017 -1.13966 D107 3.05400 0.00000 0.00009 -0.00025 -0.00016 3.05383 D108 3.00428 0.00000 0.00010 -0.00039 -0.00029 3.00399 D109 0.93134 0.00000 0.00009 -0.00036 -0.00027 0.93107 D110 -1.15836 0.00000 0.00009 -0.00035 -0.00026 -1.15863 D111 -3.13410 -0.00001 -0.00013 -0.00039 -0.00051 -3.13461 D112 -0.04086 0.00000 -0.00005 -0.00030 -0.00034 -0.04120 D113 -0.01426 -0.00001 -0.00022 -0.00031 -0.00053 -0.01480 D114 3.07898 -0.00001 -0.00015 -0.00022 -0.00036 3.07861 D115 -3.13978 0.00001 0.00009 0.00062 0.00071 -3.13907 D116 0.02086 0.00002 0.00018 0.00055 0.00073 0.02159 D117 -0.00261 0.00000 0.00017 -0.00020 -0.00003 -0.00264 D118 3.13026 0.00000 0.00009 0.00012 0.00021 3.13048 D119 -3.09622 0.00000 0.00009 -0.00029 -0.00021 -3.09643 D120 0.03665 0.00000 0.00002 0.00002 0.00004 0.03669 D121 -0.02291 -0.00002 -0.00009 -0.00068 -0.00077 -0.02368 D122 3.13960 -0.00001 -0.00005 -0.00022 -0.00027 3.13933 D123 0.01888 0.00001 -0.00002 0.00063 0.00060 0.01949 D124 -3.11398 0.00001 0.00005 0.00031 0.00036 -3.11362 D125 3.13744 0.00000 -0.00007 0.00012 0.00005 3.13749 D126 0.00458 0.00000 0.00001 -0.00020 -0.00019 0.00439 D127 3.13639 -0.00001 -0.00029 -0.00017 -0.00046 3.13593 D128 0.04218 0.00000 0.00014 -0.00043 -0.00028 0.04189 D129 0.01516 -0.00001 -0.00047 0.00011 -0.00035 0.01481 D130 -3.07905 0.00000 -0.00004 -0.00014 -0.00018 -3.07923 D131 3.13763 0.00001 -0.00002 0.00061 0.00059 3.13822 D132 -0.02177 0.00001 0.00014 0.00036 0.00050 -0.02127 D133 0.00222 0.00000 0.00065 -0.00069 -0.00004 0.00219 D134 -3.13089 0.00001 0.00012 -0.00022 -0.00010 -3.13099 D135 3.09686 -0.00001 0.00023 -0.00044 -0.00021 3.09665 D136 -0.03625 0.00000 -0.00029 0.00002 -0.00027 -0.03652 D137 -0.01922 0.00000 -0.00053 0.00095 0.00042 -0.01880 D138 -3.13719 0.00000 -0.00040 0.00034 -0.00006 -3.13724 D139 3.11388 0.00000 0.00000 0.00048 0.00048 3.11436 D140 -0.00409 0.00000 0.00013 -0.00012 0.00000 -0.00409 D141 0.02363 -0.00001 0.00023 -0.00075 -0.00053 0.02310 D142 -3.13941 -0.00001 0.00010 -0.00020 -0.00010 -3.13951 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008249 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-7.722018D-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 -1.707545 0.419130 -0.117373 2 6 0 -0.343434 0.618785 0.062467 3 6 0 0.342404 -0.620362 -0.070405 4 7 0 -1.891738 -0.946560 -0.364963 5 8 0 -0.551268 -2.843453 -0.617379 6 6 0 -3.078668 -1.668858 -0.828641 7 6 0 -3.613054 -2.722047 0.167266 8 1 0 -2.786940 -2.191842 -1.746452 9 1 0 -3.846033 -0.941099 -1.097215 10 6 0 -4.749648 -3.512322 -0.496892 11 1 0 -5.604127 -2.862549 -0.730191 12 1 0 -5.111126 -4.305937 0.166608 13 1 0 -4.420338 -3.982860 -1.430700 14 6 0 -4.056745 -2.136804 1.513976 15 1 0 -2.781175 -3.410448 0.352057 16 1 0 -4.976578 -1.544894 1.417400 17 1 0 -3.284036 -1.498334 1.955807 18 1 0 -4.269120 -2.941774 2.226945 19 6 0 0.634441 1.642394 0.370097 20 7 0 1.890660 0.944354 0.359267 21 6 0 1.706025 -0.421167 0.111165 22 8 0 0.549876 2.840708 0.614569 23 6 0 3.077228 1.662544 0.830859 24 6 0 3.612578 2.724613 -0.154870 25 1 0 2.785523 2.176649 1.753725 26 1 0 3.844274 0.931620 1.092016 27 6 0 4.748644 3.508717 0.517446 28 1 0 4.418153 3.972101 1.454405 29 1 0 5.111770 4.307308 -0.139147 30 1 0 5.602252 2.856471 0.747010 31 6 0 4.057780 2.150681 -1.505917 32 1 0 2.781009 3.414624 -0.334608 33 1 0 4.977626 1.558088 -1.412957 34 1 0 4.271097 2.961503 -2.211930 35 1 0 3.285493 1.515943 -1.953887 36 6 0 2.764880 -1.407368 0.066988 37 6 0 4.121883 -1.261915 -0.182088 38 16 0 2.385862 -3.107002 0.326190 39 6 0 4.037995 -3.557490 0.132647 40 6 0 4.841643 -2.481754 -0.146350 41 1 0 4.584443 -0.317046 -0.427237 42 1 0 5.908100 -2.556422 -0.327895 43 6 0 -2.765531 1.406189 -0.073769 44 6 0 -4.125141 1.261570 0.162194 45 6 0 -4.842540 2.482696 0.128992 46 1 0 -4.592398 0.316221 0.395832 47 6 0 -4.034644 3.559175 -0.134451 48 1 0 -5.910543 2.557576 0.301199 49 16 0 -2.381699 3.107576 -0.317196 50 1 0 -4.318102 4.600712 -0.212382 51 6 0 -0.635369 -1.644642 -0.376005 52 1 0 4.323742 -4.597986 0.216020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2018420 0.1201865 0.0786695 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 2963.4727702339 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000025 0.000044 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) = -1909.12396005 A.U. after 8 cycles NFock= 8 Conv=0.95D-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 0.000035379 0.000081930 -0.000092061 2 6 -0.000009874 -0.000057047 0.000025801 3 6 -0.000000891 -0.000035979 0.000077017 4 7 0.000016009 -0.000013555 0.000084486 5 8 0.000018885 -0.000057241 -0.000002170 6 6 -0.000041457 -0.000028059 -0.000065724 7 6 0.000017420 -0.000015731 0.000028359 8 1 0.000003032 0.000003917 0.000014684 9 1 -0.000000156 0.000022009 0.000026841 10 6 0.000002415 -0.000003698 -0.000002233 11 1 -0.000003746 -0.000004489 -0.000004338 12 1 -0.000002179 0.000000926 0.000002876 13 1 -0.000001496 -0.000003430 0.000006453 14 6 0.000029374 0.000014208 -0.000021155 15 1 0.000003586 0.000011868 -0.000015440 16 1 -0.000023323 0.000017569 -0.000014454 17 1 0.000016193 0.000005753 0.000007171 18 1 -0.000000885 -0.000004850 -0.000004999 19 6 -0.000018711 0.000028744 0.000127632 20 7 0.000027924 -0.000023845 -0.000076873 21 6 0.000032071 0.000001203 -0.000021809 22 8 0.000010059 -0.000020188 -0.000060572 23 6 -0.000008411 0.000019029 -0.000002681 24 6 -0.000001822 -0.000004568 -0.000007704 25 1 -0.000002651 0.000003349 -0.000001712 26 1 -0.000002005 -0.000001107 -0.000003102 27 6 -0.000000288 0.000001368 -0.000000932 28 1 -0.000001554 0.000001666 -0.000002568 29 1 -0.000000905 0.000000839 -0.000001944 30 1 0.000000511 0.000002583 -0.000000941 31 6 -0.000000447 0.000001197 0.000003565 32 1 -0.000000575 0.000000779 0.000002236 33 1 0.000000359 -0.000006438 0.000002885 34 1 -0.000002023 0.000001651 -0.000001305 35 1 -0.000002855 -0.000000581 -0.000002321 36 6 -0.000034622 0.000028077 -0.000031125 37 6 0.000012996 0.000000087 0.000016232 38 16 0.000006142 -0.000021829 0.000024157 39 6 -0.000016319 0.000000916 -0.000025834 40 6 0.000011336 0.000017739 0.000016965 41 1 0.000006122 0.000004033 -0.000000106 42 1 0.000001354 0.000003689 0.000003586 43 6 -0.000016898 -0.000037332 0.000012651 44 6 -0.000000112 -0.000014474 -0.000010676 45 6 -0.000032537 0.000017031 0.000013183 46 1 0.000009367 -0.000022710 0.000002871 47 6 -0.000006131 -0.000033514 -0.000030820 48 1 0.000011139 0.000004067 0.000009969 49 16 -0.000013003 0.000000244 0.000022006 50 1 0.000007221 0.000012954 0.000000517 51 6 -0.000033667 0.000101786 -0.000020070 52 1 0.000000649 -0.000000543 -0.000006473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127632 RMS 0.000026411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141866 RMS 0.000018778 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.79D-07 DEPred=-7.72D-07 R= 7.50D-01 Trust test= 7.50D-01 RLast= 1.03D-02 DXMaxT set to 2.31D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 -1 0 Eigenvalues --- 0.00101 0.00227 0.00235 0.00296 0.00298 Eigenvalues --- 0.00319 0.00324 0.00383 0.00949 0.01214 Eigenvalues --- 0.01332 0.01345 0.01441 0.01509 0.01587 Eigenvalues --- 0.01640 0.01717 0.01764 0.01803 0.01977 Eigenvalues --- 0.02018 0.02023 0.02055 0.02097 0.02114 Eigenvalues --- 0.02144 0.02249 0.02253 0.02799 0.02940 Eigenvalues --- 0.03293 0.03457 0.03663 0.04009 0.04285 Eigenvalues --- 0.04565 0.04576 0.05004 0.05022 0.05110 Eigenvalues --- 0.05219 0.05331 0.05392 0.05394 0.05403 Eigenvalues --- 0.05483 0.05484 0.05532 0.05538 0.06358 Eigenvalues --- 0.06893 0.09744 0.09765 0.13326 0.13465 Eigenvalues --- 0.14002 0.15726 0.15968 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16011 Eigenvalues --- 0.16032 0.16050 0.16059 0.17271 0.17359 Eigenvalues --- 0.17798 0.18011 0.19218 0.22024 0.22166 Eigenvalues --- 0.22313 0.22630 0.23482 0.23790 0.24325 Eigenvalues --- 0.24605 0.24838 0.24961 0.25017 0.25141 Eigenvalues --- 0.25309 0.25388 0.25693 0.27851 0.28363 Eigenvalues --- 0.28923 0.28945 0.28987 0.29069 0.29091 Eigenvalues --- 0.29764 0.32026 0.32277 0.33851 0.33860 Eigenvalues --- 0.33888 0.33990 0.34024 0.34092 0.34094 Eigenvalues --- 0.34105 0.34112 0.34121 0.34157 0.34164 Eigenvalues --- 0.34181 0.34190 0.34234 0.34356 0.34553 Eigenvalues --- 0.34810 0.35115 0.35352 0.35468 0.35525 Eigenvalues --- 0.35726 0.35753 0.35812 0.35912 0.36360 Eigenvalues --- 0.36715 0.37036 0.37877 0.38535 0.38921 Eigenvalues --- 0.40421 0.41412 0.41903 0.42123 0.43742 Eigenvalues --- 0.44938 0.45383 0.45497 0.45833 0.49210 Eigenvalues --- 0.49382 0.56015 0.77667 0.90539 0.93345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.97846714D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82756 0.32666 -0.13369 -0.13022 0.10970 Iteration 1 RMS(Cart)= 0.00145237 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62733 0.00001 0.00010 -0.00007 0.00003 2.62736 R2 2.64584 -0.00004 0.00005 0.00003 0.00008 2.64592 R3 2.73555 -0.00002 -0.00005 -0.00004 -0.00009 2.73547 R4 2.68814 0.00001 -0.00002 0.00001 -0.00001 2.68813 R5 2.73759 0.00001 -0.00002 0.00000 -0.00002 2.73758 R6 2.62673 0.00001 -0.00001 0.00008 0.00007 2.62680 R7 2.73755 -0.00001 -0.00001 -0.00001 -0.00003 2.73752 R8 2.76799 0.00001 -0.00007 -0.00006 -0.00012 2.76787 R9 2.71615 -0.00002 -0.00008 -0.00024 -0.00031 2.71584 R10 2.31635 0.00006 0.00002 0.00008 0.00010 2.31645 R11 2.91937 -0.00005 0.00004 -0.00008 -0.00004 2.91933 R12 2.07095 -0.00001 0.00000 0.00002 0.00002 2.07097 R13 2.06198 0.00001 0.00000 0.00001 0.00001 2.06199 R14 2.90151 0.00001 -0.00002 -0.00001 -0.00003 2.90148 R15 2.89874 -0.00002 0.00003 -0.00004 -0.00001 2.89874 R16 2.07015 -0.00001 0.00000 -0.00001 0.00000 2.07014 R17 2.07592 0.00000 0.00000 0.00001 0.00001 2.07593 R18 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 R19 2.07168 0.00000 0.00000 -0.00001 -0.00001 2.07168 R20 2.07507 0.00003 -0.00003 0.00006 0.00003 2.07510 R21 2.07004 0.00002 0.00000 0.00002 0.00002 2.07006 R22 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R23 2.71586 0.00002 0.00002 0.00011 0.00013 2.71599 R24 2.31665 -0.00003 0.00003 -0.00006 -0.00004 2.31661 R25 2.64581 -0.00002 -0.00005 -0.00002 -0.00007 2.64574 R26 2.76839 -0.00001 0.00001 -0.00002 -0.00001 2.76838 R27 2.73568 -0.00003 -0.00002 -0.00003 -0.00005 2.73563 R28 2.91915 -0.00001 -0.00002 0.00000 -0.00002 2.91913 R29 2.07102 0.00000 0.00000 -0.00001 -0.00001 2.07101 R30 2.06215 0.00000 0.00001 -0.00002 -0.00001 2.06214 R31 2.90150 0.00000 0.00000 0.00000 0.00000 2.90150 R32 2.89870 0.00000 0.00000 -0.00001 0.00000 2.89870 R33 2.07003 0.00000 0.00000 0.00001 0.00001 2.07004 R34 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 R35 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 R36 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 R37 2.07519 0.00001 0.00000 0.00000 0.00000 2.07520 R38 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R39 2.07009 0.00000 0.00000 0.00000 0.00000 2.07009 R40 2.62165 0.00001 0.00000 0.00006 0.00005 2.62171 R41 3.32699 0.00002 -0.00003 0.00012 0.00009 3.32708 R42 2.67738 -0.00001 0.00000 -0.00004 -0.00004 2.67733 R43 2.04129 0.00000 0.00002 -0.00003 -0.00001 2.04127 R44 3.25666 0.00000 0.00000 -0.00004 -0.00004 3.25662 R45 2.59168 0.00001 0.00001 0.00001 0.00002 2.59170 R46 2.04513 0.00000 0.00000 0.00000 0.00000 2.04513 R47 2.04917 0.00000 0.00000 0.00000 0.00000 2.04916 R48 2.62198 0.00001 -0.00001 -0.00009 -0.00010 2.62188 R49 3.32790 -0.00001 0.00025 0.00005 0.00030 3.32820 R50 2.67709 0.00002 0.00000 0.00009 0.00009 2.67718 R51 2.04108 0.00002 -0.00002 0.00005 0.00002 2.04110 R52 2.59169 0.00000 -0.00003 -0.00002 -0.00006 2.59163 R53 2.04919 -0.00001 0.00000 -0.00002 -0.00001 2.04918 R54 3.25646 0.00000 0.00002 0.00000 0.00001 3.25647 R55 2.04512 0.00001 0.00001 0.00001 0.00002 2.04514 A1 1.86714 -0.00001 -0.00006 0.00000 -0.00007 1.86707 A2 2.23352 0.00014 -0.00014 0.00021 0.00007 2.23359 A3 2.18251 -0.00014 0.00020 -0.00020 0.00000 2.18251 A4 1.91332 0.00000 0.00000 0.00000 0.00000 1.91333 A5 2.48360 0.00001 0.00004 -0.00002 0.00003 2.48364 A6 1.88588 -0.00001 -0.00003 0.00002 -0.00001 1.88587 A7 1.91341 0.00000 0.00002 0.00001 0.00003 1.91344 A8 1.88621 -0.00001 0.00001 -0.00006 -0.00005 1.88616 A9 2.48328 0.00001 -0.00005 0.00004 0.00000 2.48328 A10 2.26995 -0.00007 0.00017 -0.00038 -0.00021 2.26974 A11 1.93917 0.00002 0.00003 -0.00001 0.00003 1.93920 A12 2.05599 0.00005 -0.00010 0.00014 0.00004 2.05603 A13 1.99589 -0.00005 0.00005 -0.00025 -0.00020 1.99569 A14 1.85952 0.00002 -0.00005 0.00020 0.00015 1.85967 A15 1.89536 0.00000 0.00013 -0.00010 0.00003 1.89539 A16 1.88246 0.00003 -0.00005 0.00016 0.00012 1.88257 A17 1.94992 0.00000 -0.00001 -0.00009 -0.00011 1.94981 A18 1.87481 0.00000 -0.00009 0.00013 0.00004 1.87486 A19 1.90509 0.00003 0.00002 0.00010 0.00012 1.90520 A20 1.98878 -0.00006 0.00001 -0.00033 -0.00033 1.98846 A21 1.84884 0.00001 0.00000 0.00006 0.00006 1.84889 A22 1.94123 0.00002 -0.00001 0.00004 0.00003 1.94126 A23 1.88774 -0.00001 -0.00003 0.00006 0.00003 1.88776 A24 1.88736 0.00002 0.00001 0.00009 0.00011 1.88747 A25 1.94252 0.00001 0.00003 0.00005 0.00008 1.94260 A26 1.93376 0.00000 -0.00001 0.00001 0.00000 1.93376 A27 1.94658 0.00000 -0.00001 -0.00002 -0.00003 1.94655 A28 1.87589 0.00000 -0.00001 -0.00001 -0.00002 1.87587 A29 1.88245 0.00000 0.00000 -0.00002 -0.00002 1.88242 A30 1.87969 0.00000 0.00001 -0.00001 -0.00001 1.87968 A31 1.95060 -0.00002 -0.00003 -0.00014 -0.00016 1.95044 A32 1.95244 0.00000 0.00002 -0.00002 0.00000 1.95244 A33 1.92508 -0.00001 0.00002 0.00004 0.00006 1.92514 A34 1.88829 0.00001 -0.00002 0.00006 0.00005 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A91 2.16094 0.00000 0.00006 0.00002 0.00008 2.16102 A92 1.96029 0.00001 0.00004 -0.00001 0.00003 1.96032 A93 2.23311 0.00001 -0.00006 0.00000 -0.00007 2.23304 A94 2.08956 -0.00002 0.00002 0.00001 0.00003 2.08959 A95 1.60026 0.00000 -0.00002 0.00000 -0.00002 1.60024 A96 1.81827 0.00000 0.00002 0.00007 0.00009 1.81836 A97 2.32780 -0.00002 -0.00004 -0.00006 -0.00011 2.32769 A98 2.13707 0.00001 0.00002 -0.00001 0.00001 2.13708 D1 -0.00011 0.00000 0.00025 0.00007 0.00032 0.00021 D2 -3.10633 -0.00001 -0.00088 0.00002 -0.00086 -3.10719 D3 -3.13535 -0.00001 0.00021 -0.00037 -0.00016 -3.13551 D4 0.04161 -0.00002 -0.00091 -0.00042 -0.00134 0.04028 D5 -2.95174 0.00000 -0.00073 0.00131 0.00059 -2.95115 D6 -0.02163 0.00000 -0.00016 -0.00004 -0.00020 -0.02183 D7 0.18374 0.00002 -0.00069 0.00174 0.00104 0.18478 D8 3.11385 0.00002 -0.00013 0.00038 0.00026 3.11411 D9 -2.75332 0.00001 -0.00103 0.00192 0.00089 -2.75243 D10 0.36610 0.00001 -0.00111 0.00182 0.00071 0.36681 D11 0.39569 -0.00001 -0.00107 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-0.00093 -2.06647 D30 2.13980 0.00001 0.00101 -0.00207 -0.00105 2.13875 D31 0.12515 -0.00001 0.00107 -0.00226 -0.00119 0.12396 D32 1.29927 0.00003 0.00033 -0.00043 -0.00009 1.29918 D33 -0.77857 0.00001 0.00040 -0.00062 -0.00022 -0.77878 D34 -2.79322 0.00000 0.00046 -0.00082 -0.00035 -2.79357 D35 0.03364 0.00000 0.00001 0.00000 0.00001 0.03365 D36 -3.09878 0.00001 0.00003 0.00026 0.00030 -3.09849 D37 2.99260 -0.00002 0.00053 -0.00124 -0.00070 2.99190 D38 -0.13983 -0.00001 0.00055 -0.00097 -0.00042 -0.14024 D39 -3.03059 -0.00001 0.00022 0.00040 0.00062 -3.02997 D40 1.07091 -0.00002 0.00021 0.00052 0.00072 1.07163 D41 -1.00170 -0.00001 0.00019 0.00055 0.00074 -1.00096 D42 -0.96573 0.00000 0.00015 0.00061 0.00076 -0.96497 D43 3.13577 -0.00001 0.00014 0.00073 0.00087 3.13663 D44 1.06316 0.00000 0.00012 0.00076 0.00088 1.06404 D45 1.09084 0.00002 0.00001 0.00081 0.00082 1.09167 D46 -1.09084 0.00002 0.00000 0.00093 0.00093 -1.08992 D47 3.11973 0.00002 -0.00002 0.00096 0.00094 3.12068 D48 -1.11139 0.00002 0.00012 0.00078 0.00091 -1.11049 D49 3.08553 0.00002 0.00012 0.00076 0.00088 3.08641 D50 0.99180 0.00002 0.00013 0.00078 0.00091 0.99272 D51 1.09774 -0.00002 0.00014 0.00045 0.00060 1.09834 D52 -0.98852 -0.00002 0.00014 0.00043 0.00057 -0.98795 D53 -3.08225 -0.00002 0.00015 0.00045 0.00060 -3.08165 D54 -3.11531 0.00001 0.00014 0.00063 0.00076 -3.11455 D55 1.08161 0.00001 0.00013 0.00060 0.00074 1.08235 D56 -1.01212 0.00001 0.00015 0.00062 0.00077 -1.01135 D57 1.22848 0.00000 -0.00025 0.00001 -0.00024 1.22824 D58 -0.89199 0.00000 -0.00022 0.00004 -0.00018 -0.89217 D59 -2.98157 0.00000 -0.00022 -0.00002 -0.00024 -2.98182 D60 -0.93383 0.00000 -0.00027 0.00010 -0.00017 -0.93401 D61 -3.05430 0.00000 -0.00024 0.00013 -0.00012 -3.05442 D62 1.13930 0.00000 -0.00024 0.00007 -0.00018 1.13912 D63 -3.00419 -0.00001 -0.00024 -0.00005 -0.00029 -3.00448 D64 1.15853 -0.00001 -0.00021 -0.00002 -0.00024 1.15829 D65 -0.93106 -0.00001 -0.00021 -0.00009 -0.00030 -0.93135 D66 -0.03467 -0.00002 -0.00028 -0.00002 -0.00030 -0.03497 D67 -2.98738 -0.00002 0.00015 -0.00054 -0.00040 -2.98777 D68 3.09607 0.00002 0.00019 0.00037 0.00057 3.09663 D69 0.14335 0.00003 0.00062 -0.00015 0.00047 0.14382 D70 0.02260 0.00001 0.00021 -0.00008 0.00013 0.02272 D71 -3.11458 0.00000 -0.00006 -0.00003 -0.00009 -3.11467 D72 2.94598 0.00001 -0.00027 0.00045 0.00018 2.94616 D73 -0.19120 0.00000 -0.00053 0.00050 -0.00003 -0.19123 D74 -1.29547 -0.00002 -0.00036 -0.00048 -0.00084 -1.29631 D75 0.78340 -0.00001 -0.00026 -0.00059 -0.00085 0.78256 D76 2.79849 -0.00001 -0.00025 -0.00059 -0.00084 2.79766 D77 2.07665 -0.00001 0.00015 -0.00107 -0.00092 2.07572 D78 -2.12766 -0.00001 0.00025 -0.00119 -0.00093 -2.12859 D79 -0.11257 0.00000 0.00026 -0.00118 -0.00092 -0.11349 D80 2.73895 0.00002 -0.00035 0.00216 0.00181 2.74076 D81 -0.37905 0.00001 -0.00045 0.00197 0.00152 -0.37753 D82 -0.40801 0.00003 -0.00003 0.00210 0.00207 -0.40594 D83 2.75718 0.00002 -0.00013 0.00191 0.00178 2.75896 D84 3.03082 0.00001 0.00002 0.00018 0.00021 3.03103 D85 -1.07112 0.00001 -0.00002 0.00023 0.00022 -1.07091 D86 1.00155 0.00001 0.00000 0.00022 0.00022 1.00176 D87 0.96474 0.00000 -0.00007 0.00030 0.00023 0.96497 D88 -3.13721 0.00000 -0.00012 0.00035 0.00024 -3.13697 D89 -1.06453 0.00000 -0.00010 0.00034 0.00024 -1.06430 D90 -1.09235 0.00000 -0.00010 0.00031 0.00021 -1.09214 D91 1.08889 0.00000 -0.00014 0.00036 0.00022 1.08911 D92 -3.12162 0.00000 -0.00013 0.00035 0.00022 -3.12140 D93 -0.99335 -0.00001 0.00000 0.00000 0.00000 -0.99335 D94 -3.08703 -0.00001 0.00000 0.00000 0.00000 -3.08702 D95 1.10986 -0.00001 0.00000 0.00000 0.00001 1.10987 D96 3.08147 0.00000 0.00006 -0.00007 0.00000 3.08147 D97 0.98779 0.00001 0.00006 -0.00007 0.00000 0.98779 D98 -1.09850 0.00001 0.00006 -0.00007 0.00000 -1.09850 D99 1.01098 0.00000 0.00004 -0.00005 0.00000 1.01097 D100 -1.08270 0.00000 0.00004 -0.00005 0.00000 -1.08271 D101 3.11419 0.00000 0.00004 -0.00004 0.00000 3.11419 D102 -1.22861 0.00000 0.00015 0.00003 0.00017 -1.22844 D103 2.98166 0.00000 0.00014 0.00001 0.00015 2.98181 D104 0.89196 0.00000 0.00014 0.00001 0.00015 0.89211 D105 0.93326 0.00000 0.00011 0.00008 0.00019 0.93345 D106 -1.13966 0.00000 0.00010 0.00007 0.00016 -1.13949 D107 3.05383 0.00000 0.00010 0.00007 0.00016 3.05400 D108 3.00399 0.00000 0.00013 0.00006 0.00018 3.00417 D109 0.93107 0.00000 0.00012 0.00004 0.00016 0.93122 D110 -1.15863 0.00000 0.00011 0.00004 0.00016 -1.15847 D111 -3.13461 0.00000 0.00010 -0.00024 -0.00015 -3.13476 D112 -0.04120 0.00000 -0.00003 -0.00012 -0.00014 -0.04134 D113 -0.01480 0.00001 0.00019 -0.00007 0.00012 -0.01468 D114 3.07861 0.00001 0.00007 0.00006 0.00013 3.07874 D115 -3.13907 -0.00001 -0.00016 0.00012 -0.00004 -3.13911 D116 0.02159 -0.00002 -0.00024 -0.00003 -0.00027 0.02132 D117 -0.00264 0.00001 -0.00002 0.00017 0.00015 -0.00249 D118 3.13048 0.00000 -0.00009 0.00008 -0.00001 3.13047 D119 -3.09643 0.00001 0.00010 0.00004 0.00014 -3.09628 D120 0.03669 0.00000 0.00004 -0.00005 -0.00002 0.03667 D121 -0.02368 0.00002 0.00023 0.00013 0.00036 -0.02332 D122 3.13933 0.00001 0.00012 0.00008 0.00020 3.13953 D123 0.01949 -0.00002 -0.00017 -0.00020 -0.00036 0.01912 D124 -3.11362 -0.00001 -0.00010 -0.00010 -0.00020 -3.11382 D125 3.13749 -0.00001 -0.00005 -0.00014 -0.00018 3.13731 D126 0.00439 0.00000 0.00002 -0.00004 -0.00002 0.00437 D127 3.13593 0.00000 0.00015 -0.00045 -0.00030 3.13563 D128 0.04189 0.00000 -0.00002 -0.00001 -0.00003 0.04186 D129 0.01481 0.00000 0.00021 -0.00035 -0.00014 0.01467 D130 -3.07923 0.00000 0.00005 0.00008 0.00013 -3.07910 D131 3.13822 0.00000 -0.00019 0.00020 0.00000 3.13822 D132 -0.02127 -0.00001 -0.00025 0.00011 -0.00014 -0.02141 D133 0.00219 0.00001 -0.00004 0.00049 0.00044 0.00263 D134 -3.13099 0.00001 -0.00021 0.00037 0.00016 -3.13083 D135 3.09665 0.00000 0.00013 0.00005 0.00017 3.09682 D136 -0.03652 0.00000 -0.00004 -0.00007 -0.00011 -0.03663 D137 -0.01880 -0.00001 -0.00016 -0.00039 -0.00054 -0.01934 D138 -3.13724 0.00000 -0.00009 -0.00003 -0.00012 -3.13737 D139 3.11436 -0.00001 0.00001 -0.00027 -0.00026 3.11410 D140 -0.00409 0.00000 0.00008 0.00008 0.00016 -0.00392 D141 0.02310 0.00001 0.00024 0.00016 0.00039 0.02350 D142 -3.13951 0.00000 0.00017 -0.00016 0.00001 -3.13950 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006478 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-3.720910D-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 -1.707562 0.419165 -0.116652 2 6 0 -0.343534 0.618801 0.063961 3 6 0 0.342369 -0.620332 -0.068624 4 7 0 -1.891585 -0.946629 -0.364033 5 8 0 -0.551055 -2.843448 -0.615808 6 6 0 -3.078130 -1.668679 -0.828876 7 6 0 -3.612965 -2.722281 0.166319 8 1 0 -2.785937 -2.191164 -1.746835 9 1 0 -3.845435 -0.940821 -1.097379 10 6 0 -4.748525 -3.513098 -0.498928 11 1 0 -5.602823 -2.863653 -0.733813 12 1 0 -5.110780 -4.306392 0.164534 13 1 0 -4.417834 -3.984125 -1.431997 14 6 0 -4.058278 -2.137003 1.512476 15 1 0 -2.780928 -3.410260 0.351949 16 1 0 -4.978161 -1.545346 1.414645 17 1 0 -3.286220 -1.498254 1.955071 18 1 0 -4.271269 -2.941906 2.225335 19 6 0 0.634308 1.642547 0.371191 20 7 0 1.890666 0.944618 0.359936 21 6 0 1.706082 -0.420967 0.112356 22 8 0 0.549862 2.841032 0.614772 23 6 0 3.077273 1.663321 0.830630 24 6 0 3.612494 2.724282 -0.156340 25 1 0 2.785642 2.178440 1.752948 26 1 0 3.844354 0.932702 1.092522 27 6 0 4.748828 3.508961 0.514855 28 1 0 4.418638 3.973369 1.451413 29 1 0 5.111874 4.306821 -0.142670 30 1 0 5.602428 2.856868 0.744884 31 6 0 4.057268 2.148883 -1.506902 32 1 0 2.780958 3.414209 -0.336578 33 1 0 4.976967 1.556123 -1.413544 34 1 0 4.270644 2.958957 -2.213757 35 1 0 3.284722 1.513898 -1.954074 36 6 0 2.764996 -1.407048 0.067836 37 6 0 4.122219 -1.261206 -0.179971 38 16 0 2.385999 -3.107035 0.325085 39 6 0 4.038274 -3.557126 0.132024 40 6 0 4.842082 -2.480979 -0.144962 41 1 0 4.584948 -0.316064 -0.423717 42 1 0 5.908694 -2.555323 -0.325720 43 6 0 -2.765624 1.406091 -0.073400 44 6 0 -4.125151 1.261434 0.162704 45 6 0 -4.842722 2.482513 0.129425 46 1 0 -4.592223 0.316078 0.396743 47 6 0 -4.035081 3.558960 -0.134775 48 1 0 -5.910689 2.557231 0.301882 49 16 0 -2.382035 3.107626 -0.317321 50 1 0 -4.318771 4.600421 -0.213018 51 6 0 -0.635336 -1.644599 -0.374413 52 1 0 4.324048 -4.597704 0.214308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2018563 0.1201837 0.0786679 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 2963.4946024790 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000012 -0.000025 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) = -1909.12396056 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 0.000085085 0.000052811 -0.000041390 2 6 -0.000025170 -0.000055611 0.000024450 3 6 -0.000000441 -0.000033617 0.000070766 4 7 -0.000020141 0.000068788 0.000073700 5 8 0.000018869 -0.000024248 0.000012767 6 6 -0.000076379 -0.000068692 -0.000069315 7 6 0.000011462 -0.000001891 0.000037179 8 1 0.000006588 0.000006226 0.000017454 9 1 0.000004741 0.000022048 0.000022933 10 6 -0.000001156 -0.000007704 -0.000006293 11 1 -0.000001302 -0.000001285 0.000000109 12 1 0.000000197 -0.000000483 0.000002085 13 1 -0.000000977 -0.000002375 0.000004054 14 6 0.000022087 0.000003818 -0.000019131 15 1 -0.000001888 0.000011412 -0.000014245 16 1 -0.000018020 0.000009044 -0.000001127 17 1 0.000008575 0.000001299 0.000004653 18 1 -0.000002780 -0.000003686 -0.000003069 19 6 0.000020423 0.000032451 0.000012088 20 7 -0.000009314 0.000012993 -0.000017253 21 6 0.000025642 -0.000019479 -0.000021555 22 8 -0.000002639 -0.000019642 -0.000019447 23 6 -0.000001422 0.000002686 -0.000000317 24 6 0.000000300 0.000000382 -0.000010466 25 1 -0.000004146 0.000001487 -0.000003933 26 1 -0.000006028 0.000009816 0.000004994 27 6 -0.000000560 0.000004446 -0.000000142 28 1 -0.000001668 0.000001012 -0.000002156 29 1 -0.000000575 0.000001146 -0.000001925 30 1 -0.000000074 0.000002066 -0.000001548 31 6 -0.000001175 0.000003770 0.000002488 32 1 -0.000001850 0.000000945 0.000000722 33 1 -0.000001482 0.000001037 -0.000002233 34 1 -0.000001552 0.000000714 -0.000001608 35 1 -0.000000156 0.000000553 -0.000002433 36 6 -0.000023385 0.000031784 -0.000010700 37 6 0.000014324 -0.000002389 0.000012390 38 16 -0.000003516 -0.000017392 -0.000004269 39 6 -0.000001517 0.000002936 0.000000343 40 6 0.000001268 0.000006324 -0.000002247 41 1 0.000003759 -0.000012462 0.000001993 42 1 0.000000819 0.000002476 0.000000185 43 6 -0.000003913 0.000050010 -0.000006289 44 6 -0.000037074 -0.000009510 0.000023397 45 6 -0.000027921 -0.000036903 -0.000025480 46 1 0.000009076 -0.000011966 -0.000002240 47 6 0.000000241 -0.000010166 0.000007617 48 1 0.000005944 0.000009559 0.000004833 49 16 -0.000011744 -0.000056919 0.000005325 50 1 0.000014643 0.000009034 0.000001995 51 6 0.000034697 0.000032528 -0.000056916 52 1 0.000001223 0.000000822 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085085 RMS 0.000022447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121084 RMS 0.000015575 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.01D-07 DEPred=-3.72D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.25D-03 DXMaxT set to 2.31D-01 ITU= 0 0 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 -1 0 Eigenvalues --- 0.00104 0.00226 0.00236 0.00287 0.00297 Eigenvalues --- 0.00314 0.00324 0.00391 0.00604 0.01211 Eigenvalues --- 0.01328 0.01336 0.01441 0.01503 0.01588 Eigenvalues --- 0.01645 0.01719 0.01763 0.01795 0.01976 Eigenvalues --- 0.01992 0.02022 0.02083 0.02097 0.02115 Eigenvalues --- 0.02169 0.02249 0.02259 0.02806 0.03024 Eigenvalues --- 0.03341 0.03499 0.03769 0.04155 0.04444 Eigenvalues --- 0.04564 0.04571 0.05004 0.05016 0.05109 Eigenvalues --- 0.05156 0.05334 0.05377 0.05393 0.05395 Eigenvalues --- 0.05484 0.05484 0.05532 0.05539 0.06344 Eigenvalues --- 0.06898 0.09744 0.09798 0.13323 0.13487 Eigenvalues --- 0.14040 0.15872 0.15970 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16034 0.16046 0.16138 0.17314 0.17359 Eigenvalues --- 0.17798 0.18110 0.19309 0.22068 0.22160 Eigenvalues --- 0.22312 0.23116 0.23633 0.23808 0.24358 Eigenvalues --- 0.24604 0.24825 0.24960 0.25027 0.25111 Eigenvalues --- 0.25157 0.25417 0.25852 0.28360 0.28809 Eigenvalues --- 0.28924 0.28945 0.29068 0.29087 0.29422 Eigenvalues --- 0.29654 0.32044 0.32277 0.33851 0.33869 Eigenvalues --- 0.33887 0.34005 0.34041 0.34091 0.34093 Eigenvalues --- 0.34105 0.34110 0.34121 0.34158 0.34164 Eigenvalues --- 0.34183 0.34190 0.34241 0.34397 0.34639 Eigenvalues --- 0.34833 0.35016 0.35429 0.35468 0.35537 Eigenvalues --- 0.35728 0.35791 0.35871 0.36319 0.36590 Eigenvalues --- 0.36964 0.37658 0.38310 0.38709 0.39864 Eigenvalues --- 0.40674 0.41455 0.41875 0.42184 0.43627 Eigenvalues --- 0.44982 0.45416 0.45511 0.46116 0.49238 Eigenvalues --- 0.49661 0.59381 0.74027 0.90237 0.92758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.14538576D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53194 -0.38317 -0.18833 -0.01410 0.05366 Iteration 1 RMS(Cart)= 0.00228832 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62736 -0.00002 0.00005 -0.00012 -0.00007 2.62729 R2 2.64592 -0.00004 0.00007 0.00001 0.00008 2.64600 R3 2.73547 0.00000 -0.00009 0.00004 -0.00004 2.73542 R4 2.68813 0.00001 -0.00003 0.00000 -0.00003 2.68810 R5 2.73758 0.00001 -0.00002 0.00001 -0.00001 2.73756 R6 2.62680 0.00001 0.00003 0.00008 0.00012 2.62691 R7 2.73752 -0.00001 -0.00003 -0.00001 -0.00004 2.73748 R8 2.76787 0.00007 -0.00005 0.00017 0.00013 2.76799 R9 2.71584 0.00005 -0.00019 0.00002 -0.00017 2.71567 R10 2.31645 0.00002 0.00007 0.00006 0.00013 2.31657 R11 2.91933 -0.00002 -0.00001 -0.00001 -0.00002 2.91931 R12 2.07097 -0.00002 0.00000 0.00000 0.00000 2.07097 R13 2.06199 0.00001 0.00000 0.00001 0.00002 2.06201 R14 2.90148 0.00001 -0.00002 0.00000 -0.00001 2.90147 R15 2.89874 -0.00002 -0.00001 -0.00001 -0.00002 2.89872 R16 2.07014 -0.00001 0.00000 -0.00005 -0.00005 2.07009 R17 2.07593 0.00000 0.00001 0.00001 0.00001 2.07594 R18 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 R19 2.07168 0.00000 -0.00001 0.00000 -0.00001 2.07167 R20 2.07510 0.00002 0.00002 0.00004 0.00006 2.07516 R21 2.07006 0.00001 0.00001 0.00001 0.00003 2.07009 R22 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R23 2.71599 -0.00001 0.00008 0.00004 0.00011 2.71611 R24 2.31661 -0.00002 -0.00001 -0.00006 -0.00007 2.31655 R25 2.64574 0.00003 -0.00003 0.00005 0.00001 2.64576 R26 2.76838 0.00000 0.00001 -0.00004 -0.00003 2.76836 R27 2.73563 -0.00001 -0.00004 -0.00002 -0.00006 2.73557 R28 2.91913 0.00001 -0.00001 0.00003 0.00002 2.91915 R29 2.07101 0.00000 0.00000 -0.00002 -0.00002 2.07099 R30 2.06214 -0.00001 0.00000 -0.00004 -0.00004 2.06210 R31 2.90150 0.00000 0.00000 0.00001 0.00001 2.90151 R32 2.89870 0.00000 0.00000 0.00000 0.00000 2.89870 R33 2.07004 0.00000 0.00000 0.00001 0.00001 2.07005 R34 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 R35 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 R36 2.07592 0.00000 0.00000 0.00000 0.00000 2.07593 R37 2.07520 0.00000 0.00000 -0.00001 -0.00001 2.07519 R38 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R39 2.07009 0.00000 0.00000 0.00000 0.00000 2.07009 R40 2.62171 0.00001 0.00003 0.00007 0.00010 2.62180 R41 3.32708 0.00002 0.00003 0.00016 0.00019 3.32727 R42 2.67733 0.00000 -0.00002 -0.00003 -0.00006 2.67727 R43 2.04127 -0.00001 -0.00001 -0.00004 -0.00005 2.04122 R44 3.25662 0.00000 -0.00003 -0.00003 -0.00006 3.25656 R45 2.59170 0.00000 0.00001 0.00000 0.00001 2.59171 R46 2.04513 0.00000 0.00000 0.00000 0.00001 2.04514 R47 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R48 2.62188 0.00003 -0.00004 -0.00001 -0.00005 2.62183 R49 3.32820 -0.00007 0.00025 -0.00025 0.00000 3.32820 R50 2.67718 -0.00001 0.00004 0.00004 0.00008 2.67726 R51 2.04110 0.00000 -0.00001 0.00002 0.00001 2.04111 R52 2.59163 0.00002 -0.00004 0.00002 -0.00002 2.59160 R53 2.04918 -0.00001 -0.00001 -0.00001 -0.00002 2.04916 R54 3.25647 0.00000 0.00001 0.00002 0.00002 3.25649 R55 2.04514 0.00001 0.00002 0.00000 0.00002 2.04516 A1 1.86707 0.00001 -0.00007 0.00006 0.00000 1.86707 A2 2.23359 0.00011 0.00003 0.00017 0.00020 2.23379 A3 2.18251 -0.00012 0.00004 -0.00023 -0.00019 2.18231 A4 1.91333 0.00001 0.00002 0.00003 0.00005 1.91338 A5 2.48364 -0.00001 0.00001 -0.00007 -0.00006 2.48358 A6 1.88587 0.00000 -0.00001 0.00004 0.00003 1.88590 A7 1.91344 0.00000 0.00003 0.00001 0.00004 1.91348 A8 1.88616 -0.00001 -0.00005 -0.00006 -0.00011 1.88605 A9 2.48328 0.00000 -0.00001 0.00005 0.00005 2.48333 A10 2.26974 -0.00005 -0.00003 -0.00038 -0.00041 2.26933 A11 1.93920 -0.00001 0.00001 -0.00010 -0.00009 1.93911 A12 2.05603 0.00005 -0.00008 0.00025 0.00017 2.05620 A13 1.99569 -0.00001 -0.00015 0.00001 -0.00014 1.99556 A14 1.85967 0.00000 0.00005 0.00020 0.00025 1.85992 A15 1.89539 -0.00001 0.00005 -0.00028 -0.00023 1.89516 A16 1.88257 0.00001 0.00006 0.00012 0.00018 1.88276 A17 1.94981 0.00000 -0.00003 -0.00014 -0.00018 1.94963 A18 1.87486 0.00001 0.00003 0.00012 0.00015 1.87501 A19 1.90520 0.00001 0.00008 0.00000 0.00008 1.90528 A20 1.98846 -0.00002 -0.00019 -0.00009 -0.00028 1.98818 A21 1.84889 0.00000 0.00000 0.00001 0.00000 1.84890 A22 1.94126 0.00001 0.00002 -0.00002 0.00000 1.94126 A23 1.88776 0.00000 0.00002 0.00003 0.00005 1.88781 A24 1.88747 0.00001 0.00008 0.00008 0.00016 1.88764 A25 1.94260 0.00000 0.00007 -0.00001 0.00006 1.94267 A26 1.93376 0.00000 0.00000 -0.00001 -0.00001 1.93375 A27 1.94655 0.00000 -0.00003 0.00001 -0.00001 1.94653 A28 1.87587 0.00000 -0.00002 -0.00001 -0.00002 1.87585 A29 1.88242 0.00000 -0.00003 0.00002 -0.00001 1.88241 A30 1.87968 0.00000 0.00000 0.00000 -0.00001 1.87968 A31 1.95044 0.00000 -0.00010 -0.00004 -0.00013 1.95030 A32 1.95244 0.00000 0.00001 0.00000 0.00000 1.95245 A33 1.92514 -0.00001 0.00001 0.00002 0.00004 1.92517 A34 1.88834 0.00000 0.00002 0.00008 0.00010 1.88844 A35 1.86589 0.00000 0.00003 -0.00005 -0.00002 1.86587 A36 1.87799 0.00000 0.00003 -0.00001 0.00002 1.87800 A37 1.81854 0.00000 0.00001 -0.00004 -0.00003 1.81851 A38 2.32749 -0.00001 0.00003 0.00003 0.00006 2.32755 A39 2.13710 0.00000 -0.00003 0.00001 -0.00002 2.13708 A40 1.93883 0.00000 -0.00001 0.00005 0.00005 1.93888 A41 2.05703 -0.00003 -0.00009 -0.00024 -0.00033 2.05670 A42 2.26805 0.00003 0.00008 0.00031 0.00039 2.26844 A43 1.86738 -0.00001 -0.00002 -0.00006 -0.00007 1.86731 A44 2.23436 -0.00003 -0.00003 -0.00013 -0.00016 2.23420 A45 2.18144 0.00004 0.00004 0.00019 0.00023 2.18167 A46 1.99579 0.00000 0.00000 -0.00004 -0.00004 1.99575 A47 1.86028 0.00000 0.00000 -0.00014 -0.00014 1.86013 A48 1.89444 0.00000 0.00001 0.00014 0.00015 1.89459 A49 1.88292 0.00000 -0.00001 -0.00003 -0.00004 1.88288 A50 1.94941 0.00000 0.00000 0.00009 0.00009 1.94950 A51 1.87526 0.00000 0.00000 -0.00004 -0.00004 1.87522 A52 1.90512 0.00000 0.00000 0.00001 0.00001 1.90513 A53 1.98818 0.00000 0.00002 0.00004 0.00006 1.98824 A54 1.84907 0.00000 0.00000 -0.00005 -0.00005 1.84902 A55 1.94121 0.00000 0.00000 0.00002 0.00001 1.94122 A56 1.88794 0.00000 0.00000 -0.00003 -0.00003 1.88791 A57 1.88757 0.00000 0.00000 0.00000 -0.00001 1.88756 A58 1.94662 0.00000 0.00000 0.00000 0.00000 1.94662 A59 1.93371 0.00000 0.00000 0.00001 0.00001 1.93372 A60 1.94255 0.00000 0.00001 0.00000 0.00001 1.94256 A61 1.87965 0.00000 0.00000 0.00001 0.00000 1.87965 A62 1.88243 0.00000 -0.00001 0.00000 -0.00001 1.88242 A63 1.87593 0.00000 0.00000 -0.00001 -0.00002 1.87592 A64 1.95031 0.00000 0.00000 0.00004 0.00004 1.95035 A65 1.92518 0.00000 -0.00001 -0.00002 -0.00003 1.92515 A66 1.95235 0.00000 0.00000 0.00001 0.00001 1.95237 A67 1.86578 0.00000 0.00001 0.00001 0.00002 1.86579 A68 1.88857 0.00000 -0.00001 -0.00004 -0.00004 1.88853 A69 1.87805 0.00000 0.00001 -0.00001 0.00000 1.87805 A70 2.27770 0.00003 0.00000 0.00016 0.00016 2.27786 A71 2.08950 -0.00002 0.00002 -0.00007 -0.00005 2.08945 A72 1.91579 -0.00001 -0.00002 -0.00009 -0.00010 1.91569 A73 1.98466 0.00000 0.00001 0.00005 0.00007 1.98472 A74 2.15479 0.00001 0.00003 0.00011 0.00013 2.15492 A75 2.14269 -0.00001 -0.00004 -0.00016 -0.00020 2.14249 A76 1.60022 0.00000 0.00000 0.00000 0.00000 1.60023 A77 1.96018 0.00000 0.00002 0.00003 0.00005 1.96023 A78 2.08952 0.00000 -0.00001 -0.00002 -0.00003 2.08949 A79 2.23325 0.00000 -0.00001 -0.00001 -0.00003 2.23323 A80 1.96357 0.00000 -0.00001 -0.00001 -0.00002 1.96355 A81 2.15878 0.00000 0.00000 -0.00001 -0.00001 2.15877 A82 2.16080 0.00000 0.00001 0.00002 0.00003 2.16083 A83 2.27868 -0.00004 0.00002 -0.00005 -0.00003 2.27866 A84 2.08904 0.00002 0.00004 -0.00005 0.00000 2.08904 A85 1.91528 0.00002 -0.00006 0.00009 0.00003 1.91531 A86 1.98499 -0.00001 0.00007 -0.00006 0.00001 1.98500 A87 2.15539 -0.00001 -0.00004 -0.00009 -0.00013 2.15526 A88 2.14176 0.00002 -0.00003 0.00016 0.00013 2.14189 A89 1.96359 -0.00002 -0.00004 -0.00001 -0.00005 1.96353 A90 2.15855 0.00002 -0.00003 0.00006 0.00002 2.15857 A91 2.16102 0.00000 0.00007 -0.00005 0.00003 2.16105 A92 1.96032 0.00001 0.00007 -0.00002 0.00005 1.96037 A93 2.23304 0.00001 -0.00005 0.00006 0.00001 2.23305 A94 2.08959 -0.00002 -0.00003 -0.00004 -0.00006 2.08953 A95 1.60024 0.00000 -0.00004 0.00001 -0.00003 1.60021 A96 1.81836 0.00000 0.00008 0.00006 0.00013 1.81849 A97 2.32769 -0.00002 -0.00008 -0.00014 -0.00022 2.32748 A98 2.13708 0.00002 0.00000 0.00008 0.00009 2.13717 D1 0.00021 0.00000 0.00015 -0.00005 0.00010 0.00031 D2 -3.10719 -0.00001 -0.00096 0.00013 -0.00083 -3.10802 D3 -3.13551 -0.00001 -0.00028 -0.00013 -0.00042 -3.13593 D4 0.04028 -0.00002 -0.00140 0.00005 -0.00135 0.03893 D5 -2.95115 0.00000 0.00045 0.00105 0.00150 -2.94965 D6 -0.02183 0.00000 -0.00014 -0.00023 -0.00037 -0.02220 D7 0.18478 0.00001 0.00087 0.00113 0.00200 0.18678 D8 3.11411 0.00001 0.00028 -0.00014 0.00013 3.11424 D9 -2.75243 0.00000 -0.00030 0.00216 0.00186 -2.75057 D10 0.36681 0.00000 -0.00034 0.00196 0.00162 0.36843 D11 0.39603 -0.00001 -0.00081 0.00206 0.00125 0.39728 D12 -2.76792 -0.00001 -0.00085 0.00186 0.00101 -2.76691 D13 -3.14126 0.00000 -0.00084 0.00037 -0.00047 3.14146 D14 0.02092 0.00001 -0.00011 0.00030 0.00019 0.02111 D15 -0.02166 0.00000 -0.00012 0.00025 0.00013 -0.02153 D16 3.14052 0.00001 0.00061 0.00018 0.00079 3.14130 D17 3.14133 0.00001 0.00114 -0.00041 0.00074 -3.14112 D18 0.01133 0.00000 0.00101 -0.00071 0.00030 0.01164 D19 0.03361 0.00000 0.00004 -0.00023 -0.00019 0.03343 D20 -3.09638 -0.00001 -0.00009 -0.00053 -0.00062 -3.09700 D21 -0.00029 0.00000 0.00015 -0.00016 -0.00001 -0.00030 D22 3.13693 0.00000 0.00018 -0.00003 0.00015 3.13708 D23 3.10932 -0.00001 -0.00098 -0.00006 -0.00104 3.10828 D24 -0.03665 -0.00001 -0.00096 0.00007 -0.00088 -0.03753 D25 -0.03239 -0.00001 0.00002 -0.00042 -0.00040 -0.03279 D26 3.09823 0.00000 -0.00001 -0.00027 -0.00028 3.09795 D27 3.14089 0.00000 0.00114 -0.00052 0.00062 3.14151 D28 -0.01167 0.00001 0.00112 -0.00038 0.00074 -0.01093 D29 -2.06647 0.00001 -0.00025 -0.00184 -0.00209 -2.06856 D30 2.13875 0.00000 -0.00028 -0.00214 -0.00241 2.13634 D31 0.12396 -0.00001 -0.00036 -0.00225 -0.00261 0.12135 D32 1.29918 0.00002 0.00037 -0.00046 -0.00009 1.29909 D33 -0.77878 0.00001 0.00034 -0.00075 -0.00041 -0.77919 D34 -2.79357 0.00000 0.00026 -0.00086 -0.00061 -2.79418 D35 0.03365 0.00001 0.00008 0.00040 0.00048 0.03413 D36 -3.09849 0.00000 0.00010 0.00028 0.00038 -3.09811 D37 2.99190 -0.00001 -0.00043 -0.00078 -0.00121 2.99069 D38 -0.14024 -0.00001 -0.00041 -0.00090 -0.00131 -0.14155 D39 -3.02997 -0.00001 0.00088 -0.00085 0.00002 -3.02994 D40 1.07163 -0.00001 0.00093 -0.00076 0.00017 1.07180 D41 -1.00096 -0.00001 0.00094 -0.00081 0.00012 -1.00084 D42 -0.96497 0.00000 0.00089 -0.00051 0.00038 -0.96458 D43 3.13663 0.00000 0.00094 -0.00041 0.00053 3.13716 D44 1.06404 0.00000 0.00095 -0.00047 0.00048 1.06452 D45 1.09167 0.00001 0.00095 -0.00037 0.00058 1.09225 D46 -1.08992 0.00001 0.00100 -0.00027 0.00073 -1.08919 D47 3.12068 0.00001 0.00101 -0.00033 0.00068 3.12136 D48 -1.11049 0.00001 0.00073 0.00006 0.00079 -1.10970 D49 3.08641 0.00001 0.00070 0.00008 0.00078 3.08719 D50 0.99272 0.00001 0.00072 0.00008 0.00080 0.99352 D51 1.09834 -0.00001 0.00055 -0.00007 0.00048 1.09882 D52 -0.98795 -0.00001 0.00053 -0.00005 0.00047 -0.98747 D53 -3.08165 -0.00001 0.00055 -0.00005 0.00050 -3.08115 D54 -3.11455 0.00000 0.00068 0.00004 0.00071 -3.11384 D55 1.08235 0.00000 0.00065 0.00006 0.00071 1.08306 D56 -1.01135 0.00000 0.00067 0.00006 0.00073 -1.01061 D57 1.22824 0.00000 -0.00016 -0.00036 -0.00052 1.22771 D58 -0.89217 0.00000 -0.00013 -0.00043 -0.00056 -0.89273 D59 -2.98182 0.00000 -0.00018 -0.00043 -0.00061 -2.98242 D60 -0.93401 0.00000 -0.00014 -0.00027 -0.00042 -0.93442 D61 -3.05442 0.00000 -0.00011 -0.00035 -0.00045 -3.05487 D62 1.13912 0.00000 -0.00016 -0.00034 -0.00050 1.13863 D63 -3.00448 0.00000 -0.00023 -0.00035 -0.00058 -3.00506 D64 1.15829 -0.00001 -0.00019 -0.00043 -0.00062 1.15768 D65 -0.93135 -0.00001 -0.00024 -0.00042 -0.00066 -0.93201 D66 -0.03497 0.00000 0.00005 0.00013 0.00018 -0.03478 D67 -2.98777 -0.00001 0.00010 -0.00049 -0.00039 -2.98816 D68 3.09663 0.00001 0.00016 0.00039 0.00056 3.09719 D69 0.14382 0.00000 0.00021 -0.00023 -0.00002 0.14381 D70 0.02272 0.00000 -0.00013 0.00001 -0.00011 0.02261 D71 -3.11467 0.00000 -0.00015 -0.00011 -0.00026 -3.11493 D72 2.94616 0.00000 -0.00021 0.00065 0.00044 2.94660 D73 -0.19123 0.00000 -0.00023 0.00052 0.00029 -0.19094 D74 -1.29631 0.00000 -0.00032 -0.00068 -0.00100 -1.29731 D75 0.78256 0.00000 -0.00033 -0.00084 -0.00117 0.78139 D76 2.79766 0.00000 -0.00033 -0.00089 -0.00122 2.79644 D77 2.07572 0.00000 -0.00024 -0.00139 -0.00164 2.07409 D78 -2.12859 0.00000 -0.00025 -0.00155 -0.00180 -2.13039 D79 -0.11349 0.00000 -0.00025 -0.00160 -0.00185 -0.11534 D80 2.74076 0.00001 0.00097 0.00205 0.00302 2.74378 D81 -0.37753 0.00001 0.00086 0.00203 0.00290 -0.37463 D82 -0.40594 0.00002 0.00100 0.00221 0.00320 -0.40274 D83 2.75896 0.00002 0.00089 0.00219 0.00308 2.76204 D84 3.03103 0.00000 0.00006 -0.00001 0.00005 3.03108 D85 -1.07091 0.00000 0.00007 0.00005 0.00012 -1.07079 D86 1.00176 0.00000 0.00007 0.00004 0.00011 1.00187 D87 0.96497 0.00000 0.00007 0.00021 0.00028 0.96524 D88 -3.13697 0.00000 0.00007 0.00027 0.00034 -3.13662 D89 -1.06430 0.00000 0.00007 0.00026 0.00033 -1.06396 D90 -1.09214 0.00000 0.00007 0.00023 0.00030 -1.09184 D91 1.08911 0.00000 0.00008 0.00029 0.00037 1.08948 D92 -3.12140 0.00000 0.00008 0.00027 0.00036 -3.12105 D93 -0.99335 0.00000 0.00002 0.00008 0.00010 -0.99325 D94 -3.08702 0.00000 0.00003 0.00007 0.00009 -3.08693 D95 1.10987 0.00000 0.00002 0.00007 0.00010 1.10997 D96 3.08147 0.00000 0.00001 0.00001 0.00001 3.08148 D97 0.98779 0.00000 0.00001 0.00000 0.00000 0.98779 D98 -1.09850 0.00000 0.00001 0.00000 0.00001 -1.09849 D99 1.01097 0.00000 0.00002 0.00002 0.00003 1.01100 D100 -1.08271 0.00000 0.00002 0.00001 0.00002 -1.08268 D101 3.11419 0.00000 0.00002 0.00001 0.00003 3.11422 D102 -1.22844 0.00000 0.00005 0.00007 0.00012 -1.22831 D103 2.98181 0.00000 0.00005 0.00005 0.00010 2.98190 D104 0.89211 0.00000 0.00005 0.00006 0.00011 0.89222 D105 0.93345 0.00000 0.00006 0.00013 0.00019 0.93364 D106 -1.13949 0.00000 0.00005 0.00011 0.00016 -1.13933 D107 3.05400 0.00000 0.00005 0.00012 0.00017 3.05417 D108 3.00417 0.00000 0.00005 0.00010 0.00015 3.00432 D109 0.93122 0.00000 0.00004 0.00008 0.00013 0.93135 D110 -1.15847 0.00000 0.00004 0.00010 0.00014 -1.15833 D111 -3.13476 0.00000 -0.00011 -0.00008 -0.00018 -3.13494 D112 -0.04134 0.00000 -0.00008 -0.00007 -0.00015 -0.04149 D113 -0.01468 0.00000 -0.00001 -0.00006 -0.00007 -0.01475 D114 3.07874 0.00000 0.00002 -0.00006 -0.00004 3.07870 D115 -3.13911 0.00000 0.00005 0.00015 0.00020 -3.13891 D116 0.02132 0.00000 -0.00003 0.00013 0.00010 0.02142 D117 -0.00249 0.00000 0.00006 -0.00007 -0.00001 -0.00250 D118 3.13047 0.00000 0.00002 0.00002 0.00004 3.13051 D119 -3.09628 0.00000 0.00003 -0.00008 -0.00005 -3.09633 D120 0.03667 0.00000 0.00000 0.00001 0.00000 0.03667 D121 -0.02332 0.00000 0.00007 -0.00017 -0.00011 -0.02342 D122 3.13953 0.00000 0.00006 -0.00002 0.00004 3.13957 D123 0.01912 0.00000 -0.00008 0.00017 0.00009 0.01921 D124 -3.11382 0.00000 -0.00005 0.00009 0.00004 -3.11378 D125 3.13731 0.00000 -0.00007 0.00000 -0.00008 3.13723 D126 0.00437 0.00000 -0.00004 -0.00009 -0.00013 0.00424 D127 3.13563 0.00001 -0.00014 0.00003 -0.00011 3.13552 D128 0.04186 0.00000 -0.00002 -0.00016 -0.00018 0.04168 D129 0.01467 0.00000 -0.00011 0.00022 0.00011 0.01478 D130 -3.07910 0.00000 0.00001 0.00003 0.00004 -3.07906 D131 3.13822 0.00000 0.00007 0.00015 0.00022 3.13844 D132 -0.02141 0.00000 0.00004 -0.00002 0.00002 -0.02139 D133 0.00263 -0.00001 0.00014 -0.00037 -0.00023 0.00239 D134 -3.13083 0.00000 0.00011 -0.00002 0.00008 -3.13074 D135 3.09682 0.00000 0.00002 -0.00019 -0.00017 3.09665 D136 -0.03663 0.00001 -0.00001 0.00016 0.00015 -0.03649 D137 -0.01934 0.00001 -0.00011 0.00035 0.00024 -0.01910 D138 -3.13737 0.00001 0.00006 0.00021 0.00027 -3.13709 D139 3.11410 0.00000 -0.00008 0.00000 -0.00007 3.11402 D140 -0.00392 0.00000 0.00009 -0.00013 -0.00005 -0.00397 D141 0.02350 -0.00001 0.00004 -0.00019 -0.00015 0.02334 D142 -3.13950 0.00000 -0.00011 -0.00006 -0.00018 -3.13968 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.012104 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-2.591099D-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 -1.707328 0.419516 -0.115612 2 6 0 -0.343363 0.619085 0.065250 3 6 0 0.342533 -0.620082 -0.066910 4 7 0 -1.891415 -0.946379 -0.362615 5 8 0 -0.550712 -2.843115 -0.614404 6 6 0 -3.077787 -1.667763 -0.829142 7 6 0 -3.613149 -2.722566 0.164477 8 1 0 -2.785420 -2.188906 -1.747810 9 1 0 -3.844911 -0.939316 -1.096601 10 6 0 -4.748367 -3.512630 -0.502232 11 1 0 -5.602291 -2.862827 -0.737519 12 1 0 -5.111448 -4.306199 0.160452 13 1 0 -4.416983 -3.983224 -1.435269 14 6 0 -4.059248 -2.138510 1.510893 15 1 0 -2.781205 -3.410699 0.349787 16 1 0 -4.978803 -1.546323 1.412814 17 1 0 -3.287214 -1.500618 1.954802 18 1 0 -4.273276 -2.944039 2.222729 19 6 0 0.634505 1.643037 0.371675 20 7 0 1.890904 0.945056 0.360654 21 6 0 1.706345 -0.420658 0.113730 22 8 0 0.550184 2.841721 0.614137 23 6 0 3.077403 1.664584 0.830313 24 6 0 3.612858 2.723708 -0.158516 25 1 0 2.785372 2.181483 1.751494 26 1 0 3.844409 0.934559 1.093979 27 6 0 4.749108 3.509582 0.511431 28 1 0 4.418793 3.975648 1.447121 29 1 0 5.112249 4.306274 -0.147457 30 1 0 5.602688 2.857909 0.742732 31 6 0 4.057792 2.145892 -1.507993 32 1 0 2.781367 3.413348 -0.340101 33 1 0 4.977366 1.553129 -1.413475 34 1 0 4.271412 2.954728 -2.216192 35 1 0 3.285237 1.510255 -1.954218 36 6 0 2.765071 -1.406894 0.069235 37 6 0 4.122856 -1.261121 -0.175804 38 16 0 2.385109 -3.107335 0.322722 39 6 0 4.037606 -3.557514 0.132059 40 6 0 4.842271 -2.481146 -0.141583 41 1 0 4.586506 -0.315816 -0.417034 42 1 0 5.909200 -2.555483 -0.320460 43 6 0 -2.765555 1.406233 -0.072388 44 6 0 -4.124765 1.261506 0.165356 45 6 0 -4.842695 2.482406 0.131554 46 1 0 -4.591238 0.316211 0.400849 47 6 0 -4.035515 3.558750 -0.134397 48 1 0 -5.910469 2.557076 0.305170 49 16 0 -2.382564 3.107604 -0.318375 50 1 0 -4.319441 4.600119 -0.213165 51 6 0 -0.635197 -1.644225 -0.372945 52 1 0 4.322911 -4.598330 0.213001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2018638 0.1201814 0.0786650 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 2963.5030347384 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000013 0.000017 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) = -1909.12396088 A.U. after 8 cycles NFock= 8 Conv=0.91D-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 0.000079424 0.000007167 -0.000014727 2 6 -0.000023032 -0.000028050 0.000010442 3 6 -0.000014749 -0.000011383 0.000037607 4 7 -0.000033415 0.000088702 0.000022032 5 8 -0.000006652 0.000027026 0.000009250 6 6 -0.000076291 -0.000059859 -0.000025510 7 6 0.000006027 0.000022712 0.000022991 8 1 0.000013637 0.000007264 0.000015576 9 1 0.000003825 0.000012627 0.000006206 10 6 -0.000005152 -0.000007975 -0.000010068 11 1 0.000003784 0.000000664 0.000003792 12 1 0.000003765 -0.000002024 0.000001233 13 1 -0.000000992 -0.000001589 0.000000156 14 6 0.000010991 -0.000005742 -0.000011676 15 1 0.000002591 -0.000000986 0.000001189 16 1 -0.000002124 -0.000002441 0.000009789 17 1 -0.000003480 -0.000000045 -0.000002584 18 1 -0.000000470 -0.000004378 -0.000000139 19 6 0.000041141 -0.000007675 -0.000015514 20 7 -0.000035638 0.000034419 0.000009393 21 6 0.000015787 -0.000025743 -0.000033778 22 8 -0.000007468 0.000002706 0.000000644 23 6 0.000002342 -0.000006365 -0.000001069 24 6 0.000002931 0.000002724 -0.000010812 25 1 -0.000001631 0.000002018 -0.000003226 26 1 -0.000001864 0.000006407 0.000003583 27 6 -0.000000660 0.000004304 0.000000383 28 1 -0.000001821 0.000000866 -0.000002103 29 1 -0.000001067 0.000001240 -0.000002077 30 1 -0.000000683 0.000001980 -0.000001866 31 6 -0.000002103 0.000003577 0.000003066 32 1 -0.000002731 0.000000163 -0.000000158 33 1 -0.000002137 0.000003675 -0.000003004 34 1 -0.000001245 0.000000712 -0.000002167 35 1 0.000000640 0.000000848 -0.000001953 36 6 -0.000004757 0.000031585 -0.000010436 37 6 0.000006003 -0.000004208 0.000007314 38 16 -0.000004315 -0.000013828 0.000006294 39 6 0.000002380 0.000002230 -0.000006433 40 6 0.000000008 0.000003593 0.000004214 41 1 0.000002951 -0.000008915 0.000006037 42 1 0.000001172 0.000002951 0.000000172 43 6 0.000009205 0.000096692 -0.000011355 44 6 -0.000048190 -0.000009794 -0.000000698 45 6 0.000005963 -0.000058427 0.000001479 46 1 0.000003770 -0.000010230 -0.000001321 47 6 -0.000002330 0.000020274 -0.000005401 48 1 0.000000558 0.000010161 0.000003303 49 16 -0.000019509 -0.000070377 0.000016193 50 1 0.000011636 0.000000554 -0.000003928 51 6 0.000073098 -0.000061013 -0.000019958 52 1 0.000000874 0.000001206 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096692 RMS 0.000021582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078818 RMS 0.000012168 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.26D-07 DEPred=-2.59D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.03D-02 DXMaxT set to 2.31D-01 ITU= 0 0 0 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 -1 0 Eigenvalues --- 0.00098 0.00225 0.00235 0.00294 0.00298 Eigenvalues --- 0.00321 0.00324 0.00383 0.00465 0.01207 Eigenvalues --- 0.01333 0.01336 0.01451 0.01493 0.01611 Eigenvalues --- 0.01648 0.01724 0.01770 0.01795 0.01994 Eigenvalues --- 0.02022 0.02036 0.02085 0.02111 0.02117 Eigenvalues --- 0.02183 0.02251 0.02256 0.02818 0.03036 Eigenvalues --- 0.03357 0.03505 0.03796 0.04207 0.04454 Eigenvalues --- 0.04566 0.04574 0.04991 0.05006 0.05102 Eigenvalues --- 0.05150 0.05334 0.05374 0.05392 0.05395 Eigenvalues --- 0.05484 0.05484 0.05534 0.05541 0.06362 Eigenvalues --- 0.06953 0.09747 0.09799 0.13328 0.13445 Eigenvalues --- 0.13994 0.15907 0.15975 0.15995 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16022 0.16064 0.16134 0.17292 0.17363 Eigenvalues --- 0.17697 0.18024 0.19726 0.22066 0.22170 Eigenvalues --- 0.22383 0.23334 0.23777 0.24040 0.24420 Eigenvalues --- 0.24555 0.24852 0.24918 0.25047 0.25102 Eigenvalues --- 0.25160 0.25707 0.26030 0.28355 0.28757 Eigenvalues --- 0.28924 0.28943 0.29022 0.29081 0.29106 Eigenvalues --- 0.29828 0.32037 0.32279 0.33852 0.33875 Eigenvalues --- 0.33888 0.34036 0.34064 0.34090 0.34093 Eigenvalues --- 0.34104 0.34113 0.34121 0.34157 0.34164 Eigenvalues --- 0.34180 0.34189 0.34248 0.34332 0.34529 Eigenvalues --- 0.34776 0.35038 0.35410 0.35468 0.35538 Eigenvalues --- 0.35728 0.35783 0.35868 0.36341 0.36609 Eigenvalues --- 0.37043 0.37561 0.38430 0.38731 0.40131 Eigenvalues --- 0.40545 0.41344 0.42038 0.42571 0.43530 Eigenvalues --- 0.45084 0.45437 0.45451 0.45989 0.49258 Eigenvalues --- 0.49816 0.60223 0.68759 0.90292 0.93789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.21071436D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43129 -0.36882 -0.10346 -0.03726 0.07825 Iteration 1 RMS(Cart)= 0.00202907 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62729 -0.00002 -0.00002 -0.00008 -0.00010 2.62719 R2 2.64600 -0.00003 0.00003 -0.00002 0.00000 2.64600 R3 2.73542 0.00002 -0.00002 0.00003 0.00001 2.73544 R4 2.68810 0.00001 -0.00001 0.00001 -0.00001 2.68810 R5 2.73756 0.00000 -0.00001 -0.00001 -0.00002 2.73754 R6 2.62691 0.00001 0.00004 0.00007 0.00011 2.62702 R7 2.73748 0.00000 -0.00003 0.00002 0.00000 2.73748 R8 2.76799 0.00006 0.00010 0.00010 0.00020 2.76820 R9 2.71567 0.00006 -0.00003 0.00005 0.00003 2.71570 R10 2.31657 -0.00003 0.00004 0.00000 0.00004 2.31662 R11 2.91931 -0.00001 -0.00004 -0.00002 -0.00006 2.91925 R12 2.07097 -0.00001 -0.00002 -0.00001 -0.00002 2.07095 R13 2.06201 0.00001 0.00000 0.00001 0.00001 2.06202 R14 2.90147 0.00001 0.00001 0.00001 0.00002 2.90148 R15 2.89872 -0.00001 -0.00003 -0.00002 -0.00004 2.89868 R16 2.07009 0.00000 -0.00002 0.00000 -0.00002 2.07007 R17 2.07594 0.00000 0.00001 -0.00001 0.00000 2.07594 R18 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 R19 2.07167 0.00000 -0.00001 0.00001 0.00000 2.07167 R20 2.07516 0.00000 0.00004 -0.00001 0.00003 2.07519 R21 2.07009 0.00000 0.00002 -0.00001 0.00000 2.07009 R22 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R23 2.71611 -0.00003 0.00002 -0.00003 -0.00001 2.71610 R24 2.31655 0.00000 -0.00002 -0.00001 -0.00003 2.31651 R25 2.64576 0.00003 0.00002 0.00003 0.00005 2.64580 R26 2.76836 0.00000 -0.00001 0.00000 -0.00001 2.76835 R27 2.73557 0.00000 -0.00003 -0.00002 -0.00005 2.73552 R28 2.91915 0.00001 0.00001 0.00003 0.00003 2.91918 R29 2.07099 0.00000 -0.00001 -0.00001 -0.00002 2.07097 R30 2.06210 0.00000 -0.00002 -0.00001 -0.00003 2.06207 R31 2.90151 0.00000 0.00001 0.00000 0.00001 2.90152 R32 2.89870 0.00000 0.00000 -0.00001 -0.00001 2.89869 R33 2.07005 0.00000 0.00000 0.00000 0.00001 2.07006 R34 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 R35 2.07071 0.00000 0.00000 0.00000 0.00000 2.07072 R36 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 R37 2.07519 0.00000 0.00000 -0.00001 -0.00001 2.07518 R38 2.07129 0.00000 0.00000 0.00000 0.00000 2.07130 R39 2.07009 0.00000 0.00000 0.00000 0.00000 2.07008 R40 2.62180 0.00001 0.00004 0.00003 0.00007 2.62187 R41 3.32727 0.00002 0.00007 0.00011 0.00018 3.32745 R42 2.67727 0.00000 -0.00002 -0.00003 -0.00005 2.67723 R43 2.04122 -0.00001 -0.00002 -0.00002 -0.00004 2.04118 R44 3.25656 0.00000 -0.00002 -0.00002 -0.00004 3.25653 R45 2.59171 0.00000 0.00000 0.00000 0.00000 2.59171 R46 2.04514 0.00000 0.00000 0.00000 0.00000 2.04514 R47 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R48 2.62183 0.00003 0.00001 0.00001 0.00002 2.62185 R49 3.32820 -0.00008 -0.00002 -0.00020 -0.00022 3.32798 R50 2.67726 -0.00002 0.00002 -0.00002 0.00000 2.67726 R51 2.04111 0.00001 0.00000 0.00003 0.00002 2.04114 R52 2.59160 0.00003 0.00000 0.00003 0.00003 2.59164 R53 2.04916 0.00000 -0.00001 0.00000 -0.00001 2.04915 R54 3.25649 0.00000 -0.00001 0.00001 0.00001 3.25650 R55 2.04516 0.00000 0.00001 -0.00001 0.00001 2.04516 A1 1.86707 0.00001 -0.00002 0.00004 0.00003 1.86710 A2 2.23379 0.00007 0.00015 0.00013 0.00027 2.23407 A3 2.18231 -0.00008 -0.00013 -0.00017 -0.00030 2.18201 A4 1.91338 0.00001 0.00004 0.00002 0.00005 1.91343 A5 2.48358 -0.00001 -0.00004 -0.00005 -0.00009 2.48349 A6 1.88590 0.00000 0.00001 0.00003 0.00004 1.88594 A7 1.91348 0.00000 0.00002 -0.00002 0.00000 1.91348 A8 1.88605 0.00000 -0.00005 -0.00002 -0.00007 1.88598 A9 2.48333 0.00000 0.00002 0.00005 0.00007 2.48339 A10 2.26933 -0.00001 -0.00014 -0.00018 -0.00031 2.26902 A11 1.93911 -0.00001 -0.00003 -0.00004 -0.00007 1.93904 A12 2.05620 0.00001 -0.00001 0.00012 0.00011 2.05631 A13 1.99556 0.00001 -0.00013 0.00009 -0.00004 1.99551 A14 1.85992 -0.00001 0.00007 -0.00006 0.00001 1.85993 A15 1.89516 -0.00001 -0.00010 -0.00007 -0.00017 1.89499 A16 1.88276 0.00000 0.00010 0.00000 0.00010 1.88286 A17 1.94963 0.00001 -0.00003 0.00000 -0.00003 1.94961 A18 1.87501 0.00001 0.00011 0.00003 0.00014 1.87515 A19 1.90528 -0.00001 0.00005 -0.00006 -0.00002 1.90527 A20 1.98818 0.00002 -0.00014 0.00004 -0.00010 1.98808 A21 1.84890 0.00000 -0.00002 0.00001 -0.00001 1.84889 A22 1.94126 0.00000 0.00002 0.00000 0.00002 1.94128 A23 1.88781 0.00000 0.00002 0.00002 0.00004 1.88786 A24 1.88764 -0.00001 0.00009 -0.00002 0.00006 1.88770 A25 1.94267 -0.00001 0.00003 -0.00004 -0.00001 1.94266 A26 1.93375 0.00000 0.00000 -0.00001 -0.00001 1.93374 A27 1.94653 0.00000 -0.00001 0.00003 0.00003 1.94656 A28 1.87585 0.00000 -0.00001 0.00002 0.00001 1.87585 A29 1.88241 0.00000 -0.00001 0.00000 -0.00001 1.88241 A30 1.87968 0.00000 0.00000 0.00000 0.00000 1.87967 A31 1.95030 0.00001 -0.00005 0.00004 -0.00001 1.95029 A32 1.95245 0.00000 0.00000 -0.00002 -0.00001 1.95244 A33 1.92517 -0.00001 0.00000 -0.00001 -0.00001 1.92516 A34 1.88844 0.00000 0.00004 0.00000 0.00004 1.88848 A35 1.86587 0.00000 -0.00001 -0.00003 -0.00004 1.86583 A36 1.87800 0.00000 0.00002 0.00002 0.00004 1.87804 A37 1.81851 0.00001 0.00000 -0.00001 -0.00002 1.81849 A38 2.32755 -0.00001 0.00000 -0.00001 -0.00001 2.32754 A39 2.13708 0.00000 0.00000 0.00002 0.00002 2.13710 A40 1.93888 0.00000 0.00002 0.00004 0.00005 1.93893 A41 2.05670 -0.00002 -0.00012 -0.00008 -0.00020 2.05650 A42 2.26844 0.00001 0.00014 0.00013 0.00027 2.26872 A43 1.86731 -0.00001 -0.00003 -0.00003 -0.00006 1.86725 A44 2.23420 -0.00001 -0.00008 0.00002 -0.00006 2.23414 A45 2.18167 0.00002 0.00011 0.00001 0.00012 2.18179 A46 1.99575 0.00000 -0.00002 -0.00001 -0.00002 1.99573 A47 1.86013 0.00000 -0.00004 -0.00006 -0.00010 1.86003 A48 1.89459 0.00000 0.00005 0.00008 0.00013 1.89472 A49 1.88288 0.00000 -0.00001 -0.00004 -0.00005 1.88283 A50 1.94950 0.00000 0.00003 0.00004 0.00007 1.94957 A51 1.87522 0.00000 -0.00002 -0.00002 -0.00004 1.87517 A52 1.90513 0.00000 0.00000 0.00001 0.00000 1.90513 A53 1.98824 0.00001 0.00001 0.00004 0.00005 1.98829 A54 1.84902 0.00000 -0.00001 -0.00005 -0.00006 1.84896 A55 1.94122 0.00000 0.00001 0.00001 0.00002 1.94124 A56 1.88791 0.00000 -0.00001 -0.00001 -0.00002 1.88788 A57 1.88756 0.00000 0.00000 0.00000 0.00000 1.88756 A58 1.94662 0.00000 0.00000 -0.00001 -0.00001 1.94660 A59 1.93372 0.00000 0.00000 0.00001 0.00001 1.93373 A60 1.94256 0.00000 0.00001 0.00000 0.00001 1.94257 A61 1.87965 0.00000 0.00000 0.00000 0.00001 1.87966 A62 1.88242 0.00000 0.00000 0.00000 0.00000 1.88242 A63 1.87592 0.00000 -0.00001 -0.00001 -0.00001 1.87590 A64 1.95035 0.00000 0.00001 0.00002 0.00003 1.95039 A65 1.92515 0.00000 -0.00001 -0.00002 -0.00002 1.92513 A66 1.95237 0.00000 0.00001 0.00001 0.00002 1.95238 A67 1.86579 0.00000 0.00001 0.00000 0.00001 1.86580 A68 1.88853 0.00000 -0.00001 -0.00002 -0.00003 1.88849 A69 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A70 2.27786 0.00003 0.00008 0.00008 0.00016 2.27802 A71 2.08945 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-0.00002 1.96351 A90 2.15857 0.00001 0.00003 0.00004 0.00007 2.15864 A91 2.16105 -0.00001 0.00000 -0.00005 -0.00005 2.16100 A92 1.96037 0.00000 0.00002 -0.00002 0.00000 1.96037 A93 2.23305 0.00002 0.00003 0.00004 0.00008 2.23313 A94 2.08953 -0.00001 -0.00006 -0.00002 -0.00008 2.08945 A95 1.60021 0.00000 0.00000 0.00000 -0.00001 1.60020 A96 1.81849 -0.00001 0.00005 0.00001 0.00005 1.81855 A97 2.32748 0.00001 -0.00008 0.00001 -0.00007 2.32741 A98 2.13717 0.00000 0.00003 -0.00002 0.00001 2.13718 D1 0.00031 0.00000 0.00002 0.00003 0.00004 0.00035 D2 -3.10802 0.00000 -0.00044 0.00010 -0.00034 -3.10835 D3 -3.13593 0.00000 -0.00032 -0.00022 -0.00054 -3.13646 D4 0.03893 -0.00001 -0.00078 -0.00014 -0.00092 0.03802 D5 -2.94965 0.00000 0.00085 0.00054 0.00139 -2.94826 D6 -0.02220 0.00000 -0.00015 -0.00001 -0.00016 -0.02235 D7 0.18678 0.00000 0.00118 0.00077 0.00195 0.18873 D8 3.11424 0.00000 0.00018 0.00022 0.00040 3.11464 D9 -2.75057 -0.00001 0.00020 0.00109 0.00129 -2.74927 D10 0.36843 0.00000 0.00014 0.00104 0.00118 0.36961 D11 0.39728 -0.00001 -0.00019 0.00081 0.00062 0.39790 D12 -2.76691 -0.00001 -0.00025 0.00076 0.00051 -2.76640 D13 3.14146 0.00000 -0.00024 0.00000 -0.00023 3.14122 D14 0.02111 0.00000 0.00012 -0.00003 0.00009 0.02119 D15 -0.02153 0.00000 0.00005 -0.00005 0.00001 -0.02152 D16 3.14130 0.00000 0.00041 -0.00008 0.00033 -3.14155 D17 -3.14112 0.00000 0.00036 -0.00019 0.00017 -3.14095 D18 0.01164 0.00000 0.00011 0.00011 0.00023 0.01186 D19 0.03343 0.00000 -0.00009 -0.00011 -0.00021 0.03322 D20 -3.09700 0.00000 -0.00034 0.00019 -0.00015 -3.09715 D21 -0.00030 0.00000 0.00001 0.00019 0.00020 -0.00010 D22 3.13708 -0.00001 0.00007 -0.00023 -0.00017 3.13691 D23 3.10828 0.00000 -0.00054 0.00024 -0.00030 3.10798 D24 -0.03753 -0.00001 -0.00049 -0.00018 -0.00066 -0.03820 D25 -0.03279 0.00000 -0.00019 0.00002 -0.00017 -0.03296 D26 3.09795 0.00000 -0.00012 -0.00028 -0.00040 3.09755 D27 3.14151 0.00000 0.00035 -0.00003 0.00032 -3.14135 D28 -0.01093 0.00000 0.00043 -0.00034 0.00009 -0.01084 D29 -2.06856 -0.00001 -0.00089 -0.00110 -0.00198 -2.07055 D30 2.13634 -0.00001 -0.00098 -0.00111 -0.00209 2.13424 D31 0.12135 0.00000 -0.00110 -0.00108 -0.00218 0.11917 D32 1.29909 -0.00001 0.00017 -0.00050 -0.00033 1.29877 D33 -0.77919 0.00000 0.00008 -0.00052 -0.00044 -0.77963 D34 -2.79418 0.00000 -0.00004 -0.00049 -0.00053 -2.79470 D35 0.03413 0.00000 0.00021 -0.00001 0.00020 0.03433 D36 -3.09811 0.00000 0.00015 0.00026 0.00040 -3.09770 D37 2.99069 0.00000 -0.00067 -0.00052 -0.00119 2.98950 D38 -0.14155 0.00000 -0.00073 -0.00025 -0.00099 -0.14254 D39 -3.02994 0.00000 -0.00002 0.00010 0.00009 -3.02986 D40 1.07180 0.00000 0.00002 0.00012 0.00014 1.07194 D41 -1.00084 0.00000 0.00002 0.00011 0.00012 -1.00071 D42 -0.96458 -0.00001 0.00006 0.00008 0.00015 -0.96444 D43 3.13716 -0.00001 0.00010 0.00010 0.00020 3.13736 D44 1.06452 -0.00001 0.00010 0.00009 0.00018 1.06471 D45 1.09225 0.00001 0.00024 0.00012 0.00037 1.09262 D46 -1.08919 0.00000 0.00028 0.00014 0.00042 -1.08877 D47 3.12136 0.00000 0.00028 0.00013 0.00041 3.12176 D48 -1.10970 -0.00001 0.00042 -0.00036 0.00006 -1.10964 D49 3.08719 -0.00001 0.00042 -0.00035 0.00007 3.08727 D50 0.99352 -0.00001 0.00043 -0.00036 0.00007 0.99359 D51 1.09882 0.00000 0.00029 -0.00035 -0.00006 1.09876 D52 -0.98747 0.00000 0.00029 -0.00034 -0.00005 -0.98753 D53 -3.08115 0.00000 0.00029 -0.00035 -0.00006 -3.08120 D54 -3.11384 0.00000 0.00042 -0.00036 0.00006 -3.11378 D55 1.08306 0.00000 0.00041 -0.00035 0.00007 1.08313 D56 -1.01061 0.00000 0.00042 -0.00036 0.00006 -1.01055 D57 1.22771 0.00000 -0.00021 0.00034 0.00013 1.22784 D58 -0.89273 0.00000 -0.00023 0.00032 0.00009 -0.89264 D59 -2.98242 0.00000 -0.00026 0.00032 0.00006 -2.98236 D60 -0.93442 0.00001 -0.00018 0.00039 0.00020 -0.93422 D61 -3.05487 0.00000 -0.00020 0.00037 0.00017 -3.05470 D62 1.13863 0.00000 -0.00023 0.00037 0.00014 1.13876 D63 -3.00506 0.00000 -0.00027 0.00037 0.00010 -3.00497 D64 1.15768 0.00000 -0.00029 0.00035 0.00006 1.15773 D65 -0.93201 0.00000 -0.00032 0.00035 0.00003 -0.93199 D66 -0.03478 0.00000 0.00010 0.00024 0.00034 -0.03444 D67 -2.98816 0.00000 -0.00009 -0.00022 -0.00031 -2.98847 D68 3.09719 0.00000 0.00031 -0.00002 0.00029 3.09748 D69 0.14381 0.00000 0.00012 -0.00048 -0.00035 0.14345 D70 0.02261 0.00000 -0.00007 -0.00027 -0.00034 0.02227 D71 -3.11493 0.00000 -0.00013 0.00014 0.00001 -3.11492 D72 2.94660 0.00000 0.00011 0.00022 0.00033 2.94693 D73 -0.19094 0.00000 0.00006 0.00063 0.00068 -0.19025 D74 -1.29731 0.00001 -0.00034 -0.00031 -0.00065 -1.29796 D75 0.78139 0.00000 -0.00040 -0.00040 -0.00079 0.78060 D76 2.79644 0.00000 -0.00041 -0.00041 -0.00083 2.79562 D77 2.07409 0.00001 -0.00055 -0.00084 -0.00139 2.07270 D78 -2.13039 0.00000 -0.00060 -0.00093 -0.00153 -2.13193 D79 -0.11534 0.00000 -0.00062 -0.00095 -0.00157 -0.11691 D80 2.74378 0.00002 0.00107 0.00205 0.00312 2.74689 D81 -0.37463 0.00001 0.00107 0.00162 0.00269 -0.37194 D82 -0.40274 0.00001 0.00114 0.00155 0.00269 -0.40005 D83 2.76204 0.00001 0.00113 0.00112 0.00226 2.76430 D84 3.03108 0.00000 0.00008 -0.00028 -0.00020 3.03088 D85 -1.07079 0.00000 0.00010 -0.00023 -0.00013 -1.07092 D86 1.00187 0.00000 0.00010 -0.00024 -0.00014 1.00173 D87 0.96524 0.00000 0.00015 -0.00018 -0.00002 0.96522 D88 -3.13662 0.00000 0.00017 -0.00013 0.00004 -3.13658 D89 -1.06396 0.00000 0.00017 -0.00014 0.00003 -1.06393 D90 -1.09184 0.00000 0.00017 -0.00015 0.00002 -1.09182 D91 1.08948 0.00000 0.00018 -0.00010 0.00009 1.08956 D92 -3.12105 0.00000 0.00018 -0.00011 0.00008 -3.12097 D93 -0.99325 0.00000 0.00001 0.00011 0.00011 -0.99313 D94 -3.08693 0.00000 0.00000 0.00010 0.00011 -3.08682 D95 1.10997 0.00000 0.00001 0.00011 0.00011 1.11008 D96 3.08148 0.00000 -0.00002 0.00004 0.00003 3.08151 D97 0.98779 0.00000 -0.00002 0.00004 0.00002 0.98781 D98 -1.09849 0.00000 -0.00002 0.00004 0.00003 -1.09847 D99 1.01100 0.00000 -0.00002 0.00005 0.00003 1.01104 D100 -1.08268 0.00000 -0.00002 0.00004 0.00003 -1.08266 D101 3.11422 0.00000 -0.00002 0.00005 0.00003 3.11425 D102 -1.22831 0.00000 0.00007 -0.00002 0.00005 -1.22826 D103 2.98190 0.00000 0.00006 -0.00003 0.00004 2.98194 D104 0.89222 0.00000 0.00007 -0.00002 0.00004 0.89226 D105 0.93364 0.00000 0.00009 0.00002 0.00011 0.93375 D106 -1.13933 0.00000 0.00008 0.00002 0.00010 -1.13923 D107 3.05417 0.00000 0.00008 0.00002 0.00011 3.05428 D108 3.00432 0.00000 0.00008 0.00001 0.00009 3.00441 D109 0.93135 0.00000 0.00007 0.00001 0.00008 0.93143 D110 -1.15833 0.00000 0.00008 0.00001 0.00009 -1.15824 D111 -3.13494 0.00000 -0.00002 -0.00021 -0.00023 -3.13517 D112 -0.04149 0.00000 -0.00001 -0.00010 -0.00012 -0.04161 D113 -0.01475 0.00000 -0.00002 0.00019 0.00017 -0.01458 D114 3.07870 0.00000 -0.00001 0.00029 0.00028 3.07898 D115 -3.13891 0.00000 0.00000 0.00011 0.00011 -3.13880 D116 0.02142 0.00000 0.00000 -0.00024 -0.00024 0.02118 D117 -0.00250 0.00000 0.00004 -0.00001 0.00002 -0.00247 D118 3.13051 0.00000 0.00001 -0.00002 -0.00001 3.13050 D119 -3.09633 0.00000 0.00003 -0.00012 -0.00009 -3.09643 D120 0.03667 0.00000 0.00000 -0.00013 -0.00013 0.03655 D121 -0.02342 0.00000 0.00002 0.00024 0.00026 -0.02316 D122 3.13957 0.00000 0.00004 0.00011 0.00015 3.13972 D123 0.01921 0.00000 -0.00004 -0.00017 -0.00021 0.01900 D124 -3.11378 0.00000 -0.00001 -0.00016 -0.00018 -3.11396 D125 3.13723 0.00000 -0.00006 -0.00003 -0.00009 3.13715 D126 0.00424 0.00000 -0.00003 -0.00002 -0.00005 0.00419 D127 3.13552 0.00000 -0.00002 -0.00016 -0.00018 3.13534 D128 0.04168 0.00000 -0.00001 -0.00001 -0.00002 0.04166 D129 0.01478 0.00000 0.00003 -0.00011 -0.00008 0.01471 D130 -3.07906 0.00000 0.00004 0.00004 0.00008 -3.07898 D131 3.13844 0.00000 0.00002 0.00013 0.00015 3.13859 D132 -0.02139 0.00000 -0.00003 0.00008 0.00006 -0.02134 D133 0.00239 0.00000 -0.00003 0.00009 0.00006 0.00246 D134 -3.13074 0.00000 0.00011 0.00010 0.00022 -3.13053 D135 3.09665 0.00000 -0.00004 -0.00007 -0.00010 3.09655 D136 -0.03649 0.00000 0.00010 -0.00005 0.00005 -0.03644 D137 -0.01910 0.00000 0.00000 -0.00002 -0.00002 -0.01912 D138 -3.13709 0.00000 0.00014 -0.00006 0.00008 -3.13701 D139 3.11402 0.00000 -0.00014 -0.00003 -0.00017 3.11386 D140 -0.00397 0.00000 0.00000 -0.00007 -0.00007 -0.00404 D141 0.02334 0.00000 0.00001 -0.00004 -0.00002 0.02332 D142 -3.13968 0.00000 -0.00011 0.00000 -0.00011 -3.13979 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011366 0.001800 NO RMS Displacement 0.002029 0.001200 NO Predicted change in Energy=-1.371453D-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 -1.707035 0.419984 -0.114985 2 6 0 -0.343095 0.619413 0.065816 3 6 0 0.342697 -0.619849 -0.065958 4 7 0 -1.891355 -0.945964 -0.361530 5 8 0 -0.550743 -2.842819 -0.613299 6 6 0 -3.077709 -1.666756 -0.829351 7 6 0 -3.613439 -2.722651 0.162863 8 1 0 -2.785113 -2.186746 -1.748586 9 1 0 -3.844647 -0.937802 -1.095977 10 6 0 -4.748416 -3.511951 -0.505183 11 1 0 -5.602213 -2.861850 -0.740116 12 1 0 -5.111800 -4.306216 0.156499 13 1 0 -4.416687 -3.981557 -1.438594 14 6 0 -4.060064 -2.139963 1.509671 15 1 0 -2.781559 -3.410960 0.347733 16 1 0 -4.979659 -1.547770 1.411831 17 1 0 -3.288229 -1.502455 1.954481 18 1 0 -4.274321 -2.946220 2.220616 19 6 0 0.634849 1.643467 0.371617 20 7 0 1.891187 0.945378 0.360928 21 6 0 1.706612 -0.420421 0.114347 22 8 0 0.550605 2.842266 0.613451 23 6 0 3.077666 1.665440 0.829809 24 6 0 3.613391 2.723141 -0.160425 25 1 0 2.785373 2.183722 1.750119 26 1 0 3.844565 0.935820 1.094839 27 6 0 4.749411 3.510047 0.508711 28 1 0 4.418815 3.977380 1.443668 29 1 0 5.112655 4.305854 -0.151191 30 1 0 5.602997 2.858779 0.741134 31 6 0 4.058697 2.143447 -1.508967 32 1 0 2.781909 3.412482 -0.343193 33 1 0 4.978221 1.550783 -1.413401 34 1 0 4.272525 2.951314 -2.218209 35 1 0 3.286268 1.507208 -1.954548 36 6 0 2.765172 -1.406815 0.070231 37 6 0 4.123528 -1.261163 -0.171896 38 16 0 2.384283 -3.107587 0.320746 39 6 0 4.036973 -3.557956 0.132392 40 6 0 4.842506 -2.481426 -0.138041 41 1 0 4.588104 -0.315729 -0.410727 42 1 0 5.909766 -2.555794 -0.314919 43 6 0 -2.765467 1.406483 -0.071534 44 6 0 -4.124409 1.261402 0.167583 45 6 0 -4.842734 2.482072 0.133779 46 1 0 -4.590217 0.316039 0.404175 47 6 0 -4.036105 3.558494 -0.133614 48 1 0 -5.910324 2.556622 0.308540 49 16 0 -2.383208 3.107691 -0.318944 50 1 0 -4.320304 4.599770 -0.212664 51 6 0 -0.635174 -1.643910 -0.371806 52 1 0 4.321807 -4.598983 0.212290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2018742 0.1201730 0.0786600 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 2963.4900460485 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000011 0.000023 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) = -1909.12396101 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 0.000031262 -0.000027089 0.000008740 2 6 -0.000007578 0.000000269 -0.000003463 3 6 -0.000017455 0.000005324 0.000004654 4 7 -0.000032998 0.000066762 0.000001879 5 8 -0.000010543 0.000036845 0.000015430 6 6 -0.000030129 -0.000037553 0.000001901 7 6 0.000004065 0.000025643 0.000001342 8 1 0.000006359 -0.000000549 0.000004498 9 1 0.000005251 0.000000955 -0.000005250 10 6 -0.000004862 -0.000005334 -0.000004066 11 1 0.000004380 0.000000470 0.000004118 12 1 0.000003281 -0.000002678 0.000001395 13 1 0.000001387 -0.000001118 0.000001229 14 6 -0.000002101 -0.000013544 0.000001575 15 1 0.000001002 -0.000005987 0.000006829 16 1 0.000005047 -0.000005782 0.000009672 17 1 -0.000004364 -0.000001870 -0.000001746 18 1 0.000001593 -0.000001357 0.000003062 19 6 0.000034760 -0.000031968 0.000009809 20 7 -0.000030658 0.000039533 -0.000001592 21 6 0.000007467 -0.000027334 0.000007713 22 8 -0.000006827 0.000017736 -0.000004038 23 6 0.000005415 -0.000005615 -0.000005335 24 6 0.000001110 0.000002800 -0.000005759 25 1 -0.000004343 0.000000777 -0.000003599 26 1 -0.000007141 0.000011245 0.000005502 27 6 -0.000001589 0.000003370 -0.000000432 28 1 -0.000001597 0.000001247 -0.000002244 29 1 -0.000001238 0.000001140 -0.000002226 30 1 -0.000001017 0.000001996 -0.000001820 31 6 -0.000001751 0.000001773 0.000001831 32 1 -0.000003731 0.000001991 -0.000000572 33 1 -0.000001896 0.000001736 -0.000002554 34 1 -0.000001294 0.000000689 -0.000002158 35 1 -0.000000058 0.000000153 -0.000001700 36 6 0.000004763 0.000026566 0.000008828 37 6 0.000001830 -0.000006519 -0.000003543 38 16 -0.000007732 -0.000012467 -0.000017351 39 6 0.000007421 0.000005543 0.000011550 40 6 -0.000001307 -0.000001395 -0.000002845 41 1 0.000002658 -0.000009627 -0.000001648 42 1 0.000000655 0.000002461 -0.000002094 43 6 0.000020339 0.000079746 -0.000016597 44 6 -0.000031369 -0.000006966 0.000005498 45 6 0.000019194 -0.000042031 0.000001274 46 1 0.000001263 0.000001574 -0.000001530 47 6 -0.000004484 0.000027499 -0.000001407 48 1 -0.000003432 0.000004924 -0.000000961 49 16 -0.000014341 -0.000048494 0.000013521 50 1 0.000003534 -0.000005048 -0.000004607 51 6 0.000060482 -0.000072258 -0.000032927 52 1 0.000001317 0.000001815 0.000002214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079746 RMS 0.000017037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048013 RMS 0.000009240 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.30D-07 DEPred=-1.37D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 8.35D-03 DXMaxT set to 2.31D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 -1 0 Eigenvalues --- 0.00087 0.00228 0.00238 0.00287 0.00297 Eigenvalues --- 0.00322 0.00323 0.00342 0.00459 0.01207 Eigenvalues --- 0.01335 0.01353 0.01461 0.01477 0.01609 Eigenvalues --- 0.01705 0.01763 0.01793 0.01811 0.01998 Eigenvalues --- 0.02023 0.02072 0.02089 0.02114 0.02166 Eigenvalues --- 0.02237 0.02252 0.02380 0.02829 0.03047 Eigenvalues --- 0.03378 0.03507 0.03885 0.04239 0.04447 Eigenvalues --- 0.04565 0.04591 0.05003 0.05010 0.05100 Eigenvalues --- 0.05167 0.05335 0.05379 0.05393 0.05395 Eigenvalues --- 0.05483 0.05484 0.05533 0.05540 0.06369 Eigenvalues --- 0.06834 0.09724 0.09755 0.13327 0.13423 Eigenvalues --- 0.14024 0.15748 0.15917 0.15988 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16016 0.16052 0.16087 0.17196 0.17364 Eigenvalues --- 0.17696 0.18071 0.19821 0.22064 0.22193 Eigenvalues --- 0.22462 0.23257 0.23604 0.23784 0.24204 Eigenvalues --- 0.24425 0.24859 0.24915 0.25053 0.25162 Eigenvalues --- 0.25175 0.25741 0.26110 0.27431 0.28402 Eigenvalues --- 0.28787 0.28925 0.28949 0.29070 0.29088 Eigenvalues --- 0.29785 0.32002 0.32278 0.33852 0.33879 Eigenvalues --- 0.33889 0.33999 0.34048 0.34092 0.34098 Eigenvalues --- 0.34103 0.34113 0.34121 0.34158 0.34164 Eigenvalues --- 0.34182 0.34189 0.34262 0.34287 0.34547 Eigenvalues --- 0.34818 0.35046 0.35401 0.35468 0.35548 Eigenvalues --- 0.35728 0.35781 0.35882 0.36327 0.36638 Eigenvalues --- 0.36993 0.37113 0.38218 0.38436 0.38859 Eigenvalues --- 0.40465 0.41343 0.42024 0.42447 0.43755 Eigenvalues --- 0.45022 0.45409 0.45476 0.45723 0.49252 Eigenvalues --- 0.49383 0.59375 0.73715 0.90595 0.94660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.17826020D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04789 0.31780 -0.63706 0.17817 0.09321 Iteration 1 RMS(Cart)= 0.00107592 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62719 -0.00001 -0.00004 -0.00002 -0.00006 2.62713 R2 2.64600 0.00000 0.00000 -0.00002 -0.00002 2.64598 R3 2.73544 0.00002 0.00002 0.00002 0.00004 2.73548 R4 2.68810 0.00000 0.00000 -0.00001 -0.00001 2.68809 R5 2.73754 -0.00001 0.00000 -0.00002 -0.00002 2.73752 R6 2.62702 0.00001 0.00002 0.00004 0.00006 2.62708 R7 2.73748 0.00000 -0.00001 0.00001 0.00000 2.73748 R8 2.76820 0.00003 0.00012 0.00001 0.00013 2.76833 R9 2.71570 0.00005 0.00007 0.00003 0.00011 2.71581 R10 2.31662 -0.00004 0.00001 -0.00002 -0.00002 2.31660 R11 2.91925 0.00001 -0.00001 -0.00002 -0.00003 2.91922 R12 2.07095 0.00000 -0.00001 0.00000 -0.00001 2.07094 R13 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R14 2.90148 0.00000 0.00001 0.00001 0.00002 2.90151 R15 2.89868 0.00000 -0.00001 -0.00001 -0.00002 2.89865 R16 2.07007 0.00000 -0.00002 0.00002 0.00000 2.07006 R17 2.07594 0.00000 0.00000 -0.00001 0.00000 2.07594 R18 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 R19 2.07167 0.00000 0.00000 0.00000 0.00000 2.07167 R20 2.07519 -0.00001 0.00002 -0.00002 0.00000 2.07519 R21 2.07009 -0.00001 0.00000 -0.00001 0.00000 2.07009 R22 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R23 2.71610 -0.00003 -0.00002 -0.00005 -0.00007 2.71603 R24 2.31651 0.00002 -0.00001 0.00001 0.00000 2.31652 R25 2.64580 0.00004 0.00003 0.00004 0.00008 2.64588 R26 2.76835 0.00000 -0.00001 0.00000 -0.00001 2.76834 R27 2.73552 0.00001 -0.00001 -0.00001 -0.00001 2.73550 R28 2.91918 0.00000 0.00001 0.00001 0.00002 2.91920 R29 2.07097 0.00000 0.00000 -0.00001 -0.00001 2.07096 R30 2.06207 -0.00001 -0.00001 -0.00002 -0.00003 2.06204 R31 2.90152 0.00000 0.00000 0.00000 0.00000 2.90152 R32 2.89869 0.00000 0.00000 -0.00001 -0.00001 2.89868 R33 2.07006 0.00000 0.00000 0.00001 0.00001 2.07006 R34 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 R35 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 R36 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 R37 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 R38 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R39 2.07008 0.00000 0.00000 0.00000 0.00000 2.07008 R40 2.62187 0.00001 0.00002 0.00002 0.00004 2.62191 R41 3.32745 0.00001 0.00004 0.00007 0.00011 3.32757 R42 2.67723 0.00000 -0.00001 -0.00001 -0.00002 2.67721 R43 2.04118 -0.00001 -0.00001 -0.00002 -0.00003 2.04115 R44 3.25653 0.00000 -0.00001 -0.00001 -0.00002 3.25651 R45 2.59171 -0.00001 0.00000 -0.00001 -0.00001 2.59170 R46 2.04514 0.00000 0.00000 0.00000 0.00000 2.04515 R47 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R48 2.62185 0.00002 0.00003 0.00001 0.00004 2.62189 R49 3.32798 -0.00004 -0.00014 -0.00008 -0.00022 3.32776 R50 2.67726 -0.00002 -0.00001 -0.00002 -0.00003 2.67724 R51 2.04114 0.00000 0.00000 0.00001 0.00001 2.04114 R52 2.59164 0.00002 0.00002 0.00002 0.00003 2.59167 R53 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R54 3.25650 0.00000 0.00000 0.00000 0.00000 3.25650 R55 2.04516 0.00000 0.00000 -0.00001 0.00000 2.04516 A1 1.86710 0.00001 0.00002 0.00000 0.00002 1.86712 A2 2.23407 -0.00001 0.00009 0.00002 0.00011 2.23417 A3 2.18201 0.00000 -0.00011 -0.00002 -0.00013 2.18189 A4 1.91343 0.00001 0.00003 0.00001 0.00004 1.91347 A5 2.48349 -0.00001 -0.00004 -0.00001 -0.00006 2.48344 A6 1.88594 0.00000 0.00001 0.00001 0.00002 1.88596 A7 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A8 1.88598 0.00000 -0.00002 0.00000 -0.00003 1.88595 A9 2.48339 0.00000 0.00003 0.00000 0.00002 2.48341 A10 2.26902 0.00003 -0.00009 0.00003 -0.00006 2.26896 A11 1.93904 -0.00001 -0.00004 0.00000 -0.00004 1.93900 A12 2.05631 -0.00002 0.00003 -0.00003 0.00000 2.05631 A13 1.99551 0.00002 -0.00001 0.00004 0.00004 1.99555 A14 1.85993 -0.00001 0.00003 -0.00007 -0.00004 1.85989 A15 1.89499 -0.00001 -0.00011 0.00001 -0.00010 1.89489 A16 1.88286 -0.00001 0.00004 -0.00004 0.00000 1.88287 A17 1.94961 0.00001 -0.00001 0.00006 0.00005 1.94965 A18 1.87515 0.00000 0.00007 -0.00002 0.00005 1.87520 A19 1.90527 -0.00002 -0.00001 -0.00004 -0.00005 1.90521 A20 1.98808 0.00003 0.00000 0.00008 0.00007 1.98815 A21 1.84889 0.00000 -0.00003 0.00002 -0.00001 1.84888 A22 1.94128 -0.00001 0.00000 0.00001 0.00000 1.94129 A23 1.88786 0.00001 0.00001 0.00000 0.00001 1.88787 A24 1.88770 -0.00001 0.00003 -0.00006 -0.00003 1.88767 A25 1.94266 -0.00001 -0.00001 -0.00002 -0.00003 1.94263 A26 1.93374 0.00000 0.00000 0.00000 -0.00001 1.93373 A27 1.94656 0.00000 0.00001 0.00001 0.00002 1.94658 A28 1.87585 0.00000 0.00000 0.00002 0.00002 1.87587 A29 1.88241 0.00000 0.00000 0.00000 0.00000 1.88241 A30 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A31 1.95029 0.00001 0.00001 0.00004 0.00005 1.95034 A32 1.95244 0.00000 0.00000 -0.00001 -0.00001 1.95242 A33 1.92516 0.00000 -0.00001 -0.00001 -0.00003 1.92514 A34 1.88848 0.00000 0.00002 -0.00003 0.00000 1.88848 A35 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D48 -1.10964 -0.00001 -0.00001 -0.00014 -0.00015 -1.10979 D49 3.08727 -0.00001 0.00000 -0.00015 -0.00015 3.08711 D50 0.99359 -0.00001 0.00000 -0.00015 -0.00016 0.99343 D51 1.09876 0.00001 -0.00002 -0.00007 -0.00009 1.09866 D52 -0.98753 0.00001 -0.00001 -0.00008 -0.00009 -0.98762 D53 -3.08120 0.00001 -0.00002 -0.00008 -0.00010 -3.08130 D54 -3.11378 0.00000 0.00002 -0.00015 -0.00013 -3.11390 D55 1.08313 0.00000 0.00003 -0.00015 -0.00012 1.08301 D56 -1.01055 0.00000 0.00003 -0.00016 -0.00013 -1.01068 D57 1.22784 0.00000 -0.00011 0.00031 0.00021 1.22805 D58 -0.89264 0.00000 -0.00015 0.00033 0.00018 -0.89246 D59 -2.98236 0.00000 -0.00014 0.00033 0.00019 -2.98217 D60 -0.93422 0.00000 -0.00009 0.00031 0.00022 -0.93400 D61 -3.05470 0.00000 -0.00013 0.00033 0.00019 -3.05451 D62 1.13876 0.00000 -0.00013 0.00033 0.00020 1.13896 D63 -3.00497 0.00000 -0.00012 0.00035 0.00022 -3.00474 D64 1.15773 0.00000 -0.00016 0.00036 0.00020 1.15793 D65 -0.93199 0.00000 -0.00016 0.00037 0.00021 -0.93178 D66 -0.03444 0.00000 0.00004 -0.00008 -0.00004 -0.03448 D67 -2.98847 -0.00001 -0.00014 -0.00021 -0.00034 -2.98881 D68 3.09748 0.00000 0.00017 0.00010 0.00027 3.09775 D69 0.14345 0.00000 -0.00001 -0.00003 -0.00004 0.14342 D70 0.02227 0.00000 0.00001 0.00006 0.00008 0.02234 D71 -3.11492 0.00000 -0.00002 0.00006 0.00004 -3.11488 D72 2.94693 0.00000 0.00020 0.00018 0.00038 2.94731 D73 -0.19025 0.00000 0.00017 0.00018 0.00034 -0.18991 D74 -1.29796 0.00000 -0.00016 -0.00031 -0.00047 -1.29844 D75 0.78060 0.00000 -0.00020 -0.00039 -0.00059 0.78001 D76 2.79562 0.00000 -0.00021 -0.00040 -0.00062 2.79500 D77 2.07270 0.00000 -0.00037 -0.00045 -0.00082 2.07188 D78 -2.13193 0.00000 -0.00040 -0.00053 -0.00093 -2.13286 D79 -0.11691 0.00000 -0.00042 -0.00054 -0.00096 -0.11787 D80 2.74689 0.00000 0.00055 0.00068 0.00122 2.74812 D81 -0.37194 0.00001 0.00056 0.00081 0.00137 -0.37057 D82 -0.40005 0.00000 0.00059 0.00068 0.00127 -0.39878 D83 2.76430 0.00001 0.00060 0.00081 0.00141 2.76571 D84 3.03088 0.00000 -0.00003 -0.00007 -0.00010 3.03078 D85 -1.07092 0.00000 -0.00002 -0.00004 -0.00006 -1.07098 D86 1.00173 0.00000 -0.00002 -0.00005 -0.00007 1.00166 D87 0.96522 0.00000 0.00003 0.00002 0.00005 0.96527 D88 -3.13658 0.00000 0.00004 0.00005 0.00009 -3.13650 D89 -1.06393 0.00000 0.00004 0.00004 0.00008 -1.06385 D90 -1.09182 0.00000 0.00004 0.00004 0.00007 -1.09175 D91 1.08956 0.00000 0.00005 0.00006 0.00011 1.08967 D92 -3.12097 0.00000 0.00005 0.00005 0.00010 -3.12087 D93 -0.99313 0.00000 0.00002 0.00000 0.00002 -0.99312 D94 -3.08682 0.00000 0.00001 0.00000 0.00002 -3.08681 D95 1.11008 0.00000 0.00002 0.00000 0.00002 1.11010 D96 3.08151 0.00000 0.00000 -0.00002 -0.00002 3.08149 D97 0.98781 0.00000 0.00000 -0.00002 -0.00002 0.98779 D98 -1.09847 0.00000 0.00000 -0.00002 -0.00002 -1.09849 D99 1.01104 0.00000 0.00000 -0.00003 -0.00003 1.01101 D100 -1.08266 0.00000 0.00000 -0.00003 -0.00003 -1.08268 D101 3.11425 0.00000 0.00000 -0.00002 -0.00003 3.11422 D102 -1.22826 0.00000 0.00003 0.00003 0.00006 -1.22820 D103 2.98194 0.00000 0.00003 0.00002 0.00005 2.98199 D104 0.89226 0.00000 0.00003 0.00002 0.00005 0.89232 D105 0.93375 0.00000 0.00004 0.00006 0.00010 0.93384 D106 -1.13923 0.00000 0.00004 0.00005 0.00008 -1.13915 D107 3.05428 0.00000 0.00004 0.00005 0.00009 3.05436 D108 3.00441 0.00000 0.00004 0.00006 0.00009 3.00451 D109 0.93143 0.00000 0.00003 0.00005 0.00008 0.93151 D110 -1.15824 0.00000 0.00004 0.00005 0.00009 -1.15816 D111 -3.13517 0.00000 0.00001 -0.00021 -0.00020 -3.13537 D112 -0.04161 0.00000 0.00001 -0.00002 -0.00001 -0.04163 D113 -0.01458 -0.00001 0.00000 -0.00033 -0.00033 -0.01491 D114 3.07898 -0.00001 0.00000 -0.00015 -0.00015 3.07883 D115 -3.13880 0.00000 0.00002 0.00025 0.00027 -3.13853 D116 0.02118 0.00001 0.00003 0.00035 0.00038 0.02156 D117 -0.00247 0.00000 -0.00004 0.00012 0.00008 -0.00239 D118 3.13050 0.00000 0.00000 0.00014 0.00013 3.13063 D119 -3.09643 0.00000 -0.00004 -0.00007 -0.00011 -3.09653 D120 0.03655 0.00000 0.00000 -0.00005 -0.00006 0.03649 D121 -0.02316 -0.00001 -0.00005 -0.00029 -0.00035 -0.02351 D122 3.13972 0.00000 -0.00001 -0.00013 -0.00013 3.13958 D123 0.01900 0.00001 0.00006 0.00016 0.00022 0.01922 D124 -3.11396 0.00001 0.00003 0.00014 0.00017 -3.11379 D125 3.13715 0.00000 0.00001 -0.00003 -0.00001 3.13713 D126 0.00419 0.00000 -0.00003 -0.00004 -0.00007 0.00412 D127 3.13534 0.00000 0.00008 -0.00011 -0.00003 3.13531 D128 0.04166 0.00000 -0.00003 0.00005 0.00002 0.04168 D129 0.01471 0.00000 0.00011 -0.00008 0.00003 0.01473 D130 -3.07898 0.00000 0.00000 0.00008 0.00008 -3.07889 D131 3.13859 0.00000 0.00003 -0.00003 0.00000 3.13859 D132 -0.02134 0.00000 0.00000 -0.00006 -0.00006 -0.02139 D133 0.00246 0.00000 -0.00020 0.00023 0.00003 0.00248 D134 -3.13053 0.00000 0.00001 0.00005 0.00006 -3.13047 D135 3.09655 0.00000 -0.00009 0.00006 -0.00003 3.09652 D136 -0.03644 0.00000 0.00011 -0.00011 0.00000 -0.03644 D137 -0.01912 0.00000 0.00020 -0.00027 -0.00007 -0.01919 D138 -3.13701 0.00000 0.00014 -0.00017 -0.00003 -3.13704 D139 3.11386 0.00000 -0.00001 -0.00009 -0.00010 3.11376 D140 -0.00404 0.00000 -0.00006 0.00001 -0.00006 -0.00410 D141 0.02332 0.00000 -0.00011 0.00019 0.00007 0.02339 D142 -3.13979 0.00000 -0.00006 0.00010 0.00004 -3.13975 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005518 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-6.655486D-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 -1.706848 0.420202 -0.114732 2 6 0 -0.342939 0.619569 0.066125 3 6 0 0.342843 -0.619707 -0.065513 4 7 0 -1.891254 -0.945739 -0.361189 5 8 0 -0.550640 -2.842646 -0.612908 6 6 0 -3.077583 -1.666368 -0.829545 7 6 0 -3.613459 -2.722758 0.162036 8 1 0 -2.784810 -2.185886 -1.748984 9 1 0 -3.844431 -0.937222 -1.095906 10 6 0 -4.748625 -3.511387 -0.506508 11 1 0 -5.602331 -2.860957 -0.740846 12 1 0 -5.112058 -4.306101 0.154607 13 1 0 -4.417076 -3.980333 -1.440316 14 6 0 -4.059900 -2.140926 1.509260 15 1 0 -2.781705 -3.411347 0.346421 16 1 0 -4.979510 -1.548663 1.411970 17 1 0 -3.287992 -1.503719 1.954369 18 1 0 -4.274068 -2.947652 2.219703 19 6 0 0.634986 1.643667 0.371781 20 7 0 1.891305 0.945618 0.361181 21 6 0 1.706785 -0.420270 0.114828 22 8 0 0.550727 2.842561 0.613143 23 6 0 3.077715 1.666094 0.829584 24 6 0 3.613497 2.722962 -0.161524 25 1 0 2.785193 2.185208 1.749347 26 1 0 3.844603 0.936806 1.095482 27 6 0 4.749342 3.510586 0.507069 28 1 0 4.418556 3.978714 1.441561 29 1 0 5.112599 4.305840 -0.153490 30 1 0 5.602968 2.859621 0.740196 31 6 0 4.059021 2.142125 -1.509497 32 1 0 2.781962 3.412059 -0.344995 33 1 0 4.978540 1.549559 -1.413301 34 1 0 4.272927 2.949396 -2.219397 35 1 0 3.286685 1.505480 -1.954657 36 6 0 2.765249 -1.406763 0.070871 37 6 0 4.123881 -1.261317 -0.169950 38 16 0 2.383722 -3.107721 0.319564 39 6 0 4.036548 -3.558258 0.132887 40 6 0 4.842566 -2.481741 -0.136124 41 1 0 4.589002 -0.315894 -0.407684 42 1 0 5.909990 -2.556204 -0.311969 43 6 0 -2.765381 1.406617 -0.071147 44 6 0 -4.124232 1.261281 0.168450 45 6 0 -4.842757 2.481819 0.134685 46 1 0 -4.589724 0.315847 0.405391 47 6 0 -4.036392 3.558342 -0.133184 48 1 0 -5.910291 2.556293 0.309828 49 16 0 -2.383483 3.107737 -0.318899 50 1 0 -4.320721 4.599572 -0.212353 51 6 0 -0.635030 -1.643726 -0.371498 52 1 0 4.321088 -4.599394 0.212431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2018738 0.1201739 0.0786592 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 2963.4941534473 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000002 0.000007 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) = -1909.12396108 A.U. after 8 cycles NFock= 8 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 -0.000007454 -0.000034241 0.000020482 2 6 0.000002800 0.000012065 -0.000001075 3 6 -0.000014924 0.000011110 -0.000009739 4 7 -0.000017568 0.000030795 -0.000019978 5 8 -0.000006805 0.000024582 -0.000001599 6 6 0.000003752 -0.000009663 0.000013485 7 6 0.000001915 0.000015496 -0.000008188 8 1 0.000000426 -0.000003912 -0.000001105 9 1 0.000001132 -0.000004547 -0.000007011 10 6 -0.000001680 -0.000003023 0.000000977 11 1 0.000003020 -0.000000410 0.000003505 12 1 0.000002243 -0.000002582 0.000001545 13 1 0.000002322 -0.000001306 0.000001431 14 6 -0.000006891 -0.000010156 0.000007480 15 1 0.000000763 -0.000005333 0.000006241 16 1 0.000005878 -0.000004377 0.000006045 17 1 -0.000002496 -0.000002131 -0.000000274 18 1 0.000002429 0.000000439 0.000003165 19 6 0.000016918 -0.000027773 -0.000024595 20 7 -0.000017742 0.000015904 0.000017348 21 6 0.000004537 -0.000012741 -0.000007527 22 8 -0.000005482 0.000017478 0.000010060 23 6 0.000003365 -0.000002277 -0.000004639 24 6 0.000000672 0.000000205 -0.000003583 25 1 -0.000002633 0.000000844 -0.000003496 26 1 -0.000000564 0.000002272 0.000001393 27 6 -0.000002067 0.000002156 -0.000001332 28 1 -0.000001342 0.000001529 -0.000001904 29 1 -0.000001357 0.000001489 -0.000002116 30 1 -0.000001101 0.000002103 -0.000001798 31 6 -0.000001453 0.000000845 0.000000093 32 1 -0.000003107 0.000001803 -0.000000924 33 1 -0.000001387 0.000001294 -0.000001425 34 1 -0.000001178 0.000000611 -0.000001866 35 1 -0.000000279 0.000000394 -0.000000996 36 6 0.000003471 0.000016550 -0.000015960 37 6 0.000000695 -0.000000331 0.000012674 38 16 -0.000001978 -0.000008784 0.000016128 39 6 0.000000600 0.000002614 -0.000009653 40 6 0.000001759 0.000000851 0.000001514 41 1 0.000002358 0.000000692 0.000000867 42 1 0.000001124 0.000003057 0.000000133 43 6 0.000019045 0.000037436 -0.000007509 44 6 -0.000011908 -0.000004411 0.000004704 45 6 0.000014705 -0.000018538 -0.000002353 46 1 -0.000001203 0.000002896 -0.000001379 47 6 -0.000002508 0.000017047 0.000005563 48 1 -0.000004268 -0.000000674 -0.000002758 49 16 -0.000004841 -0.000015691 0.000000148 50 1 -0.000002012 -0.000005921 -0.000002213 51 6 0.000029400 -0.000046961 0.000012830 52 1 0.000000902 0.000001225 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046961 RMS 0.000010345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033129 RMS 0.000005375 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -6.63D-08 DEPred=-6.66D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 4.21D-03 DXMaxT set to 2.31D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00079 0.00227 0.00236 0.00263 0.00297 Eigenvalues --- 0.00312 0.00323 0.00327 0.00453 0.01184 Eigenvalues --- 0.01336 0.01342 0.01453 0.01476 0.01610 Eigenvalues --- 0.01723 0.01771 0.01795 0.01935 0.02005 Eigenvalues --- 0.02024 0.02077 0.02100 0.02146 0.02193 Eigenvalues --- 0.02244 0.02259 0.02750 0.03026 0.03215 Eigenvalues --- 0.03447 0.03531 0.04041 0.04280 0.04445 Eigenvalues --- 0.04564 0.04592 0.05004 0.05022 0.05105 Eigenvalues --- 0.05169 0.05335 0.05391 0.05394 0.05401 Eigenvalues --- 0.05483 0.05484 0.05530 0.05536 0.06358 Eigenvalues --- 0.06844 0.09723 0.09760 0.13335 0.13442 Eigenvalues --- 0.13981 0.15404 0.15912 0.15988 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16016 0.16048 0.16088 0.17207 0.17365 Eigenvalues --- 0.17861 0.18202 0.18904 0.21712 0.22076 Eigenvalues --- 0.22236 0.22647 0.23564 0.23804 0.24288 Eigenvalues --- 0.24423 0.24861 0.24893 0.25048 0.25163 Eigenvalues --- 0.25302 0.25422 0.25885 0.27628 0.28410 Eigenvalues --- 0.28841 0.28928 0.28962 0.29070 0.29088 Eigenvalues --- 0.29697 0.32033 0.32280 0.33852 0.33881 Eigenvalues --- 0.33887 0.33969 0.34048 0.34092 0.34097 Eigenvalues --- 0.34103 0.34113 0.34121 0.34158 0.34164 Eigenvalues --- 0.34185 0.34189 0.34265 0.34359 0.34576 Eigenvalues --- 0.34855 0.35103 0.35350 0.35468 0.35542 Eigenvalues --- 0.35728 0.35769 0.35845 0.36028 0.36367 Eigenvalues --- 0.36742 0.37295 0.37843 0.38433 0.38993 Eigenvalues --- 0.40471 0.41411 0.42083 0.42298 0.43860 Eigenvalues --- 0.44979 0.45412 0.45493 0.45614 0.49239 Eigenvalues --- 0.49291 0.59117 0.74076 0.90816 0.93342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.59418303D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98410 0.27369 -0.34613 -0.03841 0.12675 Iteration 1 RMS(Cart)= 0.00051704 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62713 0.00000 -0.00002 0.00000 -0.00003 2.62710 R2 2.64598 0.00000 -0.00002 -0.00002 -0.00003 2.64595 R3 2.73548 0.00001 0.00002 0.00001 0.00003 2.73551 R4 2.68809 0.00000 0.00000 -0.00001 -0.00001 2.68808 R5 2.73752 -0.00001 0.00000 -0.00002 -0.00002 2.73750 R6 2.62708 0.00001 0.00001 0.00002 0.00003 2.62711 R7 2.73748 0.00000 0.00001 -0.00001 0.00000 2.73748 R8 2.76833 0.00000 0.00005 -0.00001 0.00005 2.76838 R9 2.71581 0.00002 0.00006 0.00004 0.00010 2.71591 R10 2.31660 -0.00002 -0.00001 -0.00002 -0.00003 2.31657 R11 2.91922 0.00001 -0.00001 0.00000 -0.00001 2.91921 R12 2.07094 0.00000 -0.00001 0.00001 0.00000 2.07094 R13 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R14 2.90151 0.00000 0.00001 0.00001 0.00001 2.90152 R15 2.89865 0.00001 -0.00001 0.00001 0.00000 2.89865 R16 2.07006 0.00000 0.00000 0.00001 0.00001 2.07007 R17 2.07594 0.00000 0.00000 0.00000 0.00000 2.07593 R18 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 R19 2.07167 0.00000 0.00000 0.00000 0.00000 2.07167 R20 2.07519 -0.00001 0.00000 -0.00001 -0.00001 2.07518 R21 2.07009 0.00000 0.00000 0.00000 -0.00001 2.07008 R22 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R23 2.71603 -0.00002 -0.00003 -0.00004 -0.00007 2.71596 R24 2.31652 0.00002 0.00000 0.00002 0.00002 2.31653 R25 2.64588 0.00001 0.00002 0.00002 0.00004 2.64592 R26 2.76834 0.00000 0.00000 -0.00001 -0.00001 2.76833 R27 2.73550 0.00000 0.00000 -0.00001 -0.00001 2.73549 R28 2.91920 0.00000 0.00001 0.00000 0.00001 2.91921 R29 2.07096 0.00000 0.00000 -0.00001 -0.00001 2.07096 R30 2.06204 0.00000 0.00000 -0.00001 -0.00001 2.06203 R31 2.90152 0.00000 0.00000 0.00000 0.00000 2.90152 R32 2.89868 0.00000 0.00000 0.00000 -0.00001 2.89867 R33 2.07006 0.00000 0.00000 0.00001 0.00001 2.07007 R34 2.07168 0.00000 0.00000 0.00000 0.00000 2.07167 R35 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 R36 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 R37 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 R38 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R39 2.07008 0.00000 0.00000 0.00000 0.00000 2.07008 R40 2.62191 0.00000 0.00000 0.00001 0.00001 2.62192 R41 3.32757 0.00001 0.00002 0.00006 0.00007 3.32764 R42 2.67721 0.00000 0.00000 -0.00001 -0.00001 2.67720 R43 2.04115 0.00000 0.00000 -0.00001 -0.00001 2.04114 R44 3.25651 0.00000 0.00000 0.00000 0.00000 3.25651 R45 2.59170 0.00000 0.00000 0.00000 0.00000 2.59169 R46 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 R47 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R48 2.62189 0.00000 0.00002 0.00001 0.00003 2.62192 R49 3.32776 -0.00001 -0.00009 -0.00004 -0.00013 3.32763 R50 2.67724 -0.00001 -0.00002 -0.00001 -0.00003 2.67721 R51 2.04114 0.00000 0.00000 -0.00001 0.00000 2.04114 R52 2.59167 0.00000 0.00002 0.00001 0.00002 2.59169 R53 2.04915 0.00000 0.00000 0.00000 0.00001 2.04916 R54 3.25650 0.00000 0.00000 0.00001 0.00000 3.25650 R55 2.04516 0.00000 0.00000 -0.00001 -0.00001 2.04515 A1 1.86712 0.00000 0.00002 0.00000 0.00001 1.86713 A2 2.23417 -0.00003 0.00004 -0.00006 -0.00002 2.23416 A3 2.18189 0.00003 -0.00006 0.00006 0.00000 2.18189 A4 1.91347 0.00000 0.00001 0.00001 0.00002 1.91349 A5 2.48344 -0.00001 -0.00002 -0.00001 -0.00003 2.48341 A6 1.88596 0.00000 0.00001 0.00000 0.00001 1.88597 A7 1.91348 0.00000 -0.00001 0.00001 0.00000 1.91347 A8 1.88595 0.00000 0.00000 0.00000 0.00000 1.88595 A9 2.48341 0.00000 0.00001 -0.00001 0.00000 2.48341 A10 2.26896 0.00002 -0.00002 0.00008 0.00006 2.26902 A11 1.93900 -0.00001 -0.00001 0.00000 -0.00001 1.93899 A12 2.05631 -0.00002 0.00001 -0.00003 -0.00002 2.05629 A13 1.99555 0.00001 0.00003 0.00003 0.00006 1.99561 A14 1.85989 0.00000 -0.00004 0.00001 -0.00003 1.85986 A15 1.89489 0.00000 -0.00002 -0.00001 -0.00004 1.89485 A16 1.88287 -0.00001 0.00000 -0.00004 -0.00004 1.88282 A17 1.94965 0.00000 0.00002 0.00003 0.00005 1.94971 A18 1.87520 0.00000 0.00002 -0.00003 -0.00001 1.87519 A19 1.90521 -0.00001 -0.00003 -0.00002 -0.00005 1.90516 A20 1.98815 0.00002 0.00004 0.00009 0.00013 1.98828 A21 1.84888 0.00000 -0.00001 0.00001 0.00000 1.84888 A22 1.94129 -0.00001 0.00000 -0.00001 -0.00001 1.94128 A23 1.88787 0.00000 0.00000 -0.00002 -0.00001 1.88786 A24 1.88767 -0.00001 -0.00001 -0.00005 -0.00006 1.88760 A25 1.94263 0.00000 -0.00002 -0.00001 -0.00003 1.94259 A26 1.93373 0.00000 0.00000 0.00001 0.00000 1.93373 A27 1.94658 0.00000 0.00001 -0.00001 0.00001 1.94659 A28 1.87587 0.00000 0.00001 0.00001 0.00002 1.87589 A29 1.88241 0.00000 0.00000 0.00001 0.00001 1.88242 A30 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A31 1.95034 0.00001 0.00003 0.00003 0.00006 1.95039 A32 1.95242 0.00000 0.00000 -0.00001 -0.00001 1.95242 A33 1.92514 0.00000 -0.00001 0.00000 -0.00002 1.92512 A34 1.88848 0.00000 0.00000 -0.00001 -0.00002 1.88846 A35 1.86580 0.00000 -0.00001 0.00001 -0.00001 1.86580 A36 1.87805 0.00000 0.00001 -0.00001 -0.00001 1.87804 A37 1.81850 0.00000 0.00000 0.00001 0.00001 1.81851 A38 2.32752 0.00000 -0.00002 -0.00001 -0.00002 2.32749 A39 2.13712 0.00000 0.00002 0.00000 0.00001 2.13713 A40 1.93896 0.00000 0.00001 0.00001 0.00002 1.93898 A41 2.05634 0.00000 0.00000 -0.00006 -0.00006 2.05628 A42 2.26890 0.00000 0.00001 0.00007 0.00009 2.26899 A43 1.86719 0.00000 -0.00001 -0.00003 -0.00003 1.86716 A44 2.23406 0.00001 0.00000 -0.00001 -0.00001 2.23405 A45 2.18193 0.00000 0.00000 0.00004 0.00005 2.18197 A46 1.99569 -0.00001 0.00000 -0.00004 -0.00004 1.99565 A47 1.85995 0.00000 -0.00001 -0.00004 -0.00005 1.85990 A48 1.89483 0.00000 0.00002 0.00004 0.00006 1.89489 A49 1.88280 0.00000 -0.00001 0.00000 -0.00001 1.88279 A50 1.94963 0.00000 0.00001 0.00004 0.00005 1.94968 A51 1.87514 0.00000 -0.00001 0.00000 -0.00001 1.87513 A52 1.90514 0.00000 0.00000 0.00001 0.00001 1.90515 A53 1.98831 0.00000 0.00001 -0.00001 0.00000 1.98831 A54 1.84892 0.00000 -0.00001 -0.00001 -0.00002 1.84890 A55 1.94125 0.00000 0.00000 0.00001 0.00001 1.94127 A56 1.88787 0.00000 0.00000 -0.00001 -0.00001 1.88786 A57 1.88756 0.00000 0.00000 0.00001 0.00001 1.88757 A58 1.94660 0.00000 0.00000 0.00000 -0.00001 1.94659 A59 1.93374 0.00000 0.00000 0.00000 0.00000 1.93374 A60 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A61 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A62 1.88242 0.00000 0.00000 0.00000 0.00000 1.88242 A63 1.87590 0.00000 0.00000 0.00000 0.00000 1.87589 A64 1.95040 0.00000 0.00000 0.00000 0.00000 1.95041 A65 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A66 1.95240 0.00000 0.00000 0.00000 0.00001 1.95240 A67 1.86581 0.00000 0.00000 0.00001 0.00000 1.86581 A68 1.88847 0.00000 0.00000 -0.00001 -0.00001 1.88846 A69 1.87804 0.00000 0.00000 0.00000 0.00000 1.87804 A70 2.27818 0.00001 0.00003 0.00005 0.00008 2.27826 A71 2.08930 0.00000 -0.00002 -0.00003 -0.00005 2.08925 A72 1.91553 0.00000 -0.00001 -0.00002 -0.00003 1.91550 A73 1.98483 0.00000 0.00001 0.00001 0.00002 1.98485 A74 2.15511 0.00000 0.00001 0.00002 0.00003 2.15515 A75 2.14221 0.00000 -0.00001 -0.00004 -0.00006 2.14215 A76 1.60024 0.00000 0.00000 0.00000 0.00000 1.60023 A77 1.96028 0.00000 0.00000 0.00001 0.00001 1.96029 A78 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A79 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A80 1.96354 0.00000 0.00000 0.00000 0.00000 1.96355 A81 2.15873 0.00000 0.00000 -0.00001 -0.00001 2.15872 A82 2.16088 0.00000 0.00000 0.00001 0.00001 2.16089 A83 2.27839 0.00000 -0.00003 -0.00005 -0.00008 2.27830 A84 2.08915 0.00000 0.00001 0.00005 0.00005 2.08920 A85 1.91546 0.00000 0.00003 0.00000 0.00003 1.91550 A86 1.98489 0.00000 -0.00002 -0.00001 -0.00003 1.98485 A87 2.15514 0.00000 0.00000 0.00001 0.00001 2.15514 A88 2.14212 0.00000 0.00002 0.00001 0.00003 2.14215 A89 1.96352 0.00001 0.00000 0.00002 0.00002 1.96354 A90 2.15870 0.00000 0.00002 0.00000 0.00003 2.15873 A91 2.16093 0.00000 -0.00002 -0.00002 -0.00005 2.16089 A92 1.96033 -0.00001 -0.00001 -0.00002 -0.00003 1.96030 A93 2.23320 0.00000 0.00003 0.00001 0.00004 2.23324 A94 2.08942 0.00000 -0.00002 0.00002 0.00000 2.08942 A95 1.60022 0.00000 0.00000 0.00001 0.00002 1.60024 A96 1.81855 0.00000 -0.00001 -0.00001 -0.00002 1.81853 A97 2.32742 0.00001 0.00001 0.00002 0.00004 2.32745 A98 2.13717 0.00000 -0.00001 -0.00001 -0.00002 2.13716 D1 0.00035 0.00000 -0.00004 -0.00007 -0.00011 0.00024 D2 -3.10850 0.00000 0.00010 -0.00035 -0.00025 -3.10875 D3 -3.13672 0.00000 -0.00008 0.00009 0.00001 -3.13671 D4 0.03761 0.00000 0.00006 -0.00018 -0.00013 0.03748 D5 -2.94779 0.00000 0.00014 -0.00019 -0.00005 -2.94784 D6 -0.02247 0.00000 0.00002 0.00010 0.00011 -0.02236 D7 0.18945 0.00000 0.00018 -0.00035 -0.00017 0.18929 D8 3.11477 0.00000 0.00006 -0.00006 0.00000 3.11477 D9 -2.74876 -0.00001 0.00005 -0.00019 -0.00014 -2.74890 D10 0.37006 -0.00001 0.00006 -0.00016 -0.00009 0.36997 D11 0.39811 0.00000 0.00000 0.00000 0.00000 0.39811 D12 -2.76626 0.00000 0.00002 0.00003 0.00005 -2.76621 D13 3.14119 0.00000 0.00012 -0.00009 0.00003 3.14122 D14 0.02131 0.00000 0.00004 0.00003 0.00007 0.02138 D15 -0.02146 0.00000 0.00003 0.00008 0.00011 -0.02135 D16 -3.14134 0.00000 -0.00004 0.00020 0.00016 -3.14119 D17 -3.14082 0.00000 -0.00022 0.00022 0.00001 -3.14081 D18 0.01164 0.00000 -0.00003 0.00014 0.00010 0.01175 D19 0.03321 0.00000 -0.00008 -0.00005 -0.00013 0.03308 D20 -3.09752 0.00000 0.00010 -0.00013 -0.00003 -3.09755 D21 -0.00018 0.00000 0.00004 -0.00009 -0.00005 -0.00023 D22 3.13687 0.00000 -0.00010 0.00001 -0.00008 3.13678 D23 3.10767 0.00000 0.00015 -0.00027 -0.00012 3.10755 D24 -0.03847 0.00000 0.00002 -0.00017 -0.00015 -0.03862 D25 -0.03314 0.00000 -0.00003 0.00003 0.00000 -0.03314 D26 3.09760 0.00000 -0.00006 0.00002 -0.00004 3.09756 D27 -3.14130 0.00000 -0.00014 0.00021 0.00007 -3.14123 D28 -0.01056 0.00000 -0.00017 0.00020 0.00003 -0.01053 D29 -2.07129 -0.00001 -0.00020 0.00031 0.00012 -2.07117 D30 2.13350 0.00000 -0.00018 0.00034 0.00015 2.13365 D31 0.11844 0.00000 -0.00017 0.00037 0.00020 0.11864 D32 1.29865 -0.00001 -0.00006 0.00000 -0.00006 1.29859 D33 -0.77974 0.00000 -0.00005 0.00002 -0.00002 -0.77977 D34 -2.79480 0.00000 -0.00004 0.00006 0.00002 -2.79478 D35 0.03452 0.00000 0.00001 -0.00008 -0.00007 0.03445 D36 -3.09772 0.00000 0.00003 -0.00007 -0.00004 -3.09776 D37 2.98916 0.00000 -0.00010 0.00019 0.00008 2.98925 D38 -0.14308 0.00001 -0.00008 0.00019 0.00012 -0.14296 D39 -3.03018 0.00000 -0.00005 -0.00036 -0.00041 -3.03059 D40 1.07161 0.00000 -0.00007 -0.00039 -0.00046 1.07115 D41 -1.00105 0.00000 -0.00007 -0.00039 -0.00045 -1.00150 D42 -0.96478 0.00000 -0.00009 -0.00036 -0.00044 -0.96522 D43 3.13700 0.00000 -0.00010 -0.00039 -0.00049 3.13652 D44 1.06435 0.00000 -0.00010 -0.00038 -0.00048 1.06387 D45 1.09237 0.00000 -0.00006 -0.00040 -0.00045 1.09191 D46 -1.08904 0.00000 -0.00007 -0.00043 -0.00050 -1.08953 D47 3.12150 -0.00001 -0.00007 -0.00042 -0.00049 3.12100 D48 -1.10979 -0.00001 -0.00017 -0.00002 -0.00018 -1.10998 D49 3.08711 -0.00001 -0.00016 -0.00003 -0.00019 3.08693 D50 0.99343 -0.00001 -0.00017 -0.00002 -0.00019 0.99324 D51 1.09866 0.00001 -0.00013 0.00007 -0.00006 1.09860 D52 -0.98762 0.00001 -0.00013 0.00007 -0.00006 -0.98768 D53 -3.08130 0.00001 -0.00013 0.00007 -0.00007 -3.08137 D54 -3.11390 0.00000 -0.00014 -0.00001 -0.00015 -3.11405 D55 1.08301 0.00000 -0.00014 -0.00001 -0.00015 1.08286 D56 -1.01068 0.00000 -0.00014 -0.00001 -0.00016 -1.01084 D57 1.22805 0.00000 0.00011 0.00000 0.00010 1.22815 D58 -0.89246 0.00000 0.00009 0.00000 0.00009 -0.89237 D59 -2.98217 0.00000 0.00010 0.00002 0.00012 -2.98206 D60 -0.93400 0.00000 0.00011 -0.00003 0.00008 -0.93392 D61 -3.05451 0.00000 0.00010 -0.00003 0.00006 -3.05444 D62 1.13896 0.00000 0.00010 -0.00001 0.00009 1.13906 D63 -3.00474 0.00000 0.00011 0.00003 0.00014 -3.00461 D64 1.15793 0.00000 0.00010 0.00003 0.00012 1.15806 D65 -0.93178 0.00000 0.00010 0.00005 0.00015 -0.93163 D66 -0.03448 0.00000 0.00011 -0.00001 0.00010 -0.03438 D67 -2.98881 0.00000 0.00001 -0.00015 -0.00013 -2.98895 D68 3.09775 0.00000 -0.00005 0.00007 0.00002 3.09776 D69 0.14342 -0.00001 -0.00015 -0.00007 -0.00022 0.14320 D70 0.02234 0.00000 -0.00010 0.00006 -0.00004 0.02231 D71 -3.11488 0.00000 0.00004 -0.00004 0.00000 -3.11488 D72 2.94731 0.00000 0.00002 0.00020 0.00021 2.94753 D73 -0.18991 0.00000 0.00015 0.00010 0.00025 -0.18966 D74 -1.29844 0.00000 0.00004 -0.00019 -0.00016 -1.29859 D75 0.78001 0.00000 0.00002 -0.00025 -0.00023 0.77978 D76 2.79500 0.00000 0.00001 -0.00025 -0.00024 2.79476 D77 2.07188 0.00000 -0.00008 -0.00035 -0.00043 2.07145 D78 -2.13286 0.00000 -0.00010 -0.00040 -0.00051 -2.13336 D79 -0.11787 0.00000 -0.00011 -0.00040 -0.00051 -0.11838 D80 2.74812 0.00001 0.00029 0.00048 0.00077 2.74888 D81 -0.37057 0.00000 0.00022 0.00040 0.00062 -0.36995 D82 -0.39878 0.00000 0.00013 0.00059 0.00072 -0.39806 D83 2.76571 0.00000 0.00006 0.00051 0.00058 2.76629 D84 3.03078 0.00000 -0.00008 0.00000 -0.00008 3.03070 D85 -1.07098 0.00000 -0.00007 0.00001 -0.00006 -1.07104 D86 1.00166 0.00000 -0.00007 0.00001 -0.00007 1.00160 D87 0.96527 0.00000 -0.00006 0.00007 0.00001 0.96528 D88 -3.13650 0.00000 -0.00005 0.00009 0.00004 -3.13646 D89 -1.06385 0.00000 -0.00005 0.00008 0.00003 -1.06382 D90 -1.09175 0.00000 -0.00005 0.00005 0.00000 -1.09175 D91 1.08967 0.00000 -0.00004 0.00006 0.00002 1.08969 D92 -3.12087 0.00000 -0.00004 0.00006 0.00002 -3.12085 D93 -0.99312 0.00000 0.00002 -0.00002 0.00000 -0.99312 D94 -3.08681 0.00000 0.00002 -0.00002 -0.00001 -3.08682 D95 1.11010 0.00000 0.00002 -0.00002 0.00000 1.11009 D96 3.08149 0.00000 0.00001 -0.00003 -0.00002 3.08147 D97 0.98779 0.00000 0.00001 -0.00003 -0.00002 0.98777 D98 -1.09849 0.00000 0.00001 -0.00003 -0.00002 -1.09851 D99 1.01101 0.00000 0.00001 -0.00004 -0.00003 1.01098 D100 -1.08268 0.00000 0.00001 -0.00004 -0.00003 -1.08272 D101 3.11422 0.00000 0.00001 -0.00003 -0.00003 3.11419 D102 -1.22820 0.00000 -0.00002 0.00006 0.00004 -1.22816 D103 2.98199 0.00000 -0.00002 0.00005 0.00003 2.98202 D104 0.89232 0.00000 -0.00002 0.00005 0.00003 0.89235 D105 0.93384 0.00000 -0.00001 0.00008 0.00006 0.93391 D106 -1.13915 0.00000 -0.00001 0.00007 0.00005 -1.13910 D107 3.05436 0.00000 -0.00001 0.00007 0.00006 3.05442 D108 3.00451 0.00000 -0.00001 0.00008 0.00006 3.00457 D109 0.93151 0.00000 -0.00001 0.00007 0.00005 0.93157 D110 -1.15816 0.00000 -0.00001 0.00007 0.00006 -1.15810 D111 -3.13537 0.00000 -0.00002 0.00011 0.00009 -3.13528 D112 -0.04163 0.00000 0.00000 -0.00001 -0.00001 -0.04163 D113 -0.01491 0.00001 0.00004 0.00018 0.00022 -0.01469 D114 3.07883 0.00000 0.00006 0.00007 0.00013 3.07896 D115 -3.13853 0.00000 0.00001 -0.00016 -0.00015 -3.13868 D116 0.02156 -0.00001 -0.00004 -0.00023 -0.00027 0.02129 D117 -0.00239 0.00000 -0.00001 -0.00002 -0.00004 -0.00243 D118 3.13063 0.00000 -0.00001 -0.00009 -0.00010 3.13053 D119 -3.09653 0.00000 -0.00004 0.00009 0.00006 -3.09648 D120 0.03649 0.00000 -0.00003 0.00002 -0.00001 0.03648 D121 -0.02351 0.00001 0.00004 0.00022 0.00026 -0.02325 D122 3.13958 0.00000 0.00001 0.00013 0.00014 3.13972 D123 0.01922 0.00000 -0.00002 -0.00016 -0.00018 0.01905 D124 -3.11379 0.00000 -0.00003 -0.00008 -0.00011 -3.11390 D125 3.13713 0.00000 0.00001 -0.00006 -0.00005 3.13708 D126 0.00412 0.00000 0.00000 0.00001 0.00002 0.00414 D127 3.13531 0.00000 0.00000 0.00004 0.00004 3.13535 D128 0.04168 0.00000 0.00001 -0.00002 0.00000 0.04168 D129 0.01473 0.00000 -0.00001 0.00001 -0.00001 0.01473 D130 -3.07889 0.00000 0.00000 -0.00005 -0.00005 -3.07894 D131 3.13859 0.00000 0.00002 0.00002 0.00004 3.13863 D132 -0.02139 0.00000 0.00003 0.00005 0.00008 -0.02132 D133 0.00248 0.00000 -0.00002 -0.00007 -0.00009 0.00239 D134 -3.13047 0.00000 0.00003 -0.00007 -0.00004 -3.13051 D135 3.09652 0.00000 -0.00003 -0.00002 -0.00005 3.09647 D136 -0.03644 0.00000 0.00001 -0.00001 0.00000 -0.03644 D137 -0.01919 0.00000 0.00004 0.00011 0.00015 -0.01904 D138 -3.13704 0.00000 0.00001 -0.00003 -0.00001 -3.13705 D139 3.11376 0.00000 0.00000 0.00010 0.00010 3.11385 D140 -0.00410 0.00000 -0.00003 -0.00003 -0.00006 -0.00416 D141 0.02339 0.00000 -0.00004 -0.00009 -0.00013 0.02326 D142 -3.13975 0.00000 -0.00001 0.00003 0.00002 -3.13973 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003423 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-3.114706D-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 -1.706805 0.420206 -0.114640 2 6 0 -0.342913 0.619577 0.066235 3 6 0 0.342900 -0.619677 -0.065398 4 7 0 -1.891199 -0.945692 -0.361256 5 8 0 -0.550538 -2.842593 -0.612987 6 6 0 -3.077514 -1.666375 -0.829643 7 6 0 -3.613422 -2.722817 0.161859 8 1 0 -2.784672 -2.185890 -1.749061 9 1 0 -3.844335 -0.937225 -1.096073 10 6 0 -4.748938 -3.510999 -0.506637 11 1 0 -5.602573 -2.860300 -0.740477 12 1 0 -5.112326 -4.305883 0.154297 13 1 0 -4.417759 -3.979668 -1.440715 14 6 0 -4.059398 -2.141319 1.509383 15 1 0 -2.781806 -3.411673 0.345885 16 1 0 -4.978947 -1.548889 1.412589 17 1 0 -3.287266 -1.504367 1.954458 18 1 0 -4.273459 -2.948239 2.219639 19 6 0 0.634978 1.643720 0.371794 20 7 0 1.891285 0.945720 0.361324 21 6 0 1.706846 -0.420207 0.115001 22 8 0 0.550655 2.842633 0.613089 23 6 0 3.077634 1.666410 0.829532 24 6 0 3.613405 2.722908 -0.161983 25 1 0 2.784962 2.185902 1.749028 26 1 0 3.844536 0.937298 1.095848 27 6 0 4.749105 3.510945 0.506368 28 1 0 4.418176 3.979448 1.440620 29 1 0 5.112341 4.305945 -0.154509 30 1 0 5.602779 2.860176 0.739863 31 6 0 4.059089 2.141541 -1.509672 32 1 0 2.781805 3.411841 -0.345806 33 1 0 4.978629 1.549063 -1.413149 34 1 0 4.273013 2.948530 -2.219888 35 1 0 3.286836 1.504665 -1.954646 36 6 0 2.765309 -1.406696 0.071159 37 6 0 4.124101 -1.261269 -0.168802 38 16 0 2.383539 -3.107761 0.319026 39 6 0 4.036385 -3.558365 0.132711 40 6 0 4.842648 -2.481776 -0.135267 41 1 0 4.589484 -0.315800 -0.405816 42 1 0 5.910151 -2.556238 -0.310637 43 6 0 -2.765340 1.406643 -0.071066 44 6 0 -4.124218 1.261187 0.168381 45 6 0 -4.842781 2.481685 0.134628 46 1 0 -4.589676 0.315697 0.405163 47 6 0 -4.036425 3.558299 -0.132965 48 1 0 -5.910344 2.556128 0.309624 49 16 0 -2.383502 3.107730 -0.318656 50 1 0 -4.320765 4.599525 -0.212078 51 6 0 -0.634930 -1.643703 -0.371500 52 1 0 4.320780 -4.599576 0.211788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2018747 0.1201766 0.0786601 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 2963.5071986637 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-33601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000001 -0.000002 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) = -1909.12396112 A.U. after 7 cycles NFock= 7 Conv=0.85D-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 -0.000024563 -0.000022610 0.000001935 2 6 0.000010098 0.000011933 -0.000004055 3 6 -0.000007391 0.000009278 -0.000012048 4 7 -0.000004151 -0.000000929 -0.000012034 5 8 -0.000005318 0.000008776 -0.000002892 6 6 0.000016487 0.000009279 0.000017289 7 6 -0.000000558 0.000002058 -0.000006936 8 1 -0.000000350 -0.000003051 -0.000001456 9 1 -0.000000820 -0.000006771 -0.000004279 10 6 0.000001119 -0.000001666 0.000003097 11 1 0.000001320 -0.000001524 0.000002546 12 1 0.000001661 -0.000001980 0.000001531 13 1 0.000001750 -0.000001700 0.000000947 14 6 -0.000004975 -0.000002383 0.000005955 15 1 0.000001983 -0.000002852 0.000004017 16 1 0.000004327 -0.000002133 0.000002850 17 1 -0.000000879 -0.000000852 0.000000258 18 1 0.000002293 0.000000091 0.000001533 19 6 0.000002318 -0.000021282 -0.000004411 20 7 -0.000005743 -0.000000413 0.000013717 21 6 0.000004832 0.000000259 -0.000003378 22 8 -0.000001735 0.000013079 0.000003542 23 6 -0.000000183 0.000002038 -0.000005035 24 6 0.000000823 0.000000115 -0.000002226 25 1 -0.000001079 0.000001344 -0.000002320 26 1 -0.000000365 0.000001349 0.000000236 27 6 -0.000002016 0.000001753 -0.000002182 28 1 -0.000001148 0.000001692 -0.000001599 29 1 -0.000001301 0.000001735 -0.000001900 30 1 -0.000000726 0.000002157 -0.000001657 31 6 -0.000000684 0.000000295 -0.000001171 32 1 -0.000001792 0.000001035 -0.000000939 33 1 -0.000001289 0.000000778 -0.000001442 34 1 -0.000001237 0.000000783 -0.000001317 35 1 -0.000000042 0.000000356 -0.000000630 36 6 0.000003617 0.000010118 0.000003148 37 6 -0.000002173 -0.000000728 -0.000000296 38 16 0.000000444 -0.000005292 -0.000007162 39 6 0.000001739 0.000003948 0.000007121 40 6 0.000000750 0.000000096 -0.000003277 41 1 0.000001859 0.000001802 -0.000000663 42 1 0.000000750 0.000002420 -0.000000484 43 6 0.000010299 -0.000001600 -0.000003361 44 6 -0.000000049 -0.000000970 -0.000001891 45 6 0.000005666 0.000000572 0.000006331 46 1 -0.000002552 0.000001547 0.000000645 47 6 -0.000002095 -0.000000396 -0.000006033 48 1 -0.000002724 -0.000003463 -0.000000612 49 16 0.000001990 0.000009464 0.000005492 50 1 -0.000004454 -0.000004378 -0.000001715 51 6 0.000004603 -0.000014819 0.000015059 52 1 0.000001666 0.000001639 0.000002151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024563 RMS 0.000005737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022097 RMS 0.000003084 Search for a local minimum. Step number 22 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 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.67D-08 DEPred=-3.11D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.47D-03 DXMaxT set to 2.31D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 ITU= -1 0 Eigenvalues --- 0.00085 0.00218 0.00237 0.00252 0.00296 Eigenvalues --- 0.00300 0.00324 0.00325 0.00445 0.01025 Eigenvalues --- 0.01313 0.01342 0.01438 0.01476 0.01597 Eigenvalues --- 0.01724 0.01780 0.01815 0.01986 0.02012 Eigenvalues --- 0.02047 0.02085 0.02114 0.02179 0.02243 Eigenvalues --- 0.02256 0.02323 0.02847 0.03043 0.03390 Eigenvalues --- 0.03516 0.03861 0.04088 0.04313 0.04433 Eigenvalues --- 0.04564 0.04591 0.05002 0.05009 0.05106 Eigenvalues --- 0.05147 0.05334 0.05386 0.05393 0.05398 Eigenvalues --- 0.05484 0.05485 0.05531 0.05537 0.06375 Eigenvalues --- 0.06970 0.09749 0.09792 0.13324 0.13548 Eigenvalues --- 0.13800 0.15443 0.15911 0.15985 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16020 0.16048 0.16111 0.17307 0.17363 Eigenvalues --- 0.17744 0.17924 0.18735 0.21690 0.22095 Eigenvalues --- 0.22273 0.22746 0.23593 0.23818 0.24321 Eigenvalues --- 0.24438 0.24861 0.24864 0.25006 0.25093 Eigenvalues --- 0.25207 0.25368 0.25913 0.28291 0.28403 Eigenvalues --- 0.28892 0.28928 0.29033 0.29088 0.29160 Eigenvalues --- 0.29409 0.32055 0.32286 0.33852 0.33884 Eigenvalues --- 0.33887 0.33988 0.34051 0.34092 0.34097 Eigenvalues --- 0.34105 0.34115 0.34122 0.34158 0.34165 Eigenvalues --- 0.34189 0.34192 0.34259 0.34375 0.34576 Eigenvalues --- 0.34802 0.35059 0.35389 0.35468 0.35524 Eigenvalues --- 0.35728 0.35779 0.35856 0.35995 0.36354 Eigenvalues --- 0.36804 0.37657 0.38155 0.38440 0.39028 Eigenvalues --- 0.40506 0.41410 0.41927 0.42195 0.43738 Eigenvalues --- 0.45168 0.45434 0.45485 0.45661 0.49245 Eigenvalues --- 0.49418 0.60849 0.70434 0.90144 0.92510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.61824687D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01900 0.16149 -0.15130 -0.17895 0.14976 Iteration 1 RMS(Cart)= 0.00026056 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62710 0.00001 0.00000 0.00002 0.00001 2.62712 R2 2.64595 0.00000 -0.00002 -0.00002 -0.00003 2.64592 R3 2.73551 0.00000 0.00001 -0.00001 0.00001 2.73551 R4 2.68808 0.00000 0.00000 -0.00001 -0.00001 2.68807 R5 2.73750 0.00000 0.00000 -0.00002 -0.00002 2.73748 R6 2.62711 0.00001 0.00000 0.00002 0.00002 2.62714 R7 2.73748 0.00000 0.00001 0.00000 0.00000 2.73749 R8 2.76838 -0.00001 0.00001 -0.00003 -0.00002 2.76836 R9 2.71591 0.00000 0.00005 0.00000 0.00004 2.71595 R10 2.31657 -0.00001 -0.00002 0.00000 -0.00002 2.31655 R11 2.91921 0.00000 0.00000 0.00000 0.00000 2.91921 R12 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R13 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R14 2.90152 0.00000 0.00001 0.00000 0.00001 2.90153 R15 2.89865 0.00001 0.00000 0.00002 0.00001 2.89867 R16 2.07007 0.00000 0.00001 0.00000 0.00001 2.07008 R17 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 R18 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 R19 2.07167 0.00000 0.00000 0.00000 0.00000 2.07167 R20 2.07518 0.00000 -0.00001 0.00000 -0.00001 2.07517 R21 2.07008 0.00000 -0.00001 0.00000 0.00000 2.07008 R22 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R23 2.71596 -0.00001 -0.00003 -0.00001 -0.00004 2.71592 R24 2.31653 0.00001 0.00001 0.00001 0.00002 2.31656 R25 2.64592 0.00000 0.00001 0.00000 0.00001 2.64593 R26 2.76833 0.00000 0.00000 -0.00001 -0.00001 2.76832 R27 2.73549 0.00000 0.00000 -0.00001 -0.00001 2.73548 R28 2.91921 0.00000 0.00000 0.00000 0.00001 2.91921 R29 2.07096 0.00000 0.00000 -0.00001 0.00000 2.07095 R30 2.06203 0.00000 0.00000 0.00000 0.00000 2.06202 R31 2.90152 0.00000 0.00000 0.00000 0.00000 2.90152 R32 2.89867 0.00000 0.00000 0.00000 0.00000 2.89867 R33 2.07007 0.00000 0.00000 0.00000 0.00000 2.07008 R34 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1.00160 0.00000 -0.00003 -0.00005 -0.00009 1.00151 D87 0.96528 0.00000 -0.00003 -0.00002 -0.00005 0.96523 D88 -3.13646 0.00000 -0.00003 0.00000 -0.00004 -3.13650 D89 -1.06382 0.00000 -0.00003 0.00000 -0.00004 -1.06386 D90 -1.09175 0.00000 -0.00003 -0.00003 -0.00006 -1.09181 D91 1.08969 0.00000 -0.00003 -0.00001 -0.00005 1.08965 D92 -3.12085 0.00000 -0.00003 -0.00002 -0.00005 -3.12090 D93 -0.99312 0.00000 -0.00001 0.00003 0.00002 -0.99310 D94 -3.08682 0.00000 -0.00001 0.00003 0.00002 -3.08679 D95 1.11009 0.00000 -0.00001 0.00003 0.00002 1.11012 D96 3.08147 0.00000 0.00000 0.00001 0.00001 3.08147 D97 0.98777 0.00000 0.00000 0.00001 0.00001 0.98778 D98 -1.09851 0.00000 0.00000 0.00001 0.00001 -1.09850 D99 1.01098 0.00000 -0.00001 0.00001 0.00000 1.01099 D100 -1.08272 0.00000 -0.00001 0.00001 0.00000 -1.08271 D101 3.11419 0.00000 -0.00001 0.00001 0.00000 3.11420 D102 -1.22816 0.00000 0.00000 0.00001 0.00000 -1.22816 D103 2.98202 0.00000 0.00000 0.00000 0.00000 2.98202 D104 0.89235 0.00000 0.00000 0.00000 0.00000 0.89235 D105 0.93391 0.00000 -0.00001 0.00003 0.00002 0.93393 D106 -1.13910 0.00000 -0.00001 0.00002 0.00002 -1.13908 D107 3.05442 0.00000 -0.00001 0.00002 0.00002 3.05444 D108 3.00457 0.00000 0.00000 0.00002 0.00002 3.00459 D109 0.93157 0.00000 0.00000 0.00002 0.00001 0.93158 D110 -1.15810 0.00000 0.00000 0.00001 0.00001 -1.15809 D111 -3.13528 0.00000 -0.00001 -0.00007 -0.00009 -3.13537 D112 -0.04163 0.00000 0.00002 -0.00004 -0.00003 -0.04166 D113 -0.01469 0.00000 -0.00004 -0.00002 -0.00006 -0.01475 D114 3.07896 0.00000 -0.00001 0.00001 0.00000 3.07896 D115 -3.13868 0.00000 0.00002 0.00010 0.00012 -3.13856 D116 0.02129 0.00000 0.00004 0.00006 0.00010 0.02139 D117 -0.00243 0.00000 0.00002 -0.00004 -0.00002 -0.00245 D118 3.13053 0.00000 0.00002 0.00002 0.00003 3.13057 D119 -3.09648 0.00000 -0.00001 -0.00007 -0.00008 -3.09656 D120 0.03648 0.00000 -0.00001 -0.00001 -0.00003 0.03646 D121 -0.02325 0.00000 -0.00003 -0.00008 -0.00012 -0.02337 D122 3.13972 0.00000 -0.00002 -0.00003 -0.00005 3.13967 D123 0.01905 0.00000 0.00002 0.00008 0.00010 0.01915 D124 -3.11390 0.00000 0.00002 0.00003 0.00004 -3.11386 D125 3.13708 0.00000 0.00001 0.00003 0.00003 3.13712 D126 0.00414 0.00000 0.00001 -0.00003 -0.00002 0.00411 D127 3.13535 0.00000 0.00001 0.00006 0.00007 3.13541 D128 0.04168 0.00000 0.00003 -0.00003 0.00000 0.04168 D129 0.01473 0.00000 -0.00001 0.00010 0.00009 0.01481 D130 -3.07894 0.00000 0.00001 0.00001 0.00002 -3.07892 D131 3.13863 0.00000 -0.00003 -0.00007 -0.00009 3.13853 D132 -0.02132 0.00000 -0.00001 -0.00010 -0.00011 -0.02143 D133 0.00239 0.00000 0.00004 -0.00004 0.00000 0.00239 D134 -3.13051 0.00000 0.00000 -0.00009 -0.00008 -3.13059 D135 3.09647 0.00000 0.00002 0.00005 0.00006 3.09653 D136 -0.03644 0.00000 -0.00002 0.00000 -0.00002 -0.03645 D137 -0.01904 0.00000 -0.00005 -0.00004 -0.00009 -0.01912 D138 -3.13705 0.00000 -0.00004 -0.00003 -0.00007 -3.13712 D139 3.11385 0.00000 -0.00001 0.00001 0.00000 3.11385 D140 -0.00416 0.00000 -0.00001 0.00002 0.00001 -0.00415 D141 0.02326 0.00000 0.00003 0.00008 0.00011 0.02338 D142 -3.13973 0.00000 0.00003 0.00007 0.00010 -3.13963 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001470 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.316225D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3902 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4002 -DE/DX = 0.0 ! ! R3 R(1,43) 1.4476 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4225 -DE/DX = 0.0 ! ! R5 R(2,19) 1.4486 -DE/DX = 0.0 ! ! R6 R(3,21) 1.3902 -DE/DX = 0.0 ! ! R7 R(3,51) 1.4486 -DE/DX = 0.0 ! ! R8 R(4,6) 1.465 -DE/DX = 0.0 ! ! R9 R(4,51) 1.4372 -DE/DX = 0.0 ! ! R10 R(5,51) 1.2259 -DE/DX = 0.0 ! ! R11 R(6,7) 1.5448 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0959 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0912 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5354 -DE/DX = 0.0 ! ! R15 R(7,14) 1.5339 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0954 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0985 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0958 -DE/DX = 0.0 ! ! R19 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0981 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0954 -DE/DX = 0.0 ! ! R22 R(14,18) 1.0961 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4372 -DE/DX = 0.0 ! ! R24 R(19,22) 1.2259 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4002 -DE/DX = 0.0 ! ! R26 R(20,23) 1.4649 -DE/DX = 0.0 ! ! R27 R(21,36) 1.4476 -DE/DX = 0.0 ! ! R28 R(23,24) 1.5448 -DE/DX = 0.0 ! ! R29 R(23,25) 1.0959 -DE/DX = 0.0 ! ! R30 R(23,26) 1.0912 -DE/DX = 0.0 ! ! R31 R(24,27) 1.5354 -DE/DX = 0.0 ! ! R32 R(24,31) 1.5339 -DE/DX = 0.0 ! ! R33 R(24,32) 1.0954 -DE/DX = 0.0 ! ! R34 R(27,28) 1.0963 -DE/DX = 0.0 ! ! R35 R(27,29) 1.0958 -DE/DX = 0.0 ! ! R36 R(27,30) 1.0985 -DE/DX = 0.0 ! ! R37 R(31,33) 1.0981 -DE/DX = 0.0 ! ! R38 R(31,34) 1.0961 -DE/DX = 0.0 ! ! R39 R(31,35) 1.0954 -DE/DX = 0.0 ! ! R40 R(36,37) 1.3875 -DE/DX = 0.0 ! ! R41 R(36,38) 1.7609 -DE/DX = 0.0 ! ! R42 R(37,40) 1.4167 -DE/DX = 0.0 ! ! R43 R(37,41) 1.0801 -DE/DX = 0.0 ! ! R44 R(38,39) 1.7233 -DE/DX = 0.0 ! ! R45 R(39,40) 1.3715 -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) 1.3875 -DE/DX = 0.0 ! ! R49 R(43,49) 1.7609 -DE/DX = 0.0 ! ! R50 R(44,45) 1.4167 -DE/DX = 0.0 ! ! R51 R(44,46) 1.0801 -DE/DX = 0.0 ! ! R52 R(45,47) 1.3715 -DE/DX = 0.0 ! ! R53 R(45,48) 1.0844 -DE/DX = 0.0 ! ! R54 R(47,49) 1.7233 -DE/DX = 0.0 ! ! R55 R(47,50) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.9787 -DE/DX = 0.0 ! ! A2 A(2,1,43) 128.0077 -DE/DX = 0.0 ! ! A3 A(4,1,43) 125.013 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.6348 -DE/DX = 0.0 ! ! A5 A(1,2,19) 142.2889 -DE/DX = 0.0 ! ! A6 A(3,2,19) 108.0579 -DE/DX = 0.0 ! ! A7 A(2,3,21) 109.634 -DE/DX = 0.0 ! ! A8 A(2,3,51) 108.0571 -DE/DX = 0.0 ! ! A9 A(21,3,51) 142.2891 -DE/DX = 0.0 ! ! A10 A(1,4,6) 130.0055 -DE/DX = 0.0 ! ! A11 A(1,4,51) 111.0957 -DE/DX = 0.0 ! ! A12 A(6,4,51) 117.8166 -DE/DX = 0.0 ! ! A13 A(4,6,7) 114.3398 -DE/DX = 0.0 ! ! A14 A(4,6,8) 106.5624 -DE/DX = 0.0 ! ! A15 A(4,6,9) 108.5672 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.8779 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.71 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.4404 -DE/DX = 0.0 ! ! A19 A(6,7,10) 109.1578 -DE/DX = 0.0 ! ! A20 A(6,7,14) 113.9201 -DE/DX = 0.0 ! ! A21 A(6,7,15) 105.9329 -DE/DX = 0.0 ! ! A22 A(10,7,14) 111.227 -DE/DX = 0.0 ! ! A23 A(10,7,15) 108.1662 -DE/DX = 0.0 ! ! A24 A(14,7,15) 108.1518 -DE/DX = 0.0 ! ! A25 A(7,10,11) 111.3024 -DE/DX = 0.0 ! ! A26 A(7,10,12) 110.7947 -DE/DX = 0.0 ! ! A27 A(7,10,13) 111.5312 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4804 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.8546 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6972 -DE/DX = 0.0 ! ! A31 A(7,14,16) 111.7493 -DE/DX = 0.0 ! ! A32 A(7,14,17) 111.8652 -DE/DX = 0.0 ! ! A33 A(7,14,18) 110.3012 -DE/DX = 0.0 ! ! A34 A(16,14,17) 108.2011 -DE/DX = 0.0 ! ! A35 A(16,14,18) 106.9023 -DE/DX = 0.0 ! ! A36 A(17,14,18) 107.604 -DE/DX = 0.0 ! ! A37 A(2,19,20) 104.1929 -DE/DX = 0.0 ! ! A38 A(2,19,22) 133.3555 -DE/DX = 0.0 ! ! A39 A(20,19,22) 122.4487 -DE/DX = 0.0 ! ! A40 A(19,20,21) 111.0953 -DE/DX = 0.0 ! ! A41 A(19,20,23) 117.8161 -DE/DX = 0.0 ! ! A42 A(21,20,23) 130.0036 -DE/DX = 0.0 ! ! A43 A(3,21,20) 106.9802 -DE/DX = 0.0 ! ! A44 A(3,21,36) 128.0014 -DE/DX = 0.0 ! ! A45 A(20,21,36) 125.0179 -DE/DX = 0.0 ! ! A46 A(20,23,24) 114.3424 -DE/DX = 0.0 ! ! A47 A(20,23,25) 106.5644 -DE/DX = 0.0 ! ! A48 A(20,23,26) 108.5691 -DE/DX = 0.0 ! ! A49 A(24,23,25) 107.876 -DE/DX = 0.0 ! ! A50 A(24,23,26) 111.7082 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.4373 -DE/DX = 0.0 ! ! A52 A(23,24,27) 109.1571 -DE/DX = 0.0 ! ! A53 A(23,24,31) 113.9217 -DE/DX = 0.0 ! ! A54 A(23,24,32) 105.9344 -DE/DX = 0.0 ! ! A55 A(27,24,31) 111.2263 -DE/DX = 0.0 ! ! A56 A(27,24,32) 108.1666 -DE/DX = 0.0 ! ! A57 A(31,24,32) 108.1498 -DE/DX = 0.0 ! ! A58 A(24,27,28) 111.5313 -DE/DX = 0.0 ! ! A59 A(24,27,29) 110.7949 -DE/DX = 0.0 ! ! A60 A(24,27,30) 111.3016 -DE/DX = 0.0 ! ! A61 A(28,27,29) 107.6971 -DE/DX = 0.0 ! ! A62 A(28,27,30) 107.8549 -DE/DX = 0.0 ! ! A63 A(29,27,30) 107.4807 -DE/DX = 0.0 ! ! A64 A(24,31,33) 111.7502 -DE/DX = 0.0 ! ! A65 A(24,31,34) 110.3012 -DE/DX = 0.0 ! ! A66 A(24,31,35) 111.8644 -DE/DX = 0.0 ! ! A67 A(33,31,34) 106.903 -DE/DX = 0.0 ! ! A68 A(33,31,35) 108.2006 -DE/DX = 0.0 ! ! A69 A(34,31,35) 107.6037 -DE/DX = 0.0 ! ! A70 A(21,36,37) 130.5344 -DE/DX = 0.0 ! ! A71 A(21,36,38) 119.7049 -DE/DX = 0.0 ! ! A72 A(37,36,38) 109.7502 -DE/DX = 0.0 ! ! A73 A(36,37,40) 113.7233 -DE/DX = 0.0 ! ! A74 A(36,37,41) 123.4808 -DE/DX = 0.0 ! ! A75 A(40,37,41) 122.7361 -DE/DX = 0.0 ! ! A76 A(36,38,39) 91.6867 -DE/DX = 0.0 ! ! A77 A(38,39,40) 112.3166 -DE/DX = 0.0 ! ! A78 A(38,39,52) 119.7166 -DE/DX = 0.0 ! ! A79 A(40,39,52) 127.9534 -DE/DX = 0.0 ! ! A80 A(37,40,39) 112.5029 -DE/DX = 0.0 ! ! A81 A(37,40,42) 123.6855 -DE/DX = 0.0 ! ! A82 A(39,40,42) 123.8096 -DE/DX = 0.0 ! ! A83 A(1,43,44) 130.5372 -DE/DX = 0.0 ! ! A84 A(1,43,49) 119.7025 -DE/DX = 0.0 ! ! A85 A(44,43,49) 109.7499 -DE/DX = 0.0 ! ! A86 A(43,44,45) 113.7237 -DE/DX = 0.0 ! ! A87 A(43,44,46) 123.4806 -DE/DX = 0.0 ! ! A88 A(45,44,46) 122.736 -DE/DX = 0.0 ! ! A89 A(44,45,47) 112.5024 -DE/DX = 0.0 ! ! A90 A(44,45,48) 123.6859 -DE/DX = 0.0 ! ! A91 A(47,45,48) 123.8097 -DE/DX = 0.0 ! ! A92 A(45,47,49) 112.3167 -DE/DX = 0.0 ! ! A93 A(45,47,50) 127.9552 -DE/DX = 0.0 ! ! A94 A(49,47,50) 119.7147 -DE/DX = 0.0 ! ! A95 A(43,49,47) 91.687 -DE/DX = 0.0 ! ! A96 A(3,51,4) 104.1938 -DE/DX = 0.0 ! ! A97 A(3,51,5) 133.3533 -DE/DX = 0.0 ! ! A98 A(4,51,5) 122.45 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0137 -DE/DX = 0.0 ! ! D2 D(4,1,2,19) -178.1182 -DE/DX = 0.0 ! ! D3 D(43,1,2,3) -179.7205 -DE/DX = 0.0 ! ! D4 D(43,1,2,19) 2.1476 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -168.899 -DE/DX = 0.0 ! ! D6 D(2,1,4,51) -1.281 -DE/DX = 0.0 ! ! D7 D(43,1,4,6) 10.8453 -DE/DX = 0.0 ! ! D8 D(43,1,4,51) 178.4633 -DE/DX = 0.0 ! ! D9 D(2,1,43,44) -157.5003 -DE/DX = 0.0 ! ! D10 D(2,1,43,49) 21.1977 -DE/DX = 0.0 ! ! D11 D(4,1,43,44) 22.81 -DE/DX = 0.0 ! ! D12 D(4,1,43,49) -158.4919 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) 179.9786 -DE/DX = 0.0 ! ! D14 D(1,2,3,51) 1.225 -DE/DX = 0.0 ! ! D15 D(19,2,3,21) -1.2231 -DE/DX = 0.0 ! ! D16 D(19,2,3,51) -179.9768 -DE/DX = 0.0 ! ! D17 D(1,2,19,20) -179.9554 -DE/DX = 0.0 ! ! D18 D(1,2,19,22) 0.6731 -DE/DX = 0.0 ! ! D19 D(3,2,19,20) 1.8952 -DE/DX = 0.0 ! ! D20 D(3,2,19,22) -177.4763 -DE/DX = 0.0 ! ! D21 D(2,3,21,20) -0.0131 -DE/DX = 0.0 ! ! D22 D(2,3,21,36) 179.7244 -DE/DX = 0.0 ! ! D23 D(51,3,21,20) 178.0495 -DE/DX = 0.0 ! ! D24 D(51,3,21,36) -2.213 -DE/DX = 0.0 ! ! D25 D(2,3,51,4) -1.8988 -DE/DX = 0.0 ! ! D26 D(2,3,51,5) 177.4773 -DE/DX = 0.0 ! ! D27 D(21,3,51,4) -179.9795 -DE/DX = 0.0 ! ! D28 D(21,3,51,5) -0.6034 -DE/DX = 0.0 ! ! D29 D(1,4,6,7) -118.6693 -DE/DX = 0.0 ! ! D30 D(1,4,6,8) 122.2494 -DE/DX = 0.0 ! ! D31 D(1,4,6,9) 6.7975 -DE/DX = 0.0 ! ! D32 D(51,4,6,7) 74.404 -DE/DX = 0.0 ! ! D33 D(51,4,6,8) -44.6774 -DE/DX = 0.0 ! ! D34 D(51,4,6,9) -160.1292 -DE/DX = 0.0 ! ! D35 D(1,4,51,3) 1.9738 -DE/DX = 0.0 ! ! D36 D(1,4,51,5) -177.4886 -DE/DX = 0.0 ! ! D37 D(6,4,51,3) 171.2713 -DE/DX = 0.0 ! ! D38 D(6,4,51,5) -8.191 -DE/DX = 0.0 ! ! D39 D(4,6,7,10) -173.64 -DE/DX = 0.0 ! ! D40 D(4,6,7,14) 61.3722 -DE/DX = 0.0 ! ! D41 D(4,6,7,15) -57.3817 -DE/DX = 0.0 ! ! D42 D(8,6,7,10) -55.3031 -DE/DX = 0.0 ! ! D43 D(8,6,7,14) 179.7091 -DE/DX = 0.0 ! ! D44 D(8,6,7,15) 60.9552 -DE/DX = 0.0 ! ! D45 D(9,6,7,10) 62.5621 -DE/DX = 0.0 ! ! D46 D(9,6,7,14) -62.4257 -DE/DX = 0.0 ! ! D47 D(9,6,7,15) 178.8204 -DE/DX = 0.0 ! ! D48 D(6,7,10,11) -63.5971 -DE/DX = 0.0 ! ! D49 D(6,7,10,12) 176.868 -DE/DX = 0.0 ! ! D50 D(6,7,10,13) 56.9083 -DE/DX = 0.0 ! ! D51 D(14,7,10,11) 62.9452 -DE/DX = 0.0 ! ! D52 D(14,7,10,12) -56.5897 -DE/DX = 0.0 ! ! D53 D(14,7,10,13) -176.5494 -DE/DX = 0.0 ! ! D54 D(15,7,10,11) -178.422 -DE/DX = 0.0 ! ! D55 D(15,7,10,12) 62.0431 -DE/DX = 0.0 ! ! D56 D(15,7,10,13) -57.9166 -DE/DX = 0.0 ! ! D57 D(6,7,14,16) 70.3678 -DE/DX = 0.0 ! ! D58 D(6,7,14,17) -51.1291 -DE/DX = 0.0 ! ! D59 D(6,7,14,18) -170.8593 -DE/DX = 0.0 ! ! D60 D(10,7,14,16) -53.5099 -DE/DX = 0.0 ! ! D61 D(10,7,14,17) -175.0068 -DE/DX = 0.0 ! ! D62 D(10,7,14,18) 65.2631 -DE/DX = 0.0 ! ! D63 D(15,7,14,16) -172.1513 -DE/DX = 0.0 ! ! D64 D(15,7,14,17) 66.3517 -DE/DX = 0.0 ! ! D65 D(15,7,14,18) -53.3784 -DE/DX = 0.0 ! ! D66 D(2,19,20,21) -1.9698 -DE/DX = 0.0 ! ! D67 D(2,19,20,23) -171.254 -DE/DX = 0.0 ! ! D68 D(22,19,20,21) 177.4888 -DE/DX = 0.0 ! ! D69 D(22,19,20,23) 8.2046 -DE/DX = 0.0 ! ! D70 D(19,20,21,3) 1.278 -DE/DX = 0.0 ! ! D71 D(19,20,21,36) -178.4694 -DE/DX = 0.0 ! ! D72 D(23,20,21,3) 168.8808 -DE/DX = 0.0 ! ! D73 D(23,20,21,36) -10.8666 -DE/DX = 0.0 ! ! D74 D(19,20,23,24) -74.404 -DE/DX = 0.0 ! ! D75 D(19,20,23,25) 44.678 -DE/DX = 0.0 ! ! D76 D(19,20,23,26) 160.1281 -DE/DX = 0.0 ! ! D77 D(21,20,23,24) 118.6853 -DE/DX = 0.0 ! ! D78 D(21,20,23,25) -122.2327 -DE/DX = 0.0 ! ! D79 D(21,20,23,26) -6.7826 -DE/DX = 0.0 ! ! D80 D(3,21,36,37) 157.4994 -DE/DX = 0.0 ! ! D81 D(3,21,36,38) -21.1969 -DE/DX = 0.0 ! ! D82 D(20,21,36,37) -22.8071 -DE/DX = 0.0 ! ! D83 D(20,21,36,38) 158.4966 -DE/DX = 0.0 ! ! D84 D(20,23,24,27) 173.6463 -DE/DX = 0.0 ! ! D85 D(20,23,24,31) -61.3661 -DE/DX = 0.0 ! ! D86 D(20,23,24,32) 57.3872 -DE/DX = 0.0 ! ! D87 D(25,23,24,27) 55.3066 -DE/DX = 0.0 ! ! D88 D(25,23,24,31) -179.7059 -DE/DX = 0.0 ! ! D89 D(25,23,24,32) -60.9525 -DE/DX = 0.0 ! ! D90 D(26,23,24,27) -62.5526 -DE/DX = 0.0 ! ! D91 D(26,23,24,31) 62.4349 -DE/DX = 0.0 ! ! D92 D(26,23,24,32) -178.8117 -DE/DX = 0.0 ! ! D93 D(23,24,27,28) -56.9016 -DE/DX = 0.0 ! ! D94 D(23,24,27,29) -176.8615 -DE/DX = 0.0 ! ! D95 D(23,24,27,30) 63.6037 -DE/DX = 0.0 ! ! D96 D(31,24,27,28) 176.5551 -DE/DX = 0.0 ! ! D97 D(31,24,27,29) 56.5951 -DE/DX = 0.0 ! ! D98 D(31,24,27,30) -62.9397 -DE/DX = 0.0 ! ! D99 D(32,24,27,28) 57.9249 -DE/DX = 0.0 ! ! D100 D(32,24,27,29) -62.035 -DE/DX = 0.0 ! ! D101 D(32,24,27,30) 178.4301 -DE/DX = 0.0 ! ! D102 D(23,24,31,33) -70.3684 -DE/DX = 0.0 ! ! D103 D(23,24,31,34) 170.8572 -DE/DX = 0.0 ! ! D104 D(23,24,31,35) 51.128 -DE/DX = 0.0 ! ! D105 D(27,24,31,33) 53.5089 -DE/DX = 0.0 ! ! D106 D(27,24,31,34) -65.2654 -DE/DX = 0.0 ! ! D107 D(27,24,31,35) 175.0053 -DE/DX = 0.0 ! ! D108 D(32,24,31,33) 172.1492 -DE/DX = 0.0 ! ! D109 D(32,24,31,34) 53.3748 -DE/DX = 0.0 ! ! D110 D(32,24,31,35) -66.3544 -DE/DX = 0.0 ! ! D111 D(21,36,37,40) -179.6383 -DE/DX = 0.0 ! ! D112 D(21,36,37,41) -2.3854 -DE/DX = 0.0 ! ! D113 D(38,36,37,40) -0.8414 -DE/DX = 0.0 ! ! D114 D(38,36,37,41) 176.4114 -DE/DX = 0.0 ! ! D115 D(21,36,38,39) -179.8331 -DE/DX = 0.0 ! ! D116 D(37,36,38,39) 1.2197 -DE/DX = 0.0 ! ! D117 D(36,37,40,39) -0.1391 -DE/DX = 0.0 ! ! D118 D(36,37,40,42) 179.3664 -DE/DX = 0.0 ! ! D119 D(41,37,40,39) -177.4151 -DE/DX = 0.0 ! ! D120 D(41,37,40,42) 2.0903 -DE/DX = 0.0 ! ! D121 D(36,38,39,40) -1.3323 -DE/DX = 0.0 ! ! D122 D(36,38,39,52) 179.893 -DE/DX = 0.0 ! ! D123 D(38,39,40,37) 1.0913 -DE/DX = 0.0 ! ! D124 D(38,39,40,42) -178.4135 -DE/DX = 0.0 ! ! D125 D(52,39,40,37) 179.7417 -DE/DX = 0.0 ! ! D126 D(52,39,40,42) 0.237 -DE/DX = 0.0 ! ! D127 D(1,43,44,45) 179.6422 -DE/DX = 0.0 ! ! D128 D(1,43,44,46) 2.388 -DE/DX = 0.0 ! ! D129 D(49,43,44,45) 0.8437 -DE/DX = 0.0 ! ! D130 D(49,43,44,46) -176.4104 -DE/DX = 0.0 ! ! D131 D(1,43,49,47) 179.83 -DE/DX = 0.0 ! ! D132 D(44,43,49,47) -1.2213 -DE/DX = 0.0 ! ! D133 D(43,44,45,47) 0.1372 -DE/DX = 0.0 ! ! D134 D(43,44,45,48) -179.3649 -DE/DX = 0.0 ! ! D135 D(46,44,45,47) 177.4145 -DE/DX = 0.0 ! ! D136 D(46,44,45,48) -2.0876 -DE/DX = 0.0 ! ! D137 D(44,45,47,49) -1.0907 -DE/DX = 0.0 ! ! D138 D(44,45,47,50) -179.7399 -DE/DX = 0.0 ! ! D139 D(48,45,47,49) 178.4107 -DE/DX = 0.0 ! ! D140 D(48,45,47,50) -0.2385 -DE/DX = 0.0 ! ! D141 D(45,47,49,43) 1.3329 -DE/DX = 0.0 ! ! D142 D(50,47,49,43) -179.8934 -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 -1.706805 0.420206 -0.114640 2 6 0 -0.342913 0.619577 0.066235 3 6 0 0.342900 -0.619677 -0.065398 4 7 0 -1.891199 -0.945692 -0.361256 5 8 0 -0.550538 -2.842593 -0.612987 6 6 0 -3.077514 -1.666375 -0.829643 7 6 0 -3.613422 -2.722817 0.161859 8 1 0 -2.784672 -2.185890 -1.749061 9 1 0 -3.844335 -0.937225 -1.096073 10 6 0 -4.748938 -3.510999 -0.506637 11 1 0 -5.602573 -2.860300 -0.740477 12 1 0 -5.112326 -4.305883 0.154297 13 1 0 -4.417759 -3.979668 -1.440715 14 6 0 -4.059398 -2.141319 1.509383 15 1 0 -2.781806 -3.411673 0.345885 16 1 0 -4.978947 -1.548889 1.412589 17 1 0 -3.287266 -1.504367 1.954458 18 1 0 -4.273459 -2.948239 2.219639 19 6 0 0.634978 1.643720 0.371794 20 7 0 1.891285 0.945720 0.361324 21 6 0 1.706846 -0.420207 0.115001 22 8 0 0.550655 2.842633 0.613089 23 6 0 3.077634 1.666410 0.829532 24 6 0 3.613405 2.722908 -0.161983 25 1 0 2.784962 2.185902 1.749028 26 1 0 3.844536 0.937298 1.095848 27 6 0 4.749105 3.510945 0.506368 28 1 0 4.418176 3.979448 1.440620 29 1 0 5.112341 4.305945 -0.154509 30 1 0 5.602779 2.860176 0.739863 31 6 0 4.059089 2.141541 -1.509672 32 1 0 2.781805 3.411841 -0.345806 33 1 0 4.978629 1.549063 -1.413149 34 1 0 4.273013 2.948530 -2.219888 35 1 0 3.286836 1.504665 -1.954646 36 6 0 2.765309 -1.406696 0.071159 37 6 0 4.124101 -1.261269 -0.168802 38 16 0 2.383539 -3.107761 0.319026 39 6 0 4.036385 -3.558365 0.132711 40 6 0 4.842648 -2.481776 -0.135267 41 1 0 4.589484 -0.315800 -0.405816 42 1 0 5.910151 -2.556238 -0.310637 43 6 0 -2.765340 1.406643 -0.071066 44 6 0 -4.124218 1.261187 0.168381 45 6 0 -4.842781 2.481685 0.134628 46 1 0 -4.589676 0.315697 0.405163 47 6 0 -4.036425 3.558299 -0.132965 48 1 0 -5.910344 2.556128 0.309624 49 16 0 -2.383502 3.107730 -0.318656 50 1 0 -4.320765 4.599525 -0.212078 51 6 0 -0.634930 -1.643703 -0.371500 52 1 0 4.320780 -4.599576 0.211788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2018747 0.1201766 0.0786601 ********************************************************************** 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 -- -88.91380 -88.91380 -19.11980 -19.11979 -14.38004 Alpha occ. eigenvalues -- -14.38004 -10.28719 -10.28718 -10.26310 -10.26309 Alpha occ. eigenvalues -- -10.23642 -10.23642 -10.22389 -10.22389 -10.22245 Alpha occ. eigenvalues -- -10.22245 -10.20553 -10.20553 -10.20141 -10.20140 Alpha occ. eigenvalues -- -10.18922 -10.18922 -10.18290 -10.18244 -10.17600 Alpha occ. eigenvalues -- -10.17600 -10.17545 -10.17545 -7.97417 -7.97417 Alpha occ. eigenvalues -- -5.93830 -5.93830 -5.93440 -5.93440 -5.93123 Alpha occ. eigenvalues -- -5.93123 -1.03852 -1.03346 -0.96698 -0.95694 Alpha occ. eigenvalues -- -0.88688 -0.88666 -0.83826 -0.80986 -0.78276 Alpha occ. eigenvalues -- -0.77372 -0.76070 -0.74335 -0.74241 -0.72469 Alpha occ. eigenvalues -- -0.69773 -0.68583 -0.68452 -0.67518 -0.66470 Alpha occ. eigenvalues -- -0.60471 -0.59996 -0.57875 -0.56845 -0.56763 Alpha occ. eigenvalues -- -0.56737 -0.55989 -0.54904 -0.52822 -0.52429 Alpha occ. eigenvalues -- -0.49464 -0.48357 -0.47387 -0.46602 -0.46076 Alpha occ. eigenvalues -- -0.45621 -0.44938 -0.44460 -0.43450 -0.42670 Alpha occ. eigenvalues -- -0.41960 -0.41651 -0.41250 -0.41059 -0.40504 Alpha occ. eigenvalues -- -0.40370 -0.40151 -0.39791 -0.39591 -0.39273 Alpha occ. eigenvalues -- -0.38548 -0.38176 -0.38001 -0.37646 -0.37616 Alpha occ. eigenvalues -- -0.36828 -0.35067 -0.34925 -0.34501 -0.34260 Alpha occ. eigenvalues -- -0.33844 -0.33744 -0.33205 -0.32657 -0.31909 Alpha occ. eigenvalues -- -0.31907 -0.26622 -0.26052 -0.25364 -0.25032 Alpha occ. eigenvalues -- -0.24939 -0.24343 -0.24065 -0.18300 Alpha virt. eigenvalues -- -0.08968 -0.03519 0.00036 0.01968 0.02910 Alpha virt. eigenvalues -- 0.03039 0.05538 0.06202 0.07971 0.08005 Alpha virt. eigenvalues -- 0.08839 0.10213 0.10529 0.10929 0.12055 Alpha virt. eigenvalues -- 0.12332 0.12753 0.13392 0.13992 0.14476 Alpha virt. eigenvalues -- 0.14940 0.15180 0.15276 0.15372 0.15684 Alpha virt. eigenvalues -- 0.16358 0.16619 0.17249 0.17375 0.17882 Alpha virt. eigenvalues -- 0.18004 0.18717 0.18951 0.19940 0.20572 Alpha virt. eigenvalues -- 0.20660 0.20991 0.21199 0.21960 0.22181 Alpha virt. eigenvalues -- 0.23008 0.23459 0.23592 0.25100 0.25153 Alpha virt. eigenvalues -- 0.25989 0.26594 0.26921 0.27916 0.28481 Alpha virt. eigenvalues -- 0.28692 0.29461 0.30482 0.30990 0.32253 Alpha virt. eigenvalues -- 0.33560 0.34637 0.34890 0.36432 0.36860 Alpha virt. eigenvalues -- 0.37886 0.38404 0.41238 0.41742 0.42706 Alpha virt. eigenvalues -- 0.43516 0.44692 0.46084 0.47088 0.47238 Alpha virt. eigenvalues -- 0.48918 0.49459 0.49652 0.50142 0.50423 Alpha virt. eigenvalues -- 0.51061 0.51376 0.52568 0.53192 0.54080 Alpha virt. eigenvalues -- 0.54431 0.54628 0.54644 0.55745 0.55799 Alpha virt. eigenvalues -- 0.57250 0.57347 0.58614 0.58902 0.59593 Alpha virt. eigenvalues -- 0.59670 0.60201 0.61040 0.61235 0.62069 Alpha virt. eigenvalues -- 0.62551 0.64120 0.64231 0.64615 0.64711 Alpha virt. eigenvalues -- 0.64904 0.66618 0.66771 0.67577 0.68296 Alpha virt. eigenvalues -- 0.69994 0.70020 0.70312 0.70770 0.71807 Alpha virt. eigenvalues -- 0.72234 0.72868 0.72930 0.73106 0.74413 Alpha virt. eigenvalues -- 0.75431 0.77462 0.78278 0.78838 0.79304 Alpha virt. eigenvalues -- 0.79639 0.80585 0.81032 0.82272 0.82621 Alpha virt. eigenvalues -- 0.83057 0.83784 0.84112 0.84470 0.85293 Alpha virt. eigenvalues -- 0.85532 0.86167 0.86424 0.86511 0.87013 Alpha virt. eigenvalues -- 0.87327 0.87838 0.88874 0.88904 0.90192 Alpha virt. eigenvalues -- 0.90553 0.91025 0.91124 0.91474 0.92601 Alpha virt. eigenvalues -- 0.92814 0.93096 0.93615 0.93750 0.94105 Alpha virt. eigenvalues -- 0.95677 0.96169 0.96191 0.96491 0.96961 Alpha virt. eigenvalues -- 0.97897 0.97945 0.98495 0.99879 1.00307 Alpha virt. eigenvalues -- 1.00807 1.01059 1.01781 1.02196 1.02673 Alpha virt. eigenvalues -- 1.03412 1.03459 1.05030 1.05510 1.07077 Alpha virt. eigenvalues -- 1.08611 1.09179 1.09246 1.10043 1.10278 Alpha virt. eigenvalues -- 1.12840 1.12972 1.13892 1.15310 1.17724 Alpha virt. eigenvalues -- 1.18143 1.18661 1.22459 1.23599 1.24003 Alpha virt. eigenvalues -- 1.25008 1.26949 1.27399 1.27794 1.31274 Alpha virt. eigenvalues -- 1.31963 1.32907 1.35081 1.35139 1.35536 Alpha virt. eigenvalues -- 1.36216 1.37395 1.39381 1.39695 1.40855 Alpha virt. eigenvalues -- 1.41174 1.41552 1.44479 1.44565 1.46120 Alpha virt. eigenvalues -- 1.46295 1.48455 1.50020 1.51182 1.52246 Alpha virt. eigenvalues -- 1.52982 1.54562 1.55455 1.57465 1.57866 Alpha virt. eigenvalues -- 1.59348 1.62388 1.63242 1.66116 1.66317 Alpha virt. eigenvalues -- 1.67924 1.68464 1.69758 1.73774 1.73857 Alpha virt. eigenvalues -- 1.75082 1.75825 1.77560 1.77738 1.78338 Alpha virt. eigenvalues -- 1.78731 1.80780 1.81162 1.81294 1.81761 Alpha virt. eigenvalues -- 1.82792 1.83703 1.85494 1.85826 1.86301 Alpha virt. eigenvalues -- 1.86988 1.88884 1.90177 1.90810 1.91056 Alpha virt. eigenvalues -- 1.91920 1.92181 1.94080 1.95089 1.95183 Alpha virt. eigenvalues -- 1.96543 1.97510 1.97621 1.99260 2.00029 Alpha virt. eigenvalues -- 2.00913 2.01718 2.01901 2.02380 2.03461 Alpha virt. eigenvalues -- 2.04096 2.06470 2.07534 2.08062 2.09074 Alpha virt. eigenvalues -- 2.10469 2.10631 2.12239 2.12700 2.15284 Alpha virt. eigenvalues -- 2.15448 2.17620 2.17800 2.19362 2.21048 Alpha virt. eigenvalues -- 2.22644 2.23246 2.23505 2.24768 2.24774 Alpha virt. eigenvalues -- 2.25284 2.25311 2.25966 2.26638 2.26725 Alpha virt. eigenvalues -- 2.27923 2.29574 2.30706 2.32142 2.32892 Alpha virt. eigenvalues -- 2.33212 2.34605 2.36928 2.37379 2.38495 Alpha virt. eigenvalues -- 2.39456 2.41255 2.43988 2.44930 2.46845 Alpha virt. eigenvalues -- 2.48015 2.49253 2.50273 2.51211 2.51642 Alpha virt. eigenvalues -- 2.53939 2.54679 2.55137 2.56483 2.59545 Alpha virt. eigenvalues -- 2.62924 2.63181 2.64031 2.65402 2.68137 Alpha virt. eigenvalues -- 2.70127 2.70818 2.72821 2.73031 2.74358 Alpha virt. eigenvalues -- 2.77623 2.77679 2.78825 2.80390 2.81141 Alpha virt. eigenvalues -- 2.87252 2.87932 2.92643 2.95375 2.97512 Alpha virt. eigenvalues -- 2.97757 3.00142 3.07415 3.09616 3.11017 Alpha virt. eigenvalues -- 3.23621 3.24852 3.31928 3.44056 3.94087 Alpha virt. eigenvalues -- 3.95384 4.05118 4.06564 4.08962 4.09595 Alpha virt. eigenvalues -- 4.11135 4.11151 4.12523 4.13922 4.20997 Alpha virt. eigenvalues -- 4.21529 4.22754 4.28808 4.28942 4.29802 Alpha virt. eigenvalues -- 4.30969 4.40759 4.40846 4.43005 4.45421 Alpha virt. eigenvalues -- 4.53850 4.59065 4.61705 4.65526 4.70436 Alpha virt. eigenvalues -- 4.86798 4.96338 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.352185 2 C -0.076982 3 C -0.076987 4 N -0.594777 5 O -0.526589 6 C -0.143207 7 C -0.086703 8 H 0.169073 9 H 0.152100 10 C -0.449962 11 H 0.134325 12 H 0.148230 13 H 0.150092 14 C -0.455981 15 H 0.171647 16 H 0.138612 17 H 0.156526 18 H 0.148228 19 C 0.559303 20 N -0.594776 21 C 0.352212 22 O -0.526568 23 C -0.143219 24 C -0.086705 25 H 0.169062 26 H 0.152101 27 C -0.449959 28 H 0.150086 29 H 0.148231 30 H 0.134325 31 C -0.455978 32 H 0.171650 33 H 0.138609 34 H 0.148228 35 H 0.156523 36 C -0.208283 37 C -0.109839 38 S 0.342801 39 C -0.343188 40 C -0.109303 41 H 0.155674 42 H 0.146812 43 C -0.208286 44 C -0.109832 45 C -0.109304 46 H 0.155670 47 C -0.343194 48 H 0.146813 49 S 0.342793 50 H 0.179204 51 C 0.559302 52 H 0.179204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.352185 2 C -0.076982 3 C -0.076987 4 N -0.594777 5 O -0.526589 6 C 0.177966 7 C 0.084943 10 C -0.017314 14 C -0.012615 19 C 0.559303 20 N -0.594776 21 C 0.352212 22 O -0.526568 23 C 0.177944 24 C 0.084945 27 C -0.017317 31 C -0.012618 36 C -0.208283 37 C 0.045836 38 S 0.342801 39 C -0.163984 40 C 0.037509 43 C -0.208286 44 C 0.045837 45 C 0.037510 47 C -0.163990 49 S 0.342793 51 C 0.559302 Electronic spatial extent (au): = 13356.9390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.4814 YY= -177.9627 ZZ= -181.6802 XY= -7.7800 XZ= -0.0252 YZ= -4.6261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.5600 YY= -10.9213 ZZ= -14.6388 XY= -7.7800 XZ= -0.0252 YZ= -4.6261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0100 YYY= -0.0019 ZZZ= 0.0009 XYY= 0.0018 XXY= -0.0040 XXZ= -0.0178 XZZ= 0.0034 YZZ= -0.0005 YYZ= -0.0032 XYZ= 0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10416.7034 YYYY= -6031.0326 ZZZZ= -615.5118 XXXY= -319.7377 XXXZ= -63.3893 YYYX= -329.4207 YYYZ= -89.0975 ZZZX= 15.8851 ZZZY= 19.7957 XXYY= -2540.9791 XXZZ= -2061.4426 YYZZ= -1185.6714 XXYZ= 5.3223 YYXZ= -2.0317 ZZXY= 66.6653 N-N= 2.963507198664D+03 E-N=-1.040233560607D+04 KE= 1.895879206615D+03 1\1\GINC-DYN-191-227\FOpt\RB3LYP\6-31G(d)\C22H24N2O2S2\JOHN\31-Jan-201 6\0\\#n B3LYP/6-31G(d) Opt\\DPP monomer h-bond, h-bond second attempt\ \0,1\C,-1.6526598442,0.482218113,0.0051896795\C,-0.2873825642,0.703076 764,0.1462798408\C,0.4108223472,-0.5309092112,0.0313644078\N,-1.825541 2563,-0.8921093078,-0.199340526\O,-0.4672674784,-2.7787963653,-0.43274 70464\C,-3.0137293822,-1.6398221898,-0.6179689633\C,-3.5113265476,-2.6 749213282,0.4151377523\H,-2.7370792808,-2.1809262688,-1.5299182515\H,- 3.7962097922,-0.9276839712,-0.8848841942\C,-4.6528195572,-3.4950100149 ,-0.2028932114\H,-5.5202662044,-2.8614439592,-0.4329207533\H,-4.989502 7772,-4.2757009404,0.4884037325\H,-4.3388636518,-3.9852311942,-1.13184 23124\C,-3.931253994,-2.0619035177,1.7570483003\H,-2.6666329127,-3.348 2707828,0.5969802602\H,-4.8604491616,-1.4835966331,1.6672174476\H,-3.1 565893466,-1.4035629313,2.1650574526\H,-4.1172926858,-2.8514469997,2.4 942162781\C,0.6845354558,1.7470814164,0.3991361083\N,1.949059167,1.064 3858529,0.3762115756\C,1.7761404997,-0.3099642146,0.1719756881\O,0.590 8177283,2.951085656,0.6096502102\C,3.1372771662,1.8121007676,0.7946591 212\C,3.6347361375,2.8472536815,-0.2384587798\H,2.8607991558,2.3531866 187,1.706683442\H,3.9198348055,1.0999986395,1.061456839\C,4.7764109916 ,3.6671964637,0.3794268699\H,4.4627111295,4.1572583725,1.3085485509\H, 5.1129423713,4.4480031275,-0.3118122771\H,5.6438896751,3.0335505885,0. 6091103501\C,4.0543651153,2.2343583939,-1.5805304639\H,2.790062691,3.5 206858688,-0.4201001316\H,4.9835460389,1.6559960934,-1.4909684002\H,4. 2402680823,3.023970879,-2.3176563318\H,3.2795814444,1.5760959196,-1.98 84375496\C,2.8457768531,-1.2843447868,0.1285403473\C,4.1962358541,-1.1 290876192,-0.1493153977\S,2.4921365711,-2.9824324854,0.4322543023\C,4. 1455175457,-3.4178790603,0.216902953\C,4.931008837,-2.3393759975,-0.10 05096442\H,4.6434300759,-0.1849349353,-0.4236530365\H,5.9947135054,-2. 4056662876,-0.3005072483\C,-2.7223742595,1.456539128,0.0483596792\C,-4 .0729314335,1.3012374353,0.3257050213\C,-4.8077255682,2.5115113018,0.2 766823182\H,-4.5202059698,0.3570567319,0.5998137749\C,-4.022131816,3.5 900510184,-0.0403485777\H,-5.8714990458,2.577771581,0.4763084593\S,-2. 3686598145,3.1546576123,-0.2550800697\H,-4.3216922164,4.6251611606,-0. 140699492\C,-0.5610491162,-1.574810717,-0.2220392681\H,4.4451307126,-4 .4529745365,0.3172163544\\Version=EM64M-G09RevD.01\State=1-A\HF=-1909. 1239611\RMSD=8.541e-09\RMSF=5.737e-06\Dipole=-0.0000528,-0.0000018,-0. 0001905\Quadrupole=19.1302664,-8.4482578,-10.6820086,-5.535064,-0.5648 036,-3.3706748\PG=C01 [X(C22H24N2O2S2)]\\@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 3 hours 32 minutes 56.4 seconds. File lengths (MBytes): RWF= 142 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 31 16:20:20 2016.