Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23783.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------- L_cystathionine_5347 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.9078 -1.6348 -0.0277 C 1.3581 -1.5358 -0.0093 C 3.431 -2.9922 -0.0112 N 3.4234 -0.9143 -1.2029 C 0.7732 -0.1053 0.0019 O 4.6396 -3.1926 0.0123 O 2.7217 -3.9885 -0.0132 S -1.0266 -0.2512 -0.0306 C -1.5219 1.4856 0.0053 C -3.0694 1.6066 0.0314 C -3.5942 2.9604 0.0136 N -3.5955 0.8878 1.2054 O -4.8053 3.1513 -0.0114 O -2.8841 3.9553 0.0146 H 3.2867 -1.1212 0.8603 H 0.9924 -2.0578 0.8814 H 0.9695 -2.0659 -0.8852 H 4.4437 -0.9659 -1.1894 H 3.0985 -1.407 -2.0377 H 1.092 0.4303 0.8993 H 1.096 0.4556 -0.8777 H 4.9554 -4.0146 0.0172 H -1.1199 1.974 -0.886 H -1.0885 1.964 0.8872 H -3.4568 1.0989 -0.8573 H -4.6161 0.9302 1.1826 H -3.2789 1.3785 2.0442 H -5.1317 3.9687 -0.0174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.553 estimate D2E/DX2 ! ! R2 R(1,3) 1.4548 estimate D2E/DX2 ! ! R3 R(1,4) 1.4718 estimate D2E/DX2 ! ! R4 R(1,15) 1.0936 estimate D2E/DX2 ! ! R5 R(2,5) 1.5455 estimate D2E/DX2 ! ! R6 R(2,16) 1.0952 estimate D2E/DX2 ! ! R7 R(2,17) 1.0951 estimate D2E/DX2 ! ! R8 R(3,6) 1.2253 estimate D2E/DX2 ! ! R9 R(3,7) 1.223 estimate D2E/DX2 ! ! R10 R(4,18) 1.0217 estimate D2E/DX2 ! ! R11 R(4,19) 1.0224 estimate D2E/DX2 ! ! R12 R(5,8) 1.806 estimate D2E/DX2 ! ! R13 R(5,20) 1.0926 estimate D2E/DX2 ! ! R14 R(5,21) 1.092 estimate D2E/DX2 ! ! R15 R(6,22) 0.8806 estimate D2E/DX2 ! ! R16 R(8,9) 1.8064 estimate D2E/DX2 ! ! R17 R(9,10) 1.5524 estimate D2E/DX2 ! ! R18 R(9,23) 1.093 estimate D2E/DX2 ! ! R19 R(9,24) 1.0929 estimate D2E/DX2 ! ! R20 R(10,11) 1.4521 estimate D2E/DX2 ! ! R21 R(10,12) 1.4737 estimate D2E/DX2 ! ! R22 R(10,25) 1.0944 estimate D2E/DX2 ! ! R23 R(11,13) 1.2263 estimate D2E/DX2 ! ! R24 R(11,14) 1.2223 estimate D2E/DX2 ! ! R25 R(12,26) 1.0217 estimate D2E/DX2 ! ! R26 R(12,27) 1.0221 estimate D2E/DX2 ! ! R27 R(13,28) 0.8802 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.722 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.1381 estimate D2E/DX2 ! ! A3 A(2,1,15) 107.8298 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.8667 estimate D2E/DX2 ! ! A5 A(3,1,15) 107.7213 estimate D2E/DX2 ! ! A6 A(4,1,15) 107.2834 estimate D2E/DX2 ! ! A7 A(1,2,5) 115.8966 estimate D2E/DX2 ! ! A8 A(1,2,16) 108.2068 estimate D2E/DX2 ! ! A9 A(1,2,17) 108.2869 estimate D2E/DX2 ! ! A10 A(5,2,16) 107.9919 estimate D2E/DX2 ! ! A11 A(5,2,17) 108.6358 estimate D2E/DX2 ! ! A12 A(16,2,17) 107.5339 estimate D2E/DX2 ! ! A13 A(1,3,6) 120.4995 estimate D2E/DX2 ! ! A14 A(1,3,7) 123.4691 estimate D2E/DX2 ! ! A15 A(6,3,7) 116.0305 estimate D2E/DX2 ! ! A16 A(1,4,18) 108.3353 estimate D2E/DX2 ! ! A17 A(1,4,19) 107.7434 estimate D2E/DX2 ! ! A18 A(18,4,19) 107.6868 estimate D2E/DX2 ! ! A19 A(2,5,8) 107.5928 estimate D2E/DX2 ! ! A20 A(2,5,20) 110.4415 estimate D2E/DX2 ! ! A21 A(2,5,21) 110.9596 estimate D2E/DX2 ! ! A22 A(8,5,20) 110.1913 estimate D2E/DX2 ! ! A23 A(8,5,21) 108.7588 estimate D2E/DX2 ! ! A24 A(20,5,21) 108.8766 estimate D2E/DX2 ! ! A25 A(3,6,22) 120.4311 estimate D2E/DX2 ! ! A26 A(5,8,9) 101.2575 estimate D2E/DX2 ! ! A27 A(8,9,10) 110.4012 estimate D2E/DX2 ! ! A28 A(8,9,23) 108.2152 estimate D2E/DX2 ! ! A29 A(8,9,24) 109.1577 estimate D2E/DX2 ! ! A30 A(10,9,23) 110.2135 estimate D2E/DX2 ! ! A31 A(10,9,24) 110.3412 estimate D2E/DX2 ! ! A32 A(23,9,24) 108.4565 estimate D2E/DX2 ! ! A33 A(9,10,11) 115.6406 estimate D2E/DX2 ! ! A34 A(9,10,12) 109.3439 estimate D2E/DX2 ! ! A35 A(9,10,25) 107.6414 estimate D2E/DX2 ! ! A36 A(11,10,12) 109.6024 estimate D2E/DX2 ! ! A37 A(11,10,25) 107.1355 estimate D2E/DX2 ! ! A38 A(12,10,25) 107.1141 estimate D2E/DX2 ! ! A39 A(10,11,13) 120.1535 estimate D2E/DX2 ! ! A40 A(10,11,14) 123.2907 estimate D2E/DX2 ! ! A41 A(13,11,14) 116.5545 estimate D2E/DX2 ! ! A42 A(10,12,26) 108.5772 estimate D2E/DX2 ! ! A43 A(10,12,27) 108.0014 estimate D2E/DX2 ! ! A44 A(26,12,27) 107.9275 estimate D2E/DX2 ! ! A45 A(11,13,28) 120.7265 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 178.8399 estimate D2E/DX2 ! ! D2 D(3,1,2,16) 57.4307 estimate D2E/DX2 ! ! D3 D(3,1,2,17) -58.8463 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -57.3953 estimate D2E/DX2 ! ! D5 D(4,1,2,16) -178.8045 estimate D2E/DX2 ! ! D6 D(4,1,2,17) 64.9185 estimate D2E/DX2 ! ! D7 D(15,1,2,5) 58.8338 estimate D2E/DX2 ! ! D8 D(15,1,2,16) -62.5754 estimate D2E/DX2 ! ! D9 D(15,1,2,17) -178.8524 estimate D2E/DX2 ! ! D10 D(2,1,3,6) -178.0607 estimate D2E/DX2 ! ! D11 D(2,1,3,7) 1.5886 estimate D2E/DX2 ! ! D12 D(4,1,3,6) 58.5634 estimate D2E/DX2 ! ! D13 D(4,1,3,7) -121.7873 estimate D2E/DX2 ! ! D14 D(15,1,3,6) -57.9944 estimate D2E/DX2 ! ! D15 D(15,1,3,7) 121.655 estimate D2E/DX2 ! ! D16 D(2,1,4,18) 178.5084 estimate D2E/DX2 ! ! D17 D(2,1,4,19) -65.2545 estimate D2E/DX2 ! ! D18 D(3,1,4,18) -54.9013 estimate D2E/DX2 ! ! D19 D(3,1,4,19) 61.3359 estimate D2E/DX2 ! ! D20 D(15,1,4,18) 61.9311 estimate D2E/DX2 ! ! D21 D(15,1,4,19) 178.1683 estimate D2E/DX2 ! ! D22 D(1,2,5,8) 178.2335 estimate D2E/DX2 ! ! D23 D(1,2,5,20) -61.4613 estimate D2E/DX2 ! ! D24 D(1,2,5,21) 59.3698 estimate D2E/DX2 ! ! D25 D(16,2,5,8) -60.2426 estimate D2E/DX2 ! ! D26 D(16,2,5,20) 60.0626 estimate D2E/DX2 ! ! D27 D(16,2,5,21) -179.1062 estimate D2E/DX2 ! ! D28 D(17,2,5,8) 56.1045 estimate D2E/DX2 ! ! D29 D(17,2,5,20) 176.4097 estimate D2E/DX2 ! ! D30 D(17,2,5,21) -62.7591 estimate D2E/DX2 ! ! D31 D(1,3,6,22) -179.6173 estimate D2E/DX2 ! ! D32 D(7,3,6,22) 0.7083 estimate D2E/DX2 ! ! D33 D(2,5,8,9) 179.3961 estimate D2E/DX2 ! ! D34 D(20,5,8,9) 58.9329 estimate D2E/DX2 ! ! D35 D(21,5,8,9) -60.3389 estimate D2E/DX2 ! ! D36 D(5,8,9,10) -178.1173 estimate D2E/DX2 ! ! D37 D(5,8,9,23) 61.1868 estimate D2E/DX2 ! ! D38 D(5,8,9,24) -56.6626 estimate D2E/DX2 ! ! D39 D(8,9,10,11) -177.9015 estimate D2E/DX2 ! ! D40 D(8,9,10,12) 57.8415 estimate D2E/DX2 ! ! D41 D(8,9,10,25) -58.193 estimate D2E/DX2 ! ! D42 D(23,9,10,11) -58.4075 estimate D2E/DX2 ! ! D43 D(23,9,10,12) 177.3356 estimate D2E/DX2 ! ! D44 D(23,9,10,25) 61.3011 estimate D2E/DX2 ! ! D45 D(24,9,10,11) 61.3481 estimate D2E/DX2 ! ! D46 D(24,9,10,12) -62.9089 estimate D2E/DX2 ! ! D47 D(24,9,10,25) -178.9434 estimate D2E/DX2 ! ! D48 D(9,10,11,13) 177.6512 estimate D2E/DX2 ! ! D49 D(9,10,11,14) -1.9232 estimate D2E/DX2 ! ! D50 D(12,10,11,13) -58.2264 estimate D2E/DX2 ! ! D51 D(12,10,11,14) 122.1993 estimate D2E/DX2 ! ! D52 D(25,10,11,13) 57.6666 estimate D2E/DX2 ! ! D53 D(25,10,11,14) -121.9078 estimate D2E/DX2 ! ! D54 D(9,10,12,26) -176.8607 estimate D2E/DX2 ! ! D55 D(9,10,12,27) 66.3533 estimate D2E/DX2 ! ! D56 D(11,10,12,26) 55.4158 estimate D2E/DX2 ! ! D57 D(11,10,12,27) -61.3703 estimate D2E/DX2 ! ! D58 D(25,10,12,26) -60.4908 estimate D2E/DX2 ! ! D59 D(25,10,12,27) -177.2769 estimate D2E/DX2 ! ! D60 D(10,11,13,28) 179.6263 estimate D2E/DX2 ! ! D61 D(14,11,13,28) -0.7714 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 143 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552968 0.000000 3 C 1.454835 2.533381 0.000000 4 N 1.471754 2.465037 2.395386 0.000000 5 C 2.626169 1.545498 3.924062 3.021520 0.000000 6 O 2.329694 3.676098 1.225327 2.854208 4.947785 7 O 2.361090 2.806271 1.222998 3.370234 4.344666 8 S 4.170595 2.708772 5.232939 4.649354 1.805996 9 C 5.418508 4.174143 6.676989 5.628078 2.792572 10 C 6.799786 5.429465 7.962787 7.073534 4.206786 11 C 7.962008 6.688917 9.208013 8.108013 5.335994 12 N 7.083570 5.646901 8.118264 7.636258 4.638987 13 O 9.077386 7.743152 10.275175 9.255284 6.459511 14 O 8.049665 6.938949 9.388765 8.061009 5.464840 15 H 1.093569 2.155828 2.069052 2.078049 2.843692 16 H 2.161978 1.095247 2.759820 3.400244 2.152632 17 H 2.162906 1.095088 2.771442 2.729238 2.160887 18 H 2.038618 3.352365 2.553352 1.021693 3.953783 19 H 2.031836 2.675815 2.594247 1.022352 3.355803 20 H 2.901913 2.182181 4.244224 3.415058 1.092624 21 H 2.893940 2.188262 4.253278 2.720142 1.092019 22 H 3.139766 4.368721 1.835730 3.667087 5.724828 23 H 5.475626 4.384950 6.792577 5.392984 2.948844 24 H 5.455164 4.363274 6.767342 5.745465 2.920905 25 H 6.976352 5.553738 8.055729 7.177016 4.481208 26 H 8.040717 6.572127 9.031401 8.586405 5.613454 27 H 7.186655 5.849083 8.267433 7.792395 4.774114 28 H 9.799637 8.509823 11.035126 9.921635 7.173959 6 7 8 9 10 6 O 0.000000 7 O 2.076643 0.000000 8 S 6.384316 5.293153 0.000000 9 C 7.736258 6.926345 1.806401 0.000000 10 C 9.080824 8.052576 2.761937 1.552443 0.000000 11 C 10.278856 9.390342 4.112043 2.543527 1.452070 12 N 9.267687 8.072813 3.069896 2.469296 1.473679 13 O 11.377687 10.374607 5.084874 3.681786 2.324065 14 O 10.377791 9.722640 4.598586 2.820478 2.356058 15 H 2.615366 3.050186 4.489450 5.536160 6.966202 16 H 3.917292 2.741968 2.858655 4.432261 5.536113 17 H 3.942663 2.743534 2.829822 4.428681 5.535352 18 H 2.537844 3.672171 5.637180 6.559386 8.034599 19 H 3.125037 3.302230 4.730832 5.821433 7.169794 20 H 5.147586 4.797330 2.411975 2.957257 4.410690 21 H 5.163193 4.810435 2.392191 2.948557 4.416087 22 H 0.880589 2.234059 7.067516 8.497515 9.797730 23 H 7.789258 7.146403 2.385776 1.092957 2.185671 24 H 7.756746 7.124647 2.398604 1.092909 2.187257 25 H 9.204611 8.047857 2.900358 2.153475 1.094361 26 H 10.199758 8.914418 3.968888 3.356870 2.043296 27 H 9.366227 8.309319 3.468944 2.693628 2.036488 28 H 12.114595 11.180024 5.887238 4.381433 3.136077 11 12 13 14 15 11 C 0.000000 12 N 2.390828 0.000000 13 O 1.226308 2.840361 0.000000 14 O 1.222321 3.366549 2.082811 0.000000 15 H 8.045070 7.177733 9.192093 8.035225 0.000000 16 H 6.853635 5.461718 7.845071 7.206661 2.478200 17 H 6.848276 5.825305 7.831412 7.205187 3.051007 18 H 9.026122 8.590693 10.192302 8.908674 2.358821 19 H 8.250712 7.784179 9.346339 8.292026 2.918134 20 H 5.398735 4.719710 6.558305 5.386807 2.688007 21 H 5.391328 5.151337 6.545427 5.374504 3.210313 22 H 11.033870 9.927902 12.108766 11.179315 3.444872 23 H 2.811481 3.417950 3.966501 2.801612 5.661091 24 H 2.834523 2.746727 4.003969 2.819732 5.353649 25 H 2.059740 2.078108 2.597373 3.040924 7.304368 26 H 2.555886 1.021735 2.528778 3.676313 8.171069 27 H 2.593291 1.022060 3.114195 3.303792 7.124410 28 H 1.838895 3.653368 0.880179 2.247868 9.876583 16 17 18 19 20 16 H 0.000000 17 H 1.766767 0.000000 18 H 4.170363 3.656857 0.000000 19 H 3.657915 2.508993 1.650377 0.000000 20 H 2.490157 3.070906 4.188787 4.003459 0.000000 21 H 3.069584 2.524682 3.650331 2.970671 1.777185 22 H 4.503474 4.527599 3.318477 3.803981 5.954922 23 H 4.882717 4.548229 6.299898 5.527429 3.234626 24 H 4.528251 4.859718 6.595591 6.119612 2.665889 25 H 5.725663 5.441403 8.172612 7.116519 4.921814 26 H 6.361929 6.667184 9.555185 8.680316 5.736947 27 H 5.603951 6.204368 8.694305 8.067971 4.616779 28 H 8.638932 8.625202 10.835689 10.035734 7.217690 21 22 23 24 25 21 H 0.000000 22 H 5.973148 0.000000 23 H 2.686228 8.578366 0.000000 24 H 3.187818 8.545717 1.773506 0.000000 25 H 4.598069 9.883205 2.495541 3.066027 0.000000 26 H 6.090827 10.836181 4.194286 3.687813 2.352367 27 H 5.341254 10.049774 3.688085 2.545449 2.920364 28 H 7.201822 12.864053 4.563752 4.602672 3.427313 26 27 28 26 H 0.000000 27 H 1.652704 0.000000 28 H 3.307314 3.793705 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396820 0.458481 0.321457 2 6 0 2.093479 -0.313479 -0.020724 3 6 0 4.623318 -0.295419 0.111974 4 7 0 3.437371 1.706206 -0.458028 5 6 0 0.772682 0.452611 0.218370 6 8 0 5.711278 0.199447 0.381929 7 8 0 4.646850 -1.436785 -0.326722 8 16 0 -0.583285 -0.622966 -0.297491 9 6 0 -2.015541 0.415721 0.067004 10 6 0 -3.330566 -0.341077 -0.261697 11 6 0 -4.556144 0.409685 -0.054766 12 7 0 -3.380497 -1.592775 0.514503 13 8 0 -5.640390 -0.093222 -0.329224 14 8 0 -4.578155 1.550778 0.382830 15 1 0 3.353530 0.736789 1.378134 16 1 0 2.068549 -1.227240 0.582588 17 1 0 2.138230 -0.613919 -1.072841 18 1 0 4.286188 2.215614 -0.205300 19 1 0 3.509056 1.454048 -1.446199 20 1 0 0.667634 0.711678 1.274626 21 1 0 0.739524 1.368700 -0.375083 22 1 0 6.453418 -0.255832 0.250066 23 1 0 -1.941467 1.323847 -0.536631 24 1 0 -1.993871 0.699018 1.122335 25 1 0 -3.297573 -0.619260 -1.319597 26 1 0 -4.223644 -2.106013 0.250622 27 1 0 -3.457842 -1.348071 1.503819 28 1 0 -6.388248 0.353204 -0.202226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2157891 0.1603867 0.1525880 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 999.2001199296 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.68381128 A.U. after 14 cycles Convg = 0.5620D-08 -V/T = 2.0056 S**2 = 0.0000 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85296 -19.20440 -19.20244 -19.11301 -19.11040 Alpha occ. eigenvalues -- -14.32881 -14.32698 -10.30949 -10.30674 -10.23481 Alpha occ. eigenvalues -- -10.23023 -10.21072 -10.20266 -10.18970 -7.91487 Alpha occ. eigenvalues -- -5.88019 -5.87635 -5.86910 -1.17190 -1.17064 Alpha occ. eigenvalues -- -1.00390 -1.00063 -0.90617 -0.90565 -0.80456 Alpha occ. eigenvalues -- -0.76493 -0.74810 -0.73351 -0.69225 -0.64774 Alpha occ. eigenvalues -- -0.60005 -0.57308 -0.52975 -0.52193 -0.51075 Alpha occ. eigenvalues -- -0.50902 -0.48600 -0.48467 -0.47412 -0.47344 Alpha occ. eigenvalues -- -0.45496 -0.43943 -0.41688 -0.40700 -0.39800 Alpha occ. eigenvalues -- -0.38586 -0.38514 -0.36645 -0.34991 -0.34558 Alpha occ. eigenvalues -- -0.34032 -0.31003 -0.30693 -0.29800 -0.27713 Alpha occ. eigenvalues -- -0.27442 -0.23843 -0.23718 -0.20288 Alpha virt. eigenvalues -- 0.01414 0.01637 0.05956 0.07221 0.07614 Alpha virt. eigenvalues -- 0.09351 0.10273 0.10793 0.11176 0.12325 Alpha virt. eigenvalues -- 0.12585 0.14088 0.15627 0.16054 0.17387 Alpha virt. eigenvalues -- 0.18123 0.18998 0.19363 0.19809 0.23306 Alpha virt. eigenvalues -- 0.24181 0.25329 0.26761 0.28585 0.31159 Alpha virt. eigenvalues -- 0.34974 0.35809 0.38426 0.39964 0.40389 Alpha virt. eigenvalues -- 0.42541 0.43673 0.48671 0.52048 0.53173 Alpha virt. eigenvalues -- 0.54472 0.54621 0.55383 0.57294 0.58501 Alpha virt. eigenvalues -- 0.59656 0.60587 0.61176 0.62775 0.63275 Alpha virt. eigenvalues -- 0.65241 0.65932 0.66848 0.67351 0.69636 Alpha virt. eigenvalues -- 0.70924 0.71770 0.72466 0.75295 0.78097 Alpha virt. eigenvalues -- 0.79927 0.80645 0.82245 0.84608 0.85140 Alpha virt. eigenvalues -- 0.85753 0.86905 0.87818 0.87972 0.88176 Alpha virt. eigenvalues -- 0.88386 0.89237 0.89871 0.91884 0.92348 Alpha virt. eigenvalues -- 0.92683 0.93465 0.94446 0.95065 0.95233 Alpha virt. eigenvalues -- 0.96212 0.96539 0.97077 0.97403 0.97846 Alpha virt. eigenvalues -- 1.00397 1.00466 1.02042 1.04367 1.05750 Alpha virt. eigenvalues -- 1.08147 1.10202 1.12809 1.14132 1.14374 Alpha virt. eigenvalues -- 1.16216 1.18560 1.21831 1.28301 1.28985 Alpha virt. eigenvalues -- 1.35063 1.36782 1.40450 1.40739 1.43630 Alpha virt. eigenvalues -- 1.46542 1.47546 1.51885 1.52408 1.55749 Alpha virt. eigenvalues -- 1.56087 1.63631 1.64962 1.66698 1.68606 Alpha virt. eigenvalues -- 1.69389 1.73823 1.75848 1.76838 1.79057 Alpha virt. eigenvalues -- 1.80981 1.82948 1.84086 1.85399 1.85668 Alpha virt. eigenvalues -- 1.87519 1.88924 1.89739 1.92745 1.94697 Alpha virt. eigenvalues -- 1.96678 1.97626 2.00106 2.01463 2.02171 Alpha virt. eigenvalues -- 2.03972 2.07060 2.07923 2.09187 2.10763 Alpha virt. eigenvalues -- 2.14726 2.15532 2.17030 2.18562 2.19985 Alpha virt. eigenvalues -- 2.20804 2.22146 2.28106 2.31540 2.33912 Alpha virt. eigenvalues -- 2.34967 2.37677 2.38340 2.44121 2.44820 Alpha virt. eigenvalues -- 2.49822 2.50650 2.60060 2.62035 2.64961 Alpha virt. eigenvalues -- 2.65255 2.69090 2.69772 2.69935 2.72495 Alpha virt. eigenvalues -- 2.74154 2.89304 2.89735 2.93952 2.94412 Alpha virt. eigenvalues -- 3.07235 3.07950 3.20038 3.20445 3.79075 Alpha virt. eigenvalues -- 3.79475 3.91721 3.93550 3.96753 4.15976 Alpha virt. eigenvalues -- 4.16820 4.22079 4.27435 4.34433 4.36084 Alpha virt. eigenvalues -- 4.43218 4.63121 4.66065 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.077582 2 C -0.265138 3 C 0.534117 4 N -0.703798 5 C -0.409812 6 O -0.484466 7 O -0.504674 8 S 0.118148 9 C -0.395876 10 C -0.085727 11 C 0.526625 12 N -0.685953 13 O -0.480790 14 O -0.504365 15 H 0.160773 16 H 0.171499 17 H 0.162252 18 H 0.309374 19 H 0.302411 20 H 0.157079 21 H 0.182950 22 H 0.414972 23 H 0.181265 24 H 0.169296 25 H 0.177932 26 H 0.310831 27 H 0.302325 28 H 0.416331 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.083192 2 C 0.068613 3 C 0.534117 4 N -0.092014 5 C -0.069782 6 O -0.069494 7 O -0.504674 8 S 0.118148 9 C -0.045314 10 C 0.092204 11 C 0.526625 12 N -0.072797 13 O -0.064459 14 O -0.504365 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6531.4204 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0182 Y= 1.3230 Z= 0.5881 Tot= 1.4479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.148752737 RMS 0.025567003 Step number 1 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00286 0.00291 Eigenvalues --- 0.00717 0.00743 0.01363 0.01400 0.01952 Eigenvalues --- 0.01984 0.03178 0.03989 0.04002 0.04244 Eigenvalues --- 0.04357 0.04574 0.04662 0.04704 0.04825 Eigenvalues --- 0.05142 0.05189 0.05208 0.05626 0.05628 Eigenvalues --- 0.06860 0.06947 0.08760 0.10846 0.11157 Eigenvalues --- 0.12523 0.13451 0.13678 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17692 Eigenvalues --- 0.17835 0.18828 0.18953 0.21988 0.22022 Eigenvalues --- 0.22029 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25619 0.25650 0.27400 0.27445 Eigenvalues --- 0.28037 0.34213 0.34231 0.34314 0.34403 Eigenvalues --- 0.34473 0.34479 0.34511 0.34580 0.35303 Eigenvalues --- 0.35531 0.37618 0.37975 0.43965 0.44011 Eigenvalues --- 0.44062 0.44069 0.76767 0.76903 0.92642 Eigenvalues --- 0.93061 0.94067 0.943621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.387D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.586D-01. Angle between NR and scaled steps= 62.75 degrees. Angle between quadratic step and forces= 18.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05056126 RMS(Int)= 0.00101890 Iteration 2 RMS(Cart)= 0.00209072 RMS(Int)= 0.00003396 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00003388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93468 -0.01171 0.00000 -0.01851 -0.01851 2.91618 R2 2.74924 0.04001 0.00000 0.05445 0.05445 2.80369 R3 2.78121 0.01052 0.00000 0.01474 0.01474 2.79595 R4 2.06655 0.00515 0.00000 0.00733 0.00733 2.07388 R5 2.92057 -0.00711 0.00000 -0.01113 -0.01113 2.90944 R6 2.06972 -0.00034 0.00000 -0.00049 -0.00049 2.06923 R7 2.06942 0.00079 0.00000 0.00112 0.00112 2.07054 R8 2.31553 0.14875 0.00000 0.11538 0.11538 2.43092 R9 2.31113 0.02503 0.00000 0.01926 0.01926 2.33039 R10 1.93072 -0.00204 0.00000 -0.00255 -0.00255 1.92817 R11 1.93197 -0.00149 0.00000 -0.00186 -0.00186 1.93010 R12 3.41284 0.01193 0.00000 0.01939 0.01939 3.43223 R13 2.06476 0.00302 0.00000 0.00430 0.00430 2.06906 R14 2.06362 0.00143 0.00000 0.00203 0.00203 2.06564 R15 1.66407 0.11580 0.00000 0.10281 0.10281 1.76689 R16 3.41360 0.01209 0.00000 0.01966 0.01966 3.43327 R17 2.93369 -0.01220 0.00000 -0.01928 -0.01928 2.91442 R18 2.06539 0.00062 0.00000 0.00089 0.00089 2.06628 R19 2.06530 0.00194 0.00000 0.00276 0.00276 2.06806 R20 2.74401 0.04167 0.00000 0.05644 0.05644 2.80045 R21 2.78485 0.00763 0.00000 0.01072 0.01072 2.79557 R22 2.06804 0.00430 0.00000 0.00613 0.00613 2.07418 R23 2.31739 0.14526 0.00000 0.11304 0.11304 2.43043 R24 2.30985 0.02590 0.00000 0.01989 0.01989 2.32974 R25 1.93080 -0.00260 0.00000 -0.00326 -0.00326 1.92754 R26 1.93141 -0.00170 0.00000 -0.00213 -0.00213 1.92929 R27 1.66330 0.11648 0.00000 0.10330 0.10330 1.76659 A1 2.00228 -0.01193 0.00000 -0.02215 -0.02216 1.98012 A2 1.90482 0.00368 0.00000 0.00681 0.00688 1.91170 A3 1.88198 0.00316 0.00000 0.00558 0.00557 1.88756 A4 1.91754 0.00757 0.00000 0.01441 0.01445 1.93199 A5 1.88009 0.00205 0.00000 0.00361 0.00360 1.88370 A6 1.87245 -0.00437 0.00000 -0.00795 -0.00799 1.86445 A7 2.02278 -0.01524 0.00000 -0.02629 -0.02624 1.99654 A8 1.88856 0.00392 0.00000 0.00636 0.00641 1.89497 A9 1.88996 0.00410 0.00000 0.00661 0.00665 1.89662 A10 1.88481 0.00597 0.00000 0.01091 0.01090 1.89572 A11 1.89605 0.00560 0.00000 0.01005 0.01004 1.90609 A12 1.87682 -0.00390 0.00000 -0.00687 -0.00695 1.86987 A13 2.10311 -0.04137 0.00000 -0.06797 -0.06797 2.03515 A14 2.15494 -0.00572 0.00000 -0.00940 -0.00940 2.14554 A15 2.02511 0.04710 0.00000 0.07739 0.07739 2.10250 A16 1.89081 0.00590 0.00000 0.01142 0.01140 1.90221 A17 1.88048 0.00374 0.00000 0.00727 0.00724 1.88772 A18 1.87949 -0.00401 0.00000 -0.00762 -0.00767 1.87182 A19 1.87785 0.00105 0.00000 0.00210 0.00210 1.87995 A20 1.92757 0.00034 0.00000 0.00037 0.00036 1.92793 A21 1.93661 -0.00247 0.00000 -0.00489 -0.00490 1.93171 A22 1.92320 -0.00118 0.00000 -0.00232 -0.00232 1.92088 A23 1.89820 0.00311 0.00000 0.00705 0.00706 1.90526 A24 1.90026 -0.00080 0.00000 -0.00218 -0.00218 1.89807 A25 2.10192 -0.03184 0.00000 -0.06139 -0.06139 2.04053 A26 1.76728 -0.01349 0.00000 -0.02216 -0.02216 1.74512 A27 1.92686 -0.00105 0.00000 -0.00150 -0.00149 1.92537 A28 1.88871 0.00372 0.00000 0.00782 0.00782 1.89653 A29 1.90516 0.00243 0.00000 0.00542 0.00542 1.91058 A30 1.92359 -0.00361 0.00000 -0.00783 -0.00783 1.91575 A31 1.92582 -0.00075 0.00000 -0.00191 -0.00191 1.92390 A32 1.89292 -0.00058 0.00000 -0.00172 -0.00177 1.89116 A33 2.01831 -0.01668 0.00000 -0.03111 -0.03112 1.98719 A34 1.90841 0.00615 0.00000 0.01116 0.01128 1.91969 A35 1.87870 0.00321 0.00000 0.00538 0.00537 1.88407 A36 1.91292 0.00885 0.00000 0.01677 0.01685 1.92977 A37 1.86987 0.00401 0.00000 0.00751 0.00747 1.87734 A38 1.86949 -0.00521 0.00000 -0.00904 -0.00912 1.86037 A39 2.09707 -0.03936 0.00000 -0.06467 -0.06467 2.03241 A40 2.15183 -0.00481 0.00000 -0.00791 -0.00791 2.14392 A41 2.03426 0.04418 0.00000 0.07260 0.07260 2.10686 A42 1.89503 0.00415 0.00000 0.00807 0.00805 1.90308 A43 1.88498 0.00440 0.00000 0.00855 0.00853 1.89351 A44 1.88369 -0.00351 0.00000 -0.00663 -0.00667 1.87702 A45 2.10708 -0.03201 0.00000 -0.06172 -0.06172 2.04535 D1 3.12135 -0.00236 0.00000 -0.00478 -0.00477 3.11658 D2 1.00236 -0.00277 0.00000 -0.00597 -0.00596 0.99639 D3 -1.02706 -0.00243 0.00000 -0.00475 -0.00475 -1.03181 D4 -1.00174 0.00186 0.00000 0.00351 0.00349 -0.99824 D5 -3.12073 0.00145 0.00000 0.00231 0.00230 -3.11843 D6 1.13304 0.00179 0.00000 0.00353 0.00352 1.13656 D7 1.02684 0.00037 0.00000 0.00074 0.00075 1.02759 D8 -1.09215 -0.00004 0.00000 -0.00045 -0.00045 -1.09260 D9 -3.12156 0.00030 0.00000 0.00076 0.00077 -3.12080 D10 -3.10775 0.00069 0.00000 0.00101 0.00099 -3.10676 D11 0.02773 0.00258 0.00000 0.00597 0.00591 0.03364 D12 1.02212 -0.00138 0.00000 -0.00308 -0.00301 1.01912 D13 -2.12559 0.00051 0.00000 0.00188 0.00191 -2.12368 D14 -1.01219 -0.00140 0.00000 -0.00339 -0.00338 -1.01557 D15 2.12328 0.00049 0.00000 0.00158 0.00154 2.12482 D16 3.11556 0.00335 0.00000 0.00593 0.00588 3.12144 D17 -1.13891 0.00368 0.00000 0.00675 0.00673 -1.13217 D18 -0.95821 -0.00394 0.00000 -0.00735 -0.00733 -0.96554 D19 1.07051 -0.00360 0.00000 -0.00653 -0.00648 1.06403 D20 1.08090 0.00007 0.00000 0.00012 0.00010 1.08100 D21 3.10962 0.00040 0.00000 0.00094 0.00096 3.11058 D22 3.11076 0.00113 0.00000 0.00262 0.00262 3.11338 D23 -1.07270 0.00055 0.00000 0.00131 0.00131 -1.07139 D24 1.03620 -0.00187 0.00000 -0.00443 -0.00442 1.03178 D25 -1.05143 0.00048 0.00000 0.00144 0.00140 -1.05003 D26 1.04829 -0.00011 0.00000 0.00013 0.00009 1.04838 D27 -3.12599 -0.00252 0.00000 -0.00561 -0.00564 -3.13163 D28 0.97921 0.00205 0.00000 0.00451 0.00454 0.98375 D29 3.07893 0.00146 0.00000 0.00320 0.00323 3.08216 D30 -1.09535 -0.00095 0.00000 -0.00254 -0.00250 -1.09785 D31 -3.13491 0.00096 0.00000 0.00259 0.00267 -3.13225 D32 0.01236 -0.00064 0.00000 -0.00177 -0.00185 0.01051 D33 3.13105 0.00060 0.00000 0.00112 0.00111 3.13216 D34 1.02857 0.00023 0.00000 0.00074 0.00074 1.02931 D35 -1.05311 0.00000 0.00000 0.00046 0.00047 -1.05265 D36 -3.10873 -0.00282 0.00000 -0.00723 -0.00723 -3.11596 D37 1.06791 -0.00008 0.00000 -0.00164 -0.00162 1.06629 D38 -0.98895 -0.00284 0.00000 -0.00703 -0.00704 -0.99599 D39 -3.10497 0.00273 0.00000 0.00554 0.00550 -3.09946 D40 1.00952 -0.00162 0.00000 -0.00271 -0.00268 1.00685 D41 -1.01566 -0.00045 0.00000 -0.00081 -0.00081 -1.01647 D42 -1.01940 0.00438 0.00000 0.00932 0.00928 -1.01012 D43 3.09509 0.00002 0.00000 0.00108 0.00110 3.09619 D44 1.06991 0.00120 0.00000 0.00297 0.00297 1.07288 D45 1.07073 0.00087 0.00000 0.00098 0.00095 1.07168 D46 -1.09797 -0.00348 0.00000 -0.00726 -0.00723 -1.10519 D47 -3.12315 -0.00231 0.00000 -0.00537 -0.00536 -3.12851 D48 3.10060 -0.00158 0.00000 -0.00272 -0.00269 3.09791 D49 -0.03357 -0.00334 0.00000 -0.00733 -0.00726 -0.04083 D50 -1.01624 0.00134 0.00000 0.00253 0.00243 -1.01381 D51 2.13278 -0.00042 0.00000 -0.00208 -0.00214 2.13064 D52 1.00647 0.00195 0.00000 0.00461 0.00462 1.01109 D53 -2.12769 0.00019 0.00000 -0.00001 0.00005 -2.12764 D54 -3.08680 -0.00490 0.00000 -0.00903 -0.00896 -3.09576 D55 1.15808 -0.00534 0.00000 -0.01012 -0.01008 1.14801 D56 0.96719 0.00569 0.00000 0.01074 0.01068 0.97787 D57 -1.07111 0.00525 0.00000 0.00965 0.00957 -1.06154 D58 -1.05576 -0.00077 0.00000 -0.00183 -0.00181 -1.05757 D59 -3.09407 -0.00121 0.00000 -0.00292 -0.00293 -3.09699 D60 3.13507 -0.00084 0.00000 -0.00227 -0.00234 3.13273 D61 -0.01346 0.00063 0.00000 0.00175 0.00181 -0.01165 Item Value Threshold Converged? Maximum Force 0.148753 0.002500 NO RMS Force 0.025567 0.001667 NO Maximum Displacement 0.232906 0.010000 NO RMS Displacement 0.050759 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543175 0.000000 3 C 1.483647 2.530813 0.000000 4 N 1.479554 2.469247 2.437573 0.000000 5 C 2.591187 1.539609 3.912101 2.990071 0.000000 6 O 2.359118 3.705603 1.286385 2.870487 4.945699 7 O 2.389812 2.794545 1.233191 3.414299 4.326920 8 S 4.156952 2.714917 5.237300 4.636268 1.816259 9 C 5.373910 4.166478 6.661671 5.571008 2.782844 10 C 6.759760 5.424448 7.954661 7.016390 4.192627 11 C 7.906088 6.682438 9.191239 8.022409 5.315897 12 N 7.078224 5.668194 8.141335 7.616429 4.649188 13 O 9.063134 7.768259 10.295715 9.215694 6.475877 14 O 7.939445 6.889681 9.317488 7.918002 5.408125 15 H 1.097449 2.154258 2.099523 2.081699 2.810120 16 H 2.157976 1.094989 2.749036 3.407581 2.155403 17 H 2.159704 1.095681 2.766184 2.740281 2.163576 18 H 2.052460 3.356950 2.605686 1.020342 3.921545 19 H 2.043077 2.685484 2.636877 1.021366 3.332025 20 H 2.863336 2.178948 4.229273 3.378811 1.094898 21 H 2.848544 2.180327 4.234921 2.666308 1.093090 22 H 3.209797 4.430841 1.902070 3.732164 5.765359 23 H 5.424174 4.375041 6.772113 5.324529 2.939433 24 H 5.404864 4.354556 6.745686 5.683194 2.913787 25 H 6.951431 5.559093 8.062509 7.134866 4.475212 26 H 8.041248 6.598854 9.063496 8.569465 5.624342 27 H 7.170837 5.861473 8.276860 7.765580 4.781921 28 H 9.809078 8.566795 11.083804 9.898455 7.218591 6 7 8 9 10 6 O 0.000000 7 O 2.187264 0.000000 8 S 6.417897 5.286984 0.000000 9 C 7.727800 6.911199 1.816806 0.000000 10 C 9.087526 8.047613 2.761326 1.542242 0.000000 11 C 10.261525 9.387345 4.127984 2.534452 1.481935 12 N 9.316955 8.096071 3.078814 2.475258 1.479354 13 O 11.407273 10.401206 5.115063 3.706109 2.355428 14 O 10.289428 9.669258 4.595188 2.799849 2.386934 15 H 2.625891 3.083528 4.473283 5.481525 6.914283 16 H 3.953390 2.718160 2.871570 4.440161 5.550683 17 H 3.984273 2.724272 2.845485 4.437635 5.548759 18 H 2.543286 3.730997 5.623044 6.494949 7.969689 19 H 3.158418 3.352406 4.727130 5.777330 7.127624 20 H 5.128464 4.780030 2.421097 2.940551 4.388780 21 H 5.140502 4.789436 2.407709 2.939155 4.398257 22 H 0.934997 2.346088 7.139244 8.536298 9.851911 23 H 7.766333 7.127576 2.401616 1.093426 2.171308 24 H 7.732032 7.104854 2.413241 1.094370 2.177953 25 H 9.234140 8.056626 2.902895 2.150949 1.097606 26 H 10.261338 8.949675 3.979352 3.360748 2.052651 27 H 9.395265 8.317364 3.475513 2.705000 2.046645 28 H 12.163808 11.241429 5.957668 4.436168 3.207989 11 12 13 14 15 11 C 0.000000 12 N 2.434135 0.000000 13 O 1.286127 2.861140 0.000000 14 O 1.232847 3.412483 2.189459 0.000000 15 H 7.971139 7.161942 9.164524 7.904219 0.000000 16 H 6.874384 5.502696 7.892831 7.185607 2.481638 17 H 6.865522 5.860412 7.873648 7.182139 3.054194 18 H 8.925312 8.567077 10.140842 8.744401 2.369455 19 H 8.183682 7.778897 9.320661 8.169162 2.925537 20 H 5.364146 4.724340 6.567397 5.312734 2.642157 21 H 5.357705 5.157820 6.553699 5.303154 3.167525 22 H 11.069853 10.021231 12.188929 11.146465 3.503228 23 H 2.778408 3.419814 3.978563 2.753491 5.600235 24 H 2.812438 2.755507 4.028201 2.779386 5.290159 25 H 2.093455 2.078588 2.614266 3.077741 7.269317 26 H 2.607920 1.020011 2.538780 3.736012 8.159484 27 H 2.636767 1.020934 3.149500 3.356443 7.097441 28 H 1.904427 3.723683 0.934842 2.354107 9.868370 16 17 18 19 20 16 H 0.000000 17 H 1.762528 0.000000 18 H 4.180222 3.666281 0.000000 19 H 3.671558 2.527602 1.643858 0.000000 20 H 2.495694 3.074651 4.149488 3.976739 0.000000 21 H 3.069427 2.525640 3.594035 2.922183 1.778517 22 H 4.565232 4.595045 3.377435 3.878543 5.981740 23 H 4.887365 4.555400 6.221090 5.469936 3.218572 24 H 4.535141 4.866793 6.524118 6.071437 2.648565 25 H 5.749393 5.464862 8.123852 7.088203 4.909794 26 H 6.410229 6.709826 9.534120 8.679652 5.740531 27 H 5.632924 6.229483 8.662905 8.055458 4.619250 28 H 8.722582 8.702994 10.795901 10.029078 7.250088 21 22 23 24 25 21 H 0.000000 22 H 5.996716 0.000000 23 H 2.675099 8.604587 0.000000 24 H 3.181221 8.569777 1.773943 0.000000 25 H 4.587560 9.958449 2.487256 3.064610 0.000000 26 H 6.096203 10.942862 4.192626 3.691629 2.357540 27 H 5.349084 10.122712 3.698413 2.560865 2.925526 28 H 7.232814 12.967205 4.598169 4.649495 3.492325 26 27 28 26 H 0.000000 27 H 1.646384 0.000000 28 H 3.373082 3.870971 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.364116 0.461406 0.307452 2 6 0 2.096731 -0.350984 -0.031881 3 6 0 4.622805 -0.299895 0.114243 4 7 0 3.380022 1.708627 -0.488328 5 6 0 0.775973 0.407231 0.194183 6 8 0 5.715610 0.307184 0.417588 7 8 0 4.647861 -1.456664 -0.312393 8 16 0 -0.583231 -0.689989 -0.303278 9 6 0 -2.003459 0.383744 0.058430 10 6 0 -3.323195 -0.350836 -0.253342 11 6 0 -4.534359 0.475804 -0.039139 12 7 0 -3.402823 -1.602509 0.531172 13 8 0 -5.660711 -0.071725 -0.331822 14 8 0 -4.488440 1.629710 0.392489 15 1 0 3.307504 0.758411 1.362429 16 1 0 2.088818 -1.257622 0.582079 17 1 0 2.154573 -0.670284 -1.078408 18 1 0 4.210849 2.248013 -0.243611 19 1 0 3.462622 1.455956 -1.474494 20 1 0 0.668876 0.683654 1.248186 21 1 0 0.743875 1.315986 -0.412433 22 1 0 6.511971 -0.165893 0.290208 23 1 0 -1.927115 1.284158 -0.557205 24 1 0 -1.976127 0.682508 1.110875 25 1 0 -3.305284 -0.644352 -1.310823 26 1 0 -4.259037 -2.097609 0.281783 27 1 0 -3.464317 -1.360770 1.521165 28 1 0 -6.432120 0.437984 -0.193783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1175280 0.1612201 0.1529442 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 992.5800574003 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.74115983 A.U. after 13 cycles Convg = 0.4098D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.057110206 RMS 0.010448126 Step number 2 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.88D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00286 0.00291 Eigenvalues --- 0.00717 0.00743 0.01363 0.01400 0.01997 Eigenvalues --- 0.02025 0.03293 0.03989 0.04002 0.04312 Eigenvalues --- 0.04400 0.04492 0.04571 0.04720 0.04835 Eigenvalues --- 0.05127 0.05222 0.05232 0.05651 0.05678 Eigenvalues --- 0.06791 0.06852 0.08531 0.10840 0.11110 Eigenvalues --- 0.12361 0.13461 0.13668 0.15542 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.17676 Eigenvalues --- 0.17825 0.18817 0.18879 0.21934 0.21995 Eigenvalues --- 0.22032 0.24451 0.25000 0.25000 0.25000 Eigenvalues --- 0.25591 0.25639 0.27231 0.27424 0.27898 Eigenvalues --- 0.28164 0.34213 0.34231 0.34321 0.34413 Eigenvalues --- 0.34473 0.34479 0.34512 0.34581 0.35332 Eigenvalues --- 0.35597 0.37401 0.37873 0.43965 0.44011 Eigenvalues --- 0.44061 0.44068 0.72253 0.76836 0.84314 Eigenvalues --- 0.92851 0.94219 1.021921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.67223 -0.67223 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.13411144 RMS(Int)= 0.00593577 Iteration 2 RMS(Cart)= 0.01917958 RMS(Int)= 0.00008810 Iteration 3 RMS(Cart)= 0.00018537 RMS(Int)= 0.00002924 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002924 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91618 -0.00629 -0.00398 -0.00369 -0.00767 2.90851 R2 2.80369 0.02232 0.01171 0.01063 0.02234 2.82602 R3 2.79595 0.00249 0.00317 -0.00214 0.00103 2.79698 R4 2.07388 0.00186 0.00158 -0.00009 0.00148 2.07536 R5 2.90944 -0.00379 -0.00239 -0.00214 -0.00454 2.90490 R6 2.06923 -0.00015 -0.00010 -0.00004 -0.00014 2.06909 R7 2.07054 0.00050 0.00024 0.00033 0.00057 2.07111 R8 2.43092 0.05711 0.02481 0.00220 0.02701 2.45793 R9 2.33039 -0.01341 0.00414 -0.01272 -0.00857 2.32182 R10 1.92817 -0.00123 -0.00055 -0.00058 -0.00113 1.92704 R11 1.93010 -0.00069 -0.00040 -0.00017 -0.00058 1.92953 R12 3.43223 0.00818 0.00417 0.00768 0.01185 3.44408 R13 2.06906 0.00144 0.00092 0.00048 0.00141 2.07047 R14 2.06564 0.00039 0.00044 -0.00022 0.00022 2.06586 R15 1.76689 0.03847 0.02211 -0.00229 0.01981 1.78670 R16 3.43327 0.00780 0.00423 0.00677 0.01100 3.44426 R17 2.91442 -0.00693 -0.00414 -0.00457 -0.00872 2.90570 R18 2.06628 0.00020 0.00019 -0.00006 0.00014 2.06641 R19 2.06806 0.00092 0.00059 0.00030 0.00089 2.06895 R20 2.80045 0.02304 0.01213 0.01069 0.02282 2.82327 R21 2.79557 0.00079 0.00231 -0.00310 -0.00080 2.79478 R22 2.07418 0.00138 0.00132 -0.00034 0.00098 2.07515 R23 2.43043 0.05606 0.02430 0.00232 0.02663 2.45705 R24 2.32974 -0.01207 0.00428 -0.01209 -0.00782 2.32192 R25 1.92754 -0.00137 -0.00070 -0.00050 -0.00120 1.92634 R26 1.92929 -0.00082 -0.00046 -0.00024 -0.00070 1.92859 R27 1.76659 0.03853 0.02221 -0.00242 0.01979 1.78639 A1 1.98012 -0.00765 -0.00476 -0.00903 -0.01382 1.96631 A2 1.91170 0.00280 0.00148 0.00541 0.00693 1.91862 A3 1.88756 0.00232 0.00120 0.00404 0.00519 1.89275 A4 1.93199 0.00463 0.00311 0.00582 0.00898 1.94096 A5 1.88370 0.00082 0.00077 -0.00416 -0.00339 1.88031 A6 1.86445 -0.00277 -0.00172 -0.00192 -0.00366 1.86079 A7 1.99654 -0.00917 -0.00564 -0.00788 -0.01349 1.98304 A8 1.89497 0.00217 0.00138 0.00040 0.00182 1.89679 A9 1.89662 0.00255 0.00143 0.00168 0.00314 1.89975 A10 1.89572 0.00388 0.00234 0.00571 0.00804 1.90376 A11 1.90609 0.00344 0.00216 0.00433 0.00648 1.91257 A12 1.86987 -0.00257 -0.00149 -0.00416 -0.00570 1.86417 A13 2.03515 -0.02149 -0.01461 -0.01260 -0.02729 2.00786 A14 2.14554 0.00725 -0.00202 0.02013 0.01803 2.16357 A15 2.10250 0.01425 0.01664 -0.00750 0.00907 2.11157 A16 1.90221 0.00266 0.00245 0.00102 0.00346 1.90567 A17 1.88772 0.00240 0.00156 0.00292 0.00446 1.89218 A18 1.87182 -0.00231 -0.00165 -0.00325 -0.00491 1.86691 A19 1.87995 0.00255 0.00045 0.00669 0.00713 1.88708 A20 1.92793 -0.00005 0.00008 -0.00207 -0.00199 1.92594 A21 1.93171 -0.00188 -0.00105 -0.00155 -0.00265 1.92905 A22 1.92088 -0.00170 -0.00050 -0.00482 -0.00531 1.91557 A23 1.90526 0.00168 0.00152 0.00722 0.00872 1.91398 A24 1.89807 -0.00057 -0.00047 -0.00529 -0.00577 1.89231 A25 2.04053 -0.02671 -0.01320 -0.04850 -0.06169 1.97884 A26 1.74512 -0.00743 -0.00476 -0.00502 -0.00978 1.73534 A27 1.92537 0.00063 -0.00032 0.00414 0.00382 1.92919 A28 1.89653 0.00209 0.00168 0.00445 0.00614 1.90267 A29 1.91058 0.00095 0.00116 0.00357 0.00473 1.91531 A30 1.91575 -0.00276 -0.00168 -0.00640 -0.00810 1.90766 A31 1.92390 -0.00028 -0.00041 0.00022 -0.00023 1.92368 A32 1.89116 -0.00062 -0.00038 -0.00609 -0.00651 1.88464 A33 1.98719 -0.01138 -0.00669 -0.01586 -0.02258 1.96461 A34 1.91969 0.00452 0.00242 0.00667 0.00917 1.92885 A35 1.88407 0.00246 0.00115 0.00371 0.00480 1.88887 A36 1.92977 0.00584 0.00362 0.00735 0.01105 1.94082 A37 1.87734 0.00220 0.00161 -0.00124 0.00032 1.87766 A38 1.86037 -0.00337 -0.00196 0.00003 -0.00200 1.85837 A39 2.03241 -0.02082 -0.01390 -0.01278 -0.02676 2.00565 A40 2.14392 0.00720 -0.00170 0.01930 0.01753 2.16145 A41 2.10686 0.01363 0.01561 -0.00647 0.00907 2.11593 A42 1.90308 0.00178 0.00173 0.00075 0.00247 1.90556 A43 1.89351 0.00311 0.00183 0.00490 0.00672 1.90023 A44 1.87702 -0.00208 -0.00143 -0.00219 -0.00364 1.87338 A45 2.04535 -0.02709 -0.01327 -0.04955 -0.06282 1.98253 D1 3.11658 -0.00173 -0.00102 -0.04093 -0.04195 3.07463 D2 0.99639 -0.00216 -0.00128 -0.04329 -0.04457 0.95182 D3 -1.03181 -0.00166 -0.00102 -0.03947 -0.04049 -1.07229 D4 -0.99824 0.00094 0.00075 -0.03571 -0.03498 -1.03322 D5 -3.11843 0.00051 0.00049 -0.03806 -0.03759 3.12716 D6 1.13656 0.00100 0.00076 -0.03425 -0.03351 1.10304 D7 1.02759 0.00043 0.00016 -0.03284 -0.03266 0.99493 D8 -1.09260 0.00001 -0.00010 -0.03519 -0.03528 -1.12787 D9 -3.12080 0.00050 0.00017 -0.03138 -0.03120 3.13119 D10 -3.10676 0.00044 0.00021 -0.00244 -0.00229 -3.10904 D11 0.03364 0.00194 0.00127 0.01810 0.01933 0.05297 D12 1.01912 -0.00116 -0.00065 -0.00737 -0.00801 1.01111 D13 -2.12368 0.00034 0.00041 0.01317 0.01361 -2.11007 D14 -1.01557 -0.00085 -0.00073 -0.00584 -0.00655 -1.02212 D15 2.12482 0.00065 0.00033 0.01470 0.01507 2.13989 D16 3.12144 0.00238 0.00126 0.00333 0.00455 3.12599 D17 -1.13217 0.00237 0.00145 0.00162 0.00304 -1.12914 D18 -0.96554 -0.00213 -0.00158 -0.00022 -0.00177 -0.96731 D19 1.06403 -0.00213 -0.00139 -0.00193 -0.00329 1.06075 D20 1.08100 -0.00029 0.00002 -0.00319 -0.00316 1.07784 D21 3.11058 -0.00029 0.00021 -0.00490 -0.00468 3.10590 D22 3.11338 0.00106 0.00056 0.01078 0.01135 3.12473 D23 -1.07139 0.00054 0.00028 0.00783 0.00811 -1.06328 D24 1.03178 -0.00145 -0.00095 -0.00118 -0.00212 1.02966 D25 -1.05003 0.00054 0.00030 0.01021 0.01049 -1.03954 D26 1.04838 0.00002 0.00002 0.00726 0.00725 1.05563 D27 -3.13163 -0.00196 -0.00121 -0.00175 -0.00298 -3.13461 D28 0.98375 0.00153 0.00098 0.01081 0.01181 0.99556 D29 3.08216 0.00101 0.00070 0.00786 0.00857 3.09073 D30 -1.09785 -0.00098 -0.00054 -0.00115 -0.00166 -1.09951 D31 -3.13225 0.00090 0.00057 0.01143 0.01197 -3.12028 D32 0.01051 -0.00056 -0.00040 -0.00859 -0.00895 0.00156 D33 3.13216 0.00035 0.00024 0.02160 0.02181 -3.12922 D34 1.02931 -0.00016 0.00016 0.02285 0.02300 1.05231 D35 -1.05265 0.00054 0.00010 0.02780 0.02794 -1.02471 D36 -3.11596 -0.00273 -0.00155 -0.22152 -0.22307 2.94415 D37 1.06629 -0.00104 -0.00035 -0.21897 -0.21932 0.84697 D38 -0.99599 -0.00205 -0.00151 -0.21627 -0.21778 -1.21377 D39 -3.09946 0.00194 0.00118 0.01028 0.01145 -3.08802 D40 1.00685 -0.00086 -0.00058 0.00715 0.00661 1.01346 D41 -1.01647 -0.00065 -0.00017 0.00145 0.00127 -1.01520 D42 -1.01012 0.00318 0.00200 0.01433 0.01629 -0.99384 D43 3.09619 0.00038 0.00024 0.01119 0.01145 3.10764 D44 1.07288 0.00059 0.00064 0.00549 0.00610 1.07898 D45 1.07168 0.00052 0.00020 0.00297 0.00316 1.07484 D46 -1.10519 -0.00228 -0.00155 -0.00017 -0.00168 -1.10687 D47 -3.12851 -0.00207 -0.00115 -0.00587 -0.00702 -3.13553 D48 3.09791 -0.00101 -0.00058 0.00192 0.00140 3.09931 D49 -0.04083 -0.00247 -0.00156 -0.01879 -0.02031 -0.06113 D50 -1.01381 0.00102 0.00052 0.00460 0.00510 -1.00872 D51 2.13064 -0.00045 -0.00046 -0.01610 -0.01662 2.11402 D52 1.01109 0.00138 0.00099 0.00786 0.00886 1.01995 D53 -2.12764 -0.00009 0.00001 -0.01284 -0.01286 -2.14049 D54 -3.09576 -0.00362 -0.00193 -0.01701 -0.01889 -3.11466 D55 1.14801 -0.00385 -0.00217 -0.01754 -0.01968 1.12833 D56 0.97787 0.00350 0.00230 -0.00678 -0.00451 0.97336 D57 -1.06154 0.00327 0.00206 -0.00731 -0.00529 -1.06683 D58 -1.05757 -0.00025 -0.00039 -0.00915 -0.00954 -1.06712 D59 -3.09699 -0.00048 -0.00063 -0.00968 -0.01032 -3.10732 D60 3.13273 -0.00084 -0.00050 -0.01136 -0.01183 3.12091 D61 -0.01165 0.00058 0.00039 0.00892 0.00928 -0.00237 Item Value Threshold Converged? Maximum Force 0.057110 0.002500 NO RMS Force 0.010448 0.001667 NO Maximum Displacement 0.523157 0.010000 NO RMS Displacement 0.149234 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539118 0.000000 3 C 1.495467 2.525648 0.000000 4 N 1.480097 2.472353 2.455327 0.000000 5 C 2.574455 1.537209 3.902071 2.997646 0.000000 6 O 2.361113 3.703497 1.300679 2.868809 4.930374 7 O 2.408114 2.804450 1.228654 3.430804 4.332845 8 S 4.156431 2.725333 5.243023 4.652216 1.822530 9 C 5.354333 4.168492 6.654020 5.563965 2.780609 10 C 6.730204 5.421341 7.944546 6.938083 4.178678 11 C 7.847968 6.662988 9.157058 7.910893 5.283891 12 N 7.199746 5.781773 8.270609 7.676014 4.748669 13 O 9.007578 7.752095 10.266606 9.076798 6.446662 14 O 7.877472 6.868251 9.274954 7.838143 5.380437 15 H 1.098234 2.155155 2.107856 2.080006 2.780938 16 H 2.155712 1.094914 2.720323 3.410399 2.159187 17 H 2.158694 1.095983 2.776556 2.731188 2.166450 18 H 2.054907 3.359003 2.626627 1.019746 3.923621 19 H 2.046468 2.692570 2.656339 1.021062 3.355188 20 H 2.839250 2.175945 4.201762 3.387548 1.095644 21 H 2.826097 2.176377 4.232787 2.667040 1.093206 22 H 3.204826 4.410968 1.887239 3.732943 5.740266 23 H 5.277971 4.284627 6.660041 5.194860 2.824365 24 H 5.513953 4.454193 6.842039 5.840923 3.033826 25 H 6.827353 5.485142 7.971512 6.928912 4.386123 26 H 8.145573 6.701182 9.184804 8.586388 5.704618 27 H 7.370046 6.027174 8.470411 7.927018 4.939509 28 H 9.724473 8.529757 11.028844 9.730159 7.165755 6 7 8 9 10 6 O 0.000000 7 O 2.201530 0.000000 8 S 6.424067 5.313363 0.000000 9 C 7.710855 6.928400 1.822625 0.000000 10 C 9.068163 8.071588 2.766288 1.537630 0.000000 11 C 10.208449 9.394767 4.133191 2.521775 1.494012 12 N 9.458976 8.234998 3.097619 2.479003 1.478933 13 O 11.360238 10.417094 5.122172 3.698480 2.357824 14 O 10.223175 9.663937 4.602496 2.797926 2.405498 15 H 2.619925 3.100597 4.459984 5.444535 6.904552 16 H 3.939288 2.696292 2.883773 4.459035 5.617929 17 H 3.997768 2.757214 2.868502 4.446532 5.509869 18 H 2.539862 3.745478 5.635074 6.481066 7.889772 19 H 3.162083 3.371640 4.761238 5.791453 7.038105 20 H 5.091839 4.765971 2.423194 2.943729 4.437420 21 H 5.125835 4.805173 2.420240 2.926564 4.308766 22 H 0.945482 2.315806 7.129973 8.511764 9.825524 23 H 7.625043 7.067665 2.411724 1.093498 2.161372 24 H 7.832351 7.194877 2.422508 1.094844 2.174076 25 H 9.122377 8.022897 2.911260 2.150883 1.098125 26 H 10.393405 9.090913 4.003516 3.362764 2.053530 27 H 9.614225 8.497177 3.484152 2.707118 2.050697 28 H 12.084368 11.237608 5.952884 4.408502 3.203140 11 12 13 14 15 11 C 0.000000 12 N 2.453046 0.000000 13 O 1.300217 2.863136 0.000000 14 O 1.228710 3.429060 2.203882 0.000000 15 H 7.925085 7.339046 9.140605 7.829765 0.000000 16 H 6.928267 5.698597 7.973079 7.208857 2.498068 17 H 6.817986 5.895651 7.807994 7.156594 3.056613 18 H 8.805378 8.640696 9.994901 8.650824 2.368457 19 H 8.067516 7.794668 9.158301 8.105753 2.926447 20 H 5.386006 4.927813 6.615257 5.306757 2.600639 21 H 5.245821 5.173065 6.421300 5.230003 3.123910 22 H 11.015288 10.147401 12.139913 11.080802 3.500728 23 H 2.743648 3.418293 3.954573 2.731815 5.402068 24 H 2.794004 2.761603 4.018181 2.765793 5.385764 25 H 2.104546 2.077109 2.612959 3.096755 7.166744 26 H 2.626847 1.019375 2.536300 3.747397 8.328791 27 H 2.663310 1.020565 3.164885 3.380501 7.359366 28 H 1.888906 3.728170 0.945316 2.322980 9.807554 16 17 18 19 20 16 H 0.000000 17 H 1.758993 0.000000 18 H 4.182025 3.659489 0.000000 19 H 3.669855 2.522234 1.640156 0.000000 20 H 2.501813 3.076343 4.149943 3.998009 0.000000 21 H 3.070636 2.527598 3.588363 2.949924 1.775535 22 H 4.524110 4.588342 3.387185 3.877356 5.937920 23 H 4.815744 4.516053 6.071884 5.400198 3.060642 24 H 4.615161 4.960126 6.681153 6.238228 2.785128 25 H 5.772062 5.355993 7.910473 6.869342 4.883837 26 H 6.616876 6.725056 9.564842 8.643821 5.932952 27 H 5.858365 6.311465 8.846578 8.168281 4.892140 28 H 8.781675 8.625167 10.615283 9.844466 7.264473 21 22 23 24 25 21 H 0.000000 22 H 5.979466 0.000000 23 H 2.548997 8.468167 0.000000 24 H 3.326552 8.654713 1.770206 0.000000 25 H 4.393462 9.844237 2.482962 3.064580 0.000000 26 H 6.072803 11.062423 4.187282 3.691817 2.360948 27 H 5.444287 10.321207 3.697219 2.565700 2.927585 28 H 7.077551 12.889259 4.547957 4.611564 3.494427 26 27 28 26 H 0.000000 27 H 1.643376 0.000000 28 H 3.383802 3.882205 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.350771 0.489877 0.257798 2 6 0 2.106943 -0.377670 -0.005146 3 6 0 4.628557 -0.267852 0.085949 4 7 0 3.320062 1.690929 -0.606620 5 6 0 0.779954 0.353073 0.255861 6 8 0 5.709354 0.411838 0.334272 7 8 0 4.688174 -1.438523 -0.282242 8 16 0 -0.583657 -0.793867 -0.127167 9 6 0 -1.999962 0.295017 0.233903 10 6 0 -3.307529 -0.334345 -0.274505 11 6 0 -4.490198 0.554686 -0.067166 12 7 0 -3.519880 -1.660201 0.345378 13 8 0 -5.613644 0.087618 -0.525731 14 8 0 -4.438354 1.639592 0.507305 15 1 0 3.311398 0.848434 1.295104 16 1 0 2.157795 -1.266035 0.632864 17 1 0 2.134165 -0.730454 -1.042442 18 1 0 4.140678 2.264423 -0.412777 19 1 0 3.390122 1.389813 -1.579753 20 1 0 0.717171 0.666146 1.303944 21 1 0 0.701247 1.242037 -0.375526 22 1 0 6.503299 -0.083902 0.200747 23 1 0 -1.845182 1.257170 -0.262124 24 1 0 -2.061481 0.476493 1.311847 25 1 0 -3.208099 -0.507688 -1.354294 26 1 0 -4.377159 -2.069380 -0.024447 27 1 0 -3.650134 -1.537839 1.350174 28 1 0 -6.352051 0.656649 -0.368949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0428816 0.1617493 0.1531128 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 990.9029662689 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.75305766 A.U. after 13 cycles Convg = 0.7339D-08 -V/T = 2.0066 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.044595357 RMS 0.007775472 Step number 3 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00228 0.00230 0.00232 0.00290 0.00314 Eigenvalues --- 0.00718 0.00743 0.01363 0.01400 0.02002 Eigenvalues --- 0.02061 0.03347 0.03989 0.04002 0.04352 Eigenvalues --- 0.04407 0.04446 0.04538 0.04725 0.04799 Eigenvalues --- 0.05087 0.05235 0.05261 0.05670 0.05741 Eigenvalues --- 0.06760 0.06788 0.08417 0.10868 0.11108 Eigenvalues --- 0.12272 0.13496 0.13652 0.14986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16023 0.17665 Eigenvalues --- 0.17729 0.18829 0.19339 0.21690 0.21997 Eigenvalues --- 0.22185 0.24101 0.24998 0.25000 0.25024 Eigenvalues --- 0.25587 0.25639 0.27262 0.27424 0.27979 Eigenvalues --- 0.28282 0.34213 0.34228 0.34326 0.34418 Eigenvalues --- 0.34472 0.34479 0.34508 0.34581 0.35021 Eigenvalues --- 0.35475 0.36845 0.37800 0.43966 0.44012 Eigenvalues --- 0.44061 0.44068 0.63573 0.76835 0.83314 Eigenvalues --- 0.92850 0.94218 1.032711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.57618 -1.31400 -0.26219 Cosine: 0.991 > 0.840 Length: 0.924 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.16547251 RMS(Int)= 0.00933387 Iteration 2 RMS(Cart)= 0.01651205 RMS(Int)= 0.00011886 Iteration 3 RMS(Cart)= 0.00012608 RMS(Int)= 0.00009524 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90851 -0.00405 -0.01292 0.00031 -0.01261 2.89590 R2 2.82602 0.01643 0.03774 0.01078 0.04852 2.87454 R3 2.79698 0.00013 0.00418 -0.01091 -0.00673 2.79025 R4 2.07536 0.00109 0.00325 -0.00151 0.00174 2.07710 R5 2.90490 -0.00278 -0.00768 -0.00213 -0.00980 2.89510 R6 2.06909 -0.00006 -0.00027 0.00026 -0.00001 2.06908 R7 2.07111 0.00051 0.00091 0.00109 0.00200 2.07310 R8 2.45793 0.04460 0.05555 0.00932 0.06487 2.52279 R9 2.32182 -0.01190 -0.00646 -0.01534 -0.02179 2.30003 R10 1.92704 -0.00082 -0.00186 -0.00022 -0.00209 1.92495 R11 1.92953 -0.00042 -0.00106 0.00020 -0.00086 1.92866 R12 3.44408 0.00579 0.01813 0.00568 0.02381 3.46789 R13 2.07047 0.00097 0.00255 0.00005 0.00260 2.07307 R14 2.06586 0.00037 0.00067 0.00029 0.00096 2.06682 R15 1.78670 0.02794 0.04438 -0.00117 0.04321 1.82991 R16 3.44426 0.00506 0.01715 0.00148 0.01863 3.46289 R17 2.90570 -0.00557 -0.01433 -0.00786 -0.02219 2.88351 R18 2.06641 0.00027 0.00034 0.00068 0.00102 2.06743 R19 2.06895 0.00058 0.00163 -0.00021 0.00142 2.07037 R20 2.82327 0.01737 0.03872 0.01294 0.05166 2.87494 R21 2.79478 -0.00126 0.00119 -0.01265 -0.01146 2.78332 R22 2.07515 0.00053 0.00240 -0.00296 -0.00055 2.07460 R23 2.45705 0.04374 0.05462 0.00924 0.06385 2.52091 R24 2.32192 -0.01107 -0.00542 -0.01507 -0.02049 2.30144 R25 1.92634 -0.00093 -0.00210 -0.00019 -0.00228 1.92406 R26 1.92859 -0.00050 -0.00126 0.00022 -0.00105 1.92754 R27 1.78639 0.02808 0.04445 -0.00103 0.04342 1.82981 A1 1.96631 -0.00505 -0.02104 -0.00334 -0.02445 1.94185 A2 1.91862 0.00181 0.00970 0.00177 0.01157 1.93019 A3 1.89275 0.00161 0.00736 0.00494 0.01210 1.90485 A4 1.94096 0.00307 0.01368 0.00025 0.01411 1.95507 A5 1.88031 0.00045 -0.00335 -0.00504 -0.00836 1.87195 A6 1.86079 -0.00179 -0.00600 0.00170 -0.00440 1.85639 A7 1.98304 -0.00622 -0.02147 -0.00333 -0.02469 1.95835 A8 1.89679 0.00140 0.00347 0.00013 0.00380 1.90059 A9 1.89975 0.00181 0.00510 -0.00018 0.00498 1.90474 A10 1.90376 0.00282 0.01185 0.00789 0.01972 1.92348 A11 1.91257 0.00218 0.00980 -0.00201 0.00771 1.92028 A12 1.86417 -0.00178 -0.00825 -0.00249 -0.01089 1.85328 A13 2.00786 -0.01472 -0.04639 -0.00422 -0.05078 1.95708 A14 2.16357 0.00483 0.01980 0.01434 0.03398 2.19755 A15 2.11157 0.00989 0.02638 -0.00924 0.01698 2.12855 A16 1.90567 0.00160 0.00644 -0.00267 0.00375 1.90942 A17 1.89218 0.00175 0.00682 0.00299 0.00978 1.90197 A18 1.86691 -0.00151 -0.00744 -0.00009 -0.00757 1.85933 A19 1.88708 0.00249 0.00899 0.01077 0.01972 1.90680 A20 1.92594 -0.00048 -0.00232 -0.00333 -0.00570 1.92023 A21 1.92905 -0.00123 -0.00417 -0.00139 -0.00570 1.92335 A22 1.91557 -0.00100 -0.00685 0.00448 -0.00234 1.91323 A23 1.91398 0.00041 0.01190 -0.01001 0.00187 1.91585 A24 1.89231 -0.00020 -0.00737 -0.00059 -0.00803 1.88428 A25 1.97884 -0.01823 -0.08644 -0.02839 -0.11484 1.86400 A26 1.73534 -0.00466 -0.01619 0.00120 -0.01499 1.72035 A27 1.92919 -0.00121 0.00429 -0.01318 -0.00887 1.92032 A28 1.90267 0.00145 0.00894 -0.00243 0.00651 1.90918 A29 1.91531 0.00143 0.00677 0.00712 0.01387 1.92918 A30 1.90766 -0.00081 -0.01130 0.01051 -0.00081 1.90685 A31 1.92368 -0.00019 -0.00065 -0.00136 -0.00204 1.92164 A32 1.88464 -0.00064 -0.00818 -0.00034 -0.00863 1.87601 A33 1.96461 -0.00678 -0.03336 0.00223 -0.03110 1.93351 A34 1.92885 0.00154 0.01327 -0.01517 -0.00163 1.92723 A35 1.88887 0.00170 0.00685 0.00072 0.00747 1.89634 A36 1.94082 0.00450 0.01665 0.00843 0.02509 1.96591 A37 1.87766 0.00121 0.00188 0.00379 0.00552 1.88318 A38 1.85837 -0.00199 -0.00422 0.00028 -0.00414 1.85423 A39 2.00565 -0.01425 -0.04510 -0.00448 -0.04978 1.95587 A40 2.16145 0.00513 0.01949 0.01621 0.03550 2.19695 A41 2.11593 0.00912 0.02543 -0.01082 0.01441 2.13034 A42 1.90556 0.00139 0.00458 0.00320 0.00772 1.91327 A43 1.90023 0.00216 0.00978 0.00432 0.01404 1.91427 A44 1.87338 -0.00140 -0.00571 0.00217 -0.00368 1.86970 A45 1.98253 -0.01845 -0.08787 -0.02862 -0.11649 1.86604 D1 3.07463 -0.00100 -0.05138 0.00489 -0.04647 3.02816 D2 0.95182 -0.00147 -0.05477 -0.00308 -0.05787 0.89396 D3 -1.07229 -0.00110 -0.04962 -0.00010 -0.04970 -1.12200 D4 -1.03322 0.00070 -0.04135 0.00413 -0.03731 -1.07053 D5 3.12716 0.00023 -0.04474 -0.00384 -0.04870 3.07846 D6 1.10304 0.00059 -0.03959 -0.00086 -0.04054 1.06251 D7 0.99493 0.00047 -0.03911 0.00994 -0.02906 0.96587 D8 -1.12787 0.00000 -0.04250 0.00197 -0.04045 -1.16833 D9 3.13119 0.00037 -0.03735 0.00495 -0.03229 3.09890 D10 -3.10904 0.00057 -0.00255 0.03343 0.03074 -3.07830 D11 0.05297 0.00096 0.02442 -0.01613 0.00807 0.06104 D12 1.01111 -0.00038 -0.01023 0.03341 0.02326 1.03437 D13 -2.11007 0.00000 0.01674 -0.01615 0.00059 -2.10948 D14 -1.02212 -0.00018 -0.00855 0.03421 0.02584 -0.99628 D15 2.13989 0.00020 0.01842 -0.01534 0.00317 2.14306 D16 3.12599 0.00156 0.00665 -0.00461 0.00191 3.12791 D17 -1.12914 0.00159 0.00500 -0.00451 0.00037 -1.12876 D18 -0.96731 -0.00143 -0.00359 -0.00744 -0.01098 -0.97828 D19 1.06075 -0.00139 -0.00525 -0.00735 -0.01251 1.04823 D20 1.07784 -0.00030 -0.00378 -0.01235 -0.01610 1.06174 D21 3.10590 -0.00026 -0.00544 -0.01226 -0.01764 3.08826 D22 3.12473 0.00043 0.01417 -0.02063 -0.00642 3.11831 D23 -1.06328 0.00046 0.01001 -0.01049 -0.00047 -1.06376 D24 1.02966 -0.00089 -0.00344 -0.01427 -0.01764 1.01202 D25 -1.03954 0.00008 0.01289 -0.01699 -0.00420 -1.04374 D26 1.05563 0.00011 0.00873 -0.00685 0.00175 1.05738 D27 -3.13461 -0.00124 -0.00471 -0.01063 -0.01542 3.13316 D28 0.99556 0.00079 0.01511 -0.01661 -0.00143 0.99413 D29 3.09073 0.00082 0.01095 -0.00647 0.00452 3.09525 D30 -1.09951 -0.00053 -0.00249 -0.01025 -0.01265 -1.11216 D31 -3.12028 0.00033 0.01492 -0.02301 -0.00795 -3.12823 D32 0.00156 -0.00009 -0.01113 0.02523 0.01395 0.01551 D33 -3.12922 0.00008 0.02644 -0.06035 -0.03399 3.11998 D34 1.05231 -0.00026 0.02780 -0.06550 -0.03773 1.01458 D35 -1.02471 0.00034 0.03368 -0.06141 -0.02763 -1.05234 D36 2.94415 -0.00125 -0.26962 0.08472 -0.18490 2.75925 D37 0.84697 -0.00043 -0.26398 0.08142 -0.18253 0.66444 D38 -1.21377 -0.00134 -0.26322 0.07912 -0.18413 -1.39790 D39 -3.08802 0.00117 0.01486 -0.14453 -0.12965 3.06552 D40 1.01346 -0.00087 0.00741 -0.14562 -0.13822 0.87524 D41 -1.01520 -0.00031 0.00136 -0.13802 -0.13666 -1.15186 D42 -0.99384 0.00169 0.02143 -0.14904 -0.12762 -1.12145 D43 3.10764 -0.00034 0.01398 -0.15013 -0.13618 2.97145 D44 1.07898 0.00021 0.00793 -0.14253 -0.13463 0.94435 D45 1.07484 0.00030 0.00399 -0.14387 -0.13984 0.93500 D46 -1.10687 -0.00174 -0.00346 -0.14496 -0.14841 -1.25528 D47 -3.13553 -0.00118 -0.00951 -0.13735 -0.14685 3.00081 D48 3.09931 -0.00054 0.00115 -0.02469 -0.02341 3.07590 D49 -0.06113 -0.00084 -0.02587 0.02916 0.00354 -0.05760 D50 -1.00872 -0.00016 0.00661 -0.03653 -0.03019 -1.03891 D51 2.11402 -0.00046 -0.02040 0.01732 -0.00324 2.11078 D52 1.01995 0.00060 0.01157 -0.02938 -0.01783 1.00212 D53 -2.14049 0.00030 -0.01544 0.02447 0.00912 -2.13138 D54 -3.11466 -0.00197 -0.02451 0.01086 -0.01356 -3.12822 D55 1.12833 -0.00229 -0.02567 0.00403 -0.02163 1.10671 D56 0.97336 0.00238 -0.00328 0.01305 0.00977 0.98313 D57 -1.06683 0.00206 -0.00445 0.00622 0.00170 -1.06513 D58 -1.06712 -0.00028 -0.01183 0.00390 -0.00791 -1.07502 D59 -3.10732 -0.00059 -0.01300 -0.00292 -0.01597 -3.12328 D60 3.12091 -0.00026 -0.01468 0.02537 0.01050 3.13141 D61 -0.00237 0.00007 0.01152 -0.02726 -0.01556 -0.01793 Item Value Threshold Converged? Maximum Force 0.044595 0.002500 NO RMS Force 0.007775 0.001667 NO Maximum Displacement 0.589373 0.010000 NO RMS Displacement 0.171402 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532447 0.000000 3 C 1.521142 2.520467 0.000000 4 N 1.476537 2.473900 2.485569 0.000000 5 C 2.543625 1.532021 3.886998 2.993728 0.000000 6 O 2.371976 3.707998 1.335004 2.883926 4.907447 7 O 2.442755 2.826446 1.217122 3.464972 4.345428 8 S 4.160214 2.751139 5.264445 4.661552 1.835129 9 C 5.320560 4.176734 6.645367 5.553963 2.779888 10 C 6.656373 5.400339 7.913184 6.826390 4.133313 11 C 7.784134 6.658164 9.132870 7.850310 5.258865 12 N 7.141945 5.731229 8.227966 7.553709 4.705720 13 O 8.936528 7.744156 10.243557 8.968086 6.414876 14 O 7.855506 6.894622 9.275148 7.885122 5.404487 15 H 1.099156 2.158951 2.124596 2.074312 2.743135 16 H 2.152668 1.094910 2.681404 3.410571 2.169041 17 H 2.157301 1.097040 2.789259 2.721173 2.168305 18 H 2.053545 3.358297 2.662248 1.018640 3.910961 19 H 2.049825 2.704620 2.686921 1.020605 3.375797 20 H 2.799840 2.168260 4.164911 3.386935 1.097019 21 H 2.777896 2.168052 4.219090 2.643226 1.093714 22 H 3.200660 4.379995 1.862040 3.754866 5.697021 23 H 5.147981 4.230193 6.576457 5.108284 2.739656 24 H 5.590107 4.540572 6.911079 5.974044 3.147394 25 H 6.710436 5.464861 7.935277 6.714215 4.301752 26 H 8.076077 6.650505 9.140920 8.429602 5.652888 27 H 7.343240 5.967679 8.422167 7.884780 4.925994 28 H 9.621333 8.496340 10.974419 9.610854 7.106170 6 7 8 9 10 6 O 0.000000 7 O 2.232404 0.000000 8 S 6.447941 5.374770 0.000000 9 C 7.683540 6.965341 1.832483 0.000000 10 C 9.017310 8.107667 2.757065 1.525886 0.000000 11 C 10.153328 9.436030 4.138153 2.508024 1.521350 12 N 9.428215 8.224003 2.989726 2.462938 1.472867 13 O 11.307562 10.470051 5.127242 3.695523 2.370391 14 O 10.189683 9.708494 4.623757 2.811914 2.443217 15 H 2.596816 3.123029 4.456809 5.378521 6.824473 16 H 3.921420 2.670225 2.931428 4.484733 5.666133 17 H 4.032585 2.812679 2.903536 4.484275 5.489832 18 H 2.551204 3.775719 5.638905 6.453964 7.763892 19 H 3.193000 3.415547 4.796439 5.827872 6.952768 20 H 5.033176 4.747684 2.433745 2.916701 4.413751 21 H 5.095659 4.825221 2.433457 2.938610 4.212056 22 H 0.968345 2.261593 7.124471 8.469542 9.764056 23 H 7.501604 7.052647 2.426096 1.094035 2.150868 24 H 7.891985 7.271958 2.442692 1.095594 2.162817 25 H 9.046854 8.103698 2.976882 2.145943 1.097832 26 H 10.357538 9.092769 3.919696 3.349120 2.052611 27 H 9.596875 8.433013 3.316751 2.693442 2.054657 28 H 11.991611 11.262174 5.935971 4.367966 3.200354 11 12 13 14 15 11 C 0.000000 12 N 2.491750 0.000000 13 O 1.334007 2.894224 0.000000 14 O 1.217867 3.471630 2.233267 0.000000 15 H 7.820657 7.343804 9.050049 7.737569 0.000000 16 H 6.958074 5.743007 8.030177 7.220131 2.521816 17 H 6.848103 5.767318 7.811622 7.243451 3.062075 18 H 8.719983 8.527141 9.862798 8.670032 2.358298 19 H 8.061833 7.638845 9.085724 8.228819 2.926222 20 H 5.336075 4.996648 6.590100 5.264357 2.547326 21 H 5.212274 5.061285 6.344677 5.309575 3.056483 22 H 10.955091 10.083876 12.083828 11.040511 3.480593 23 H 2.775126 3.397774 3.981195 2.833624 5.195286 24 H 2.703362 2.814462 3.971667 2.661836 5.441986 25 H 2.132212 2.068563 2.607225 3.127136 7.030476 26 H 2.675811 1.018167 2.571863 3.790744 8.322783 27 H 2.712364 1.020011 3.224171 3.443422 7.411717 28 H 1.862492 3.767108 0.968293 2.264733 9.663600 16 17 18 19 20 16 H 0.000000 17 H 1.752699 0.000000 18 H 4.179733 3.652427 0.000000 19 H 3.669334 2.523083 1.634294 0.000000 20 H 2.510527 3.075788 4.135648 4.017514 0.000000 21 H 3.074584 2.530185 3.553326 2.966098 1.771907 22 H 4.452316 4.584515 3.427225 3.905202 5.862773 23 H 4.768548 4.540856 5.952402 5.404243 2.885483 24 H 4.686670 5.054916 6.803752 6.398512 2.895141 25 H 5.864030 5.355250 7.669890 6.692565 4.806827 26 H 6.677151 6.594921 9.413473 8.450435 5.990227 27 H 5.847720 6.162110 8.824547 8.080620 5.009915 28 H 8.797760 8.625447 10.465892 9.780391 7.185143 21 22 23 24 25 21 H 0.000000 22 H 5.943709 0.000000 23 H 2.496277 8.347422 0.000000 24 H 3.481322 8.687150 1.765674 0.000000 25 H 4.194556 9.776770 2.428298 3.055836 0.000000 26 H 5.934941 10.998170 4.170921 3.724582 2.360302 27 H 5.411061 10.253254 3.713537 2.629691 2.926851 28 H 6.992689 12.797352 4.544529 4.497720 3.490872 26 27 28 26 H 0.000000 27 H 1.639732 0.000000 28 H 3.449766 3.941893 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.311472 -0.533384 -0.163554 2 6 0 2.110757 0.407166 -0.015089 3 6 0 4.622978 0.236302 -0.126004 4 7 0 3.265673 -1.599116 0.857367 5 6 0 0.777098 -0.321444 -0.208912 6 8 0 5.677390 -0.556322 -0.331427 7 8 0 4.743471 1.432593 0.063085 8 16 0 -0.601346 0.867251 0.024741 9 6 0 -2.000750 -0.269799 -0.302031 10 6 0 -3.276867 0.276570 0.331478 11 6 0 -4.471055 -0.598257 -0.019377 12 7 0 -3.475889 1.685971 -0.047095 13 8 0 -5.586849 -0.189743 0.587003 14 8 0 -4.452993 -1.569454 -0.753986 15 1 0 3.256590 -1.036618 -1.139201 16 1 0 2.206040 1.221141 -0.741171 17 1 0 2.141900 0.876328 0.976079 18 1 0 4.063544 -2.220277 0.734124 19 1 0 3.365640 -1.177834 1.781577 20 1 0 0.726591 -0.750480 -1.217291 21 1 0 0.685816 -1.139902 0.510813 22 1 0 6.464282 0.005643 -0.279588 23 1 0 -1.777919 -1.252079 0.125035 24 1 0 -2.143144 -0.404089 -1.379999 25 1 0 -3.159595 0.265473 1.422972 26 1 0 -4.322918 2.041602 0.391918 27 1 0 -3.608726 1.755171 -1.056048 28 1 0 -6.295005 -0.787615 0.306548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9745262 0.1623593 0.1540406 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 989.1231722547 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76456512 A.U. after 15 cycles Convg = 0.4935D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018612656 RMS 0.002659698 Step number 4 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.22D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00231 0.00250 0.00293 0.00319 Eigenvalues --- 0.00718 0.00743 0.01363 0.01400 0.01989 Eigenvalues --- 0.02096 0.03448 0.03989 0.04002 0.04317 Eigenvalues --- 0.04417 0.04438 0.04480 0.04729 0.04829 Eigenvalues --- 0.04952 0.05215 0.05329 0.05700 0.05770 Eigenvalues --- 0.06660 0.06731 0.08214 0.10968 0.11016 Eigenvalues --- 0.12133 0.13595 0.13655 0.15865 0.16000 Eigenvalues --- 0.16000 0.16001 0.16012 0.16498 0.17571 Eigenvalues --- 0.17630 0.18895 0.19293 0.21699 0.22034 Eigenvalues --- 0.22168 0.23542 0.25000 0.25002 0.25015 Eigenvalues --- 0.25571 0.25639 0.27278 0.27507 0.28006 Eigenvalues --- 0.28583 0.34212 0.34217 0.34319 0.34420 Eigenvalues --- 0.34472 0.34482 0.34497 0.34582 0.34689 Eigenvalues --- 0.35442 0.36604 0.37804 0.43966 0.44012 Eigenvalues --- 0.44065 0.44071 0.59861 0.76835 0.83135 Eigenvalues --- 0.92850 0.94220 1.032411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.67408 1.07474 -0.59775 -0.15107 Cosine: 0.877 > 0.710 Length: 0.712 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.07739523 RMS(Int)= 0.00198957 Iteration 2 RMS(Cart)= 0.00314131 RMS(Int)= 0.00008854 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00008851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008851 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89590 0.00021 -0.00443 0.00316 -0.00127 2.89464 R2 2.87454 0.00471 0.00914 0.00824 0.01738 2.89193 R3 2.79025 -0.00070 0.00519 -0.00878 -0.00359 2.78666 R4 2.07710 -0.00019 0.00165 -0.00198 -0.00033 2.07678 R5 2.89510 -0.00059 -0.00188 -0.00114 -0.00303 2.89207 R6 2.06908 -0.00007 -0.00018 0.00006 -0.00012 2.06896 R7 2.07310 0.00032 -0.00005 0.00109 0.00104 2.07414 R8 2.52279 0.01861 0.01652 0.01057 0.02709 2.54988 R9 2.30003 -0.00467 0.00359 -0.01235 -0.00876 2.29127 R10 1.92495 0.00010 -0.00055 0.00031 -0.00024 1.92471 R11 1.92866 -0.00003 -0.00043 0.00025 -0.00018 1.92849 R12 3.46789 0.00169 0.00405 0.00466 0.00871 3.47660 R13 2.07307 0.00017 0.00086 -0.00013 0.00073 2.07379 R14 2.06682 -0.00004 0.00016 -0.00012 0.00004 2.06686 R15 1.82991 0.00710 0.01629 -0.00182 0.01447 1.84437 R16 3.46289 0.00189 0.00513 0.00288 0.00801 3.47091 R17 2.88351 0.00216 -0.00221 0.00356 0.00136 2.88486 R18 2.06743 0.00005 -0.00010 0.00039 0.00029 2.06772 R19 2.07037 -0.00014 0.00062 -0.00070 -0.00007 2.07030 R20 2.87494 0.00464 0.00878 0.00907 0.01784 2.89278 R21 2.78332 -0.00089 0.00476 -0.00964 -0.00488 2.77844 R22 2.07460 -0.00026 0.00184 -0.00279 -0.00095 2.07365 R23 2.52091 0.01808 0.01621 0.01034 0.02654 2.54745 R24 2.30144 -0.00503 0.00383 -0.01253 -0.00870 2.29273 R25 1.92406 0.00013 -0.00065 0.00043 -0.00022 1.92384 R26 1.92754 -0.00003 -0.00050 0.00029 -0.00022 1.92733 R27 1.82981 0.00720 0.01628 -0.00169 0.01459 1.84440 A1 1.94185 -0.00070 -0.00572 -0.00018 -0.00597 1.93588 A2 1.93019 0.00036 0.00245 0.00268 0.00522 1.93541 A3 1.90485 0.00039 0.00079 0.00389 0.00452 1.90936 A4 1.95507 0.00054 0.00431 0.00001 0.00446 1.95953 A5 1.87195 -0.00044 0.00073 -0.00950 -0.00876 1.86319 A6 1.85639 -0.00015 -0.00251 0.00299 0.00041 1.85680 A7 1.95835 -0.00039 -0.00602 0.00132 -0.00461 1.95374 A8 1.90059 0.00013 0.00109 -0.00030 0.00092 1.90151 A9 1.90474 -0.00008 0.00173 -0.00196 -0.00015 1.90458 A10 1.92348 0.00019 0.00124 0.00342 0.00463 1.92811 A11 1.92028 0.00034 0.00386 -0.00123 0.00259 1.92286 A12 1.85328 -0.00019 -0.00177 -0.00144 -0.00333 1.84995 A13 1.95708 -0.00310 -0.01415 -0.00134 -0.01566 1.94143 A14 2.19755 0.00123 0.00101 0.01102 0.01186 2.20941 A15 2.12855 0.00187 0.01295 -0.00965 0.00313 2.13168 A16 1.90942 0.00076 0.00309 0.00040 0.00346 1.91288 A17 1.90197 0.00076 0.00125 0.00413 0.00535 1.90732 A18 1.85933 -0.00048 -0.00237 0.00101 -0.00141 1.85792 A19 1.90680 0.00086 -0.00077 0.00806 0.00726 1.91406 A20 1.92023 0.00009 0.00042 -0.00109 -0.00067 1.91957 A21 1.92335 -0.00056 -0.00087 -0.00185 -0.00285 1.92050 A22 1.91323 -0.00058 -0.00356 0.00069 -0.00284 1.91039 A23 1.91585 0.00015 0.00699 -0.00578 0.00118 1.91704 A24 1.88428 0.00002 -0.00203 -0.00018 -0.00226 1.88203 A25 1.86400 -0.00068 -0.01804 -0.00481 -0.02285 1.84115 A26 1.72035 -0.00077 -0.00579 0.00176 -0.00403 1.71632 A27 1.92032 0.00149 0.00553 -0.00207 0.00345 1.92377 A28 1.90918 -0.00098 0.00366 -0.00869 -0.00503 1.90415 A29 1.92918 -0.00003 -0.00016 0.00545 0.00527 1.93445 A30 1.90685 0.00010 -0.00698 0.00817 0.00116 1.90801 A31 1.92164 -0.00039 0.00021 0.00012 0.00026 1.92190 A32 1.87601 -0.00025 -0.00233 -0.00300 -0.00542 1.87059 A33 1.93351 -0.00116 -0.01147 0.00218 -0.00934 1.92418 A34 1.92723 0.00138 0.00910 -0.00322 0.00606 1.93329 A35 1.89634 0.00034 0.00197 0.00324 0.00502 1.90136 A36 1.96591 -0.00013 0.00264 0.00069 0.00347 1.96938 A37 1.88318 -0.00042 -0.00043 -0.00849 -0.00902 1.87416 A38 1.85423 0.00001 -0.00152 0.00572 0.00405 1.85828 A39 1.95587 -0.00293 -0.01358 -0.00142 -0.01514 1.94073 A40 2.19695 0.00094 0.00036 0.01114 0.01136 2.20831 A41 2.13034 0.00200 0.01307 -0.00961 0.00332 2.13366 A42 1.91327 0.00102 0.00055 0.00579 0.00629 1.91956 A43 1.91427 0.00092 0.00174 0.00560 0.00729 1.92156 A44 1.86970 -0.00061 -0.00254 0.00223 -0.00041 1.86928 A45 1.86604 -0.00076 -0.01840 -0.00516 -0.02356 1.84248 D1 3.02816 -0.00044 -0.01698 -0.00205 -0.01901 3.00914 D2 0.89396 -0.00052 -0.01541 -0.00704 -0.02246 0.87150 D3 -1.12200 -0.00032 -0.01484 -0.00410 -0.01891 -1.14091 D4 -1.07053 0.00002 -0.01350 -0.00018 -0.01375 -1.08428 D5 3.07846 -0.00006 -0.01193 -0.00517 -0.01720 3.06126 D6 1.06251 0.00014 -0.01135 -0.00223 -0.01365 1.04886 D7 0.96587 0.00028 -0.01487 0.00731 -0.00749 0.95838 D8 -1.16833 0.00020 -0.01330 0.00232 -0.01093 -1.17926 D9 3.09890 0.00040 -0.01272 0.00526 -0.00739 3.09152 D10 -3.07830 -0.00053 -0.01158 -0.00144 -0.01324 -3.09154 D11 0.06104 0.00097 0.01274 0.01533 0.02799 0.08903 D12 1.03437 -0.00088 -0.01403 -0.00483 -0.01889 1.01547 D13 -2.10948 0.00062 0.01029 0.01194 0.02233 -2.08715 D14 -0.99628 -0.00073 -0.01384 -0.00271 -0.01651 -1.01279 D15 2.14306 0.00077 0.01048 0.01407 0.02472 2.16778 D16 3.12791 0.00010 0.00368 -0.00713 -0.00357 3.12433 D17 -1.12876 0.00037 0.00317 -0.00338 -0.00030 -1.12907 D18 -0.97828 -0.00014 0.00114 -0.00534 -0.00414 -0.98242 D19 1.04823 0.00013 0.00064 -0.00159 -0.00087 1.04736 D20 1.06174 -0.00047 0.00289 -0.01497 -0.01206 1.04968 D21 3.08826 -0.00020 0.00239 -0.01122 -0.00879 3.07947 D22 3.11831 0.00008 0.01099 -0.02029 -0.00928 3.10903 D23 -1.06376 -0.00003 0.00642 -0.01505 -0.00863 -1.07239 D24 1.01202 -0.00030 0.00349 -0.01710 -0.01357 0.99845 D25 -1.04374 0.00012 0.00944 -0.01736 -0.00800 -1.05174 D26 1.05738 0.00001 0.00487 -0.01213 -0.00735 1.05003 D27 3.13316 -0.00026 0.00194 -0.01418 -0.01229 3.12086 D28 0.99413 0.00021 0.01000 -0.01782 -0.00776 0.98637 D29 3.09525 0.00009 0.00543 -0.01258 -0.00711 3.08814 D30 -1.11216 -0.00017 0.00250 -0.01464 -0.01206 -1.12421 D31 -3.12823 0.00077 0.01196 0.00912 0.02087 -3.10736 D32 0.01551 -0.00067 -0.01153 -0.00692 -0.01824 -0.00272 D33 3.11998 0.00028 0.02757 -0.00230 0.02517 -3.13803 D34 1.01458 -0.00001 0.02963 -0.00639 0.02324 1.03781 D35 -1.05234 0.00022 0.03000 -0.00312 0.02698 -1.02536 D36 2.75925 0.00026 -0.10787 0.16352 0.05561 2.81486 D37 0.66444 -0.00018 -0.10499 0.16017 0.05521 0.71965 D38 -1.39790 0.00075 -0.10413 0.16590 0.06179 -1.33611 D39 3.06552 0.00106 0.05166 0.04833 0.09995 -3.11771 D40 0.87524 0.00106 0.04959 0.04820 0.09785 0.97309 D41 -1.15186 0.00007 0.04537 0.04123 0.08656 -1.06530 D42 -1.12145 0.00084 0.05519 0.04147 0.09661 -1.02484 D43 2.97145 0.00084 0.05312 0.04135 0.09451 3.06597 D44 0.94435 -0.00014 0.04890 0.03438 0.08322 1.02757 D45 0.93500 0.00037 0.04809 0.04278 0.09087 1.02587 D46 -1.25528 0.00037 0.04602 0.04266 0.08877 -1.16651 D47 3.00081 -0.00061 0.04180 0.03569 0.07747 3.07828 D48 3.07590 0.00029 0.00828 0.00624 0.01476 3.09066 D49 -0.05760 -0.00126 -0.01746 -0.00901 -0.02637 -0.08397 D50 -1.03891 0.00112 0.01402 0.00418 0.01816 -1.02075 D51 2.11078 -0.00042 -0.01171 -0.01107 -0.02297 2.08780 D52 1.00212 0.00079 0.01314 0.00623 0.01940 1.02152 D53 -2.13138 -0.00075 -0.01259 -0.00902 -0.02174 -2.15311 D54 -3.12822 -0.00034 -0.01108 0.01155 0.00059 -3.12763 D55 1.10671 -0.00074 -0.00921 0.00215 -0.00700 1.09971 D56 0.98313 0.00022 -0.00494 0.01064 0.00565 0.98878 D57 -1.06513 -0.00017 -0.00307 0.00124 -0.00194 -1.06707 D58 -1.07502 0.00080 -0.00484 0.01699 0.01216 -1.06286 D59 -3.12328 0.00040 -0.00297 0.00759 0.00458 -3.11871 D60 3.13141 -0.00077 -0.01263 -0.00819 -0.02058 3.11083 D61 -0.01793 0.00070 0.01229 0.00650 0.01855 0.00062 Item Value Threshold Converged? Maximum Force 0.018613 0.002500 NO RMS Force 0.002660 0.001667 NO Maximum Displacement 0.291944 0.010000 NO RMS Displacement 0.077438 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531777 0.000000 3 C 1.530341 2.522323 0.000000 4 N 1.474636 2.476254 2.495425 0.000000 5 C 2.537796 1.530419 3.886388 2.999750 0.000000 6 O 2.378763 3.715896 1.349337 2.877553 4.908193 7 O 2.454415 2.839007 1.212486 3.468289 4.355196 8 S 4.165253 2.760802 5.276002 4.668621 1.839735 9 C 5.315202 4.181857 6.649958 5.544447 2.781761 10 C 6.668913 5.419657 7.934438 6.847046 4.150670 11 C 7.762221 6.657402 9.127344 7.806125 5.252607 12 N 7.205160 5.812776 8.310761 7.632762 4.756332 13 O 8.937170 7.758444 10.257147 8.960155 6.427081 14 O 7.812834 6.883406 9.252823 7.796373 5.386614 15 H 1.098983 2.161560 2.125858 2.072856 2.737167 16 H 2.152714 1.094849 2.670732 3.411396 2.170937 17 H 2.157008 1.097589 2.797457 2.718783 2.169187 18 H 2.054157 3.360940 2.675854 1.018513 3.913545 19 H 2.051793 2.712312 2.699928 1.020511 3.390184 20 H 2.796596 2.166652 4.159787 3.400942 1.097403 21 H 2.762459 2.164587 4.217131 2.640848 1.093733 22 H 3.207053 4.384299 1.864601 3.749344 5.697380 23 H 5.149985 4.237990 6.585928 5.100368 2.758781 24 H 5.554869 4.527396 6.891239 5.925690 3.116254 25 H 6.732523 5.472305 7.953074 6.767385 4.329418 26 H 8.141409 6.729238 9.225274 8.516117 5.703719 27 H 7.404585 6.063939 8.514075 7.943624 4.973136 28 H 9.601951 8.498386 10.971360 9.569370 7.104355 6 7 8 9 10 6 O 0.000000 7 O 2.243071 0.000000 8 S 6.463970 5.401517 0.000000 9 C 7.686255 6.987131 1.836725 0.000000 10 C 9.038394 8.144148 2.764536 1.526603 0.000000 11 C 10.137948 9.456045 4.150342 2.508250 1.530793 12 N 9.506125 8.340455 3.064583 2.466601 1.470285 13 O 11.315485 10.503632 5.140885 3.702893 2.377557 14 O 10.150579 9.717792 4.642005 2.820333 2.454833 15 H 2.596895 3.132285 4.463704 5.377094 6.833284 16 H 3.927654 2.673162 2.950271 4.508655 5.690710 17 H 4.043831 2.830506 2.912808 4.484718 5.513852 18 H 2.542690 3.779726 5.644338 6.440311 7.779983 19 H 3.187439 3.419738 4.811048 5.824145 6.985612 20 H 5.031889 4.751737 2.435973 2.927689 4.424466 21 H 5.085832 4.832966 2.438564 2.925393 4.236149 22 H 0.976001 2.256608 7.139400 8.474929 9.786019 23 H 7.508435 7.070597 2.426111 1.094190 2.152464 24 H 7.865267 7.281208 2.450566 1.095555 2.163609 25 H 9.075519 8.114897 2.941781 2.149908 1.097329 26 H 10.439192 9.208063 3.980007 3.354306 2.054560 27 H 9.674857 8.577116 3.426330 2.700612 2.057295 28 H 11.977280 11.284724 5.948537 4.370274 3.206869 11 12 13 14 15 11 C 0.000000 12 N 2.500426 0.000000 13 O 1.348052 2.887449 0.000000 14 O 1.213261 3.473492 2.243818 0.000000 15 H 7.805208 7.374711 9.053468 7.710588 0.000000 16 H 6.990291 5.820563 8.064422 7.261632 2.529915 17 H 6.839070 5.889528 7.821991 7.213144 3.064053 18 H 8.667332 8.595143 9.848288 8.569206 2.355063 19 H 8.020741 7.754433 9.083743 8.135601 2.927166 20 H 5.343882 4.994199 6.608486 5.278562 2.543670 21 H 5.175750 5.126885 6.345725 5.231609 3.035043 22 H 10.946235 10.169358 12.095360 11.012046 3.485915 23 H 2.727168 3.405159 3.961675 2.771048 5.212961 24 H 2.740353 2.777609 4.004050 2.729274 5.405595 25 H 2.133325 2.069003 2.608785 3.135347 7.056808 26 H 2.690916 1.018053 2.565764 3.795986 8.355944 27 H 2.726683 1.019897 3.220973 3.448371 7.433817 28 H 1.864405 3.761014 0.976013 2.259010 9.650161 16 17 18 19 20 16 H 0.000000 17 H 1.750892 0.000000 18 H 4.181040 3.652607 0.000000 19 H 3.671873 2.526523 1.633253 0.000000 20 H 2.509931 3.076283 4.145240 4.036772 0.000000 21 H 3.074190 2.533353 3.545331 2.979098 1.770779 22 H 4.452858 4.590056 3.423679 3.895800 5.862220 23 H 4.797307 4.528294 5.943051 5.390684 2.939929 24 H 4.705558 5.043910 6.747027 6.361105 2.862963 25 H 5.855056 5.356903 7.725903 6.751224 4.838076 26 H 6.746975 6.714742 9.490530 8.574714 5.991059 27 H 5.961306 6.303709 8.866548 8.180254 4.994396 28 H 8.831404 8.619578 10.414573 9.741759 7.195951 21 22 23 24 25 21 H 0.000000 22 H 5.935898 0.000000 23 H 2.490114 8.355047 0.000000 24 H 3.420697 8.668846 1.762251 0.000000 25 H 4.261483 9.796663 2.464677 3.061433 0.000000 26 H 6.007669 11.086387 4.179538 3.699456 2.361650 27 H 5.449728 10.347221 3.704772 2.589844 2.929986 28 H 6.964705 12.789573 4.506677 4.532276 3.497098 26 27 28 26 H 0.000000 27 H 1.639298 0.000000 28 H 3.448618 3.934801 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306601 0.521611 -0.186545 2 6 0 -2.119363 -0.425708 0.011936 3 6 0 -4.631700 -0.240537 -0.114513 4 7 0 -3.252555 1.640534 0.772435 5 6 0 -0.781505 0.273644 -0.239506 6 8 0 -5.679069 0.576817 -0.350438 7 8 0 -4.777116 -1.413284 0.156853 8 16 0 0.599438 -0.901959 0.069653 9 6 0 1.999074 0.226645 -0.305619 10 6 0 3.291631 -0.316700 0.298195 11 6 0 4.452096 0.640558 0.014812 12 7 0 3.552392 -1.684826 -0.172944 13 8 0 5.590991 0.210770 0.593987 14 8 0 4.410265 1.644983 -0.664439 15 1 0 -3.252748 0.969336 -1.188745 16 1 0 -2.234171 -1.284644 -0.657198 17 1 0 -2.148998 -0.830648 1.031664 18 1 0 -4.040473 2.265842 0.612611 19 1 0 -3.359320 1.277515 1.720202 20 1 0 -0.733410 0.629498 -1.276496 21 1 0 -0.683489 1.142450 0.417625 22 1 0 -6.473116 0.017696 -0.253218 23 1 0 1.787652 1.212687 0.118968 24 1 0 2.114509 0.358058 -1.387121 25 1 0 3.176976 -0.379384 1.387715 26 1 0 4.409155 -2.039989 0.246875 27 1 0 3.690198 -1.687187 -1.183485 28 1 0 6.274999 0.858807 0.339463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9377502 0.1621088 0.1533204 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 986.6794299147 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76596095 A.U. after 15 cycles Convg = 0.4630D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008907395 RMS 0.001174197 Step number 5 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.37D-01 RLast= 3.20D-01 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00230 0.00231 0.00263 0.00294 0.00351 Eigenvalues --- 0.00719 0.00742 0.01359 0.01398 0.01989 Eigenvalues --- 0.02462 0.03463 0.03989 0.04002 0.04235 Eigenvalues --- 0.04405 0.04426 0.04438 0.04727 0.04828 Eigenvalues --- 0.04898 0.05218 0.05346 0.05714 0.05772 Eigenvalues --- 0.06678 0.06758 0.08176 0.11004 0.11069 Eigenvalues --- 0.12107 0.13623 0.13779 0.15926 0.16000 Eigenvalues --- 0.16001 0.16005 0.16031 0.16675 0.17436 Eigenvalues --- 0.17650 0.18726 0.19008 0.21311 0.22043 Eigenvalues --- 0.22173 0.22837 0.24995 0.25000 0.25014 Eigenvalues --- 0.25634 0.25663 0.27275 0.27550 0.28007 Eigenvalues --- 0.28323 0.33060 0.34213 0.34237 0.34333 Eigenvalues --- 0.34425 0.34474 0.34497 0.34521 0.34582 Eigenvalues --- 0.35434 0.36893 0.37797 0.43965 0.44011 Eigenvalues --- 0.44062 0.44068 0.55005 0.76835 0.83102 Eigenvalues --- 0.92849 0.94219 1.031431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.79048 0.13721 0.26801 -0.12620 -0.06950 Cosine: 0.886 > 0.670 Length: 0.676 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.05202843 RMS(Int)= 0.00067557 Iteration 2 RMS(Cart)= 0.00157124 RMS(Int)= 0.00002584 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00002584 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89464 0.00060 -0.00161 0.00293 0.00132 2.89596 R2 2.89193 0.00108 0.00101 0.00343 0.00444 2.89636 R3 2.78666 -0.00154 0.00246 -0.00620 -0.00374 2.78292 R4 2.07678 -0.00013 0.00074 -0.00103 -0.00029 2.07649 R5 2.89207 0.00005 -0.00032 0.00008 -0.00024 2.89183 R6 2.06896 0.00001 -0.00004 0.00006 0.00002 2.06898 R7 2.07414 0.00007 -0.00017 0.00043 0.00025 2.07440 R8 2.54988 0.00891 0.00294 0.00802 0.01096 2.56084 R9 2.29127 -0.00082 0.00307 -0.00505 -0.00198 2.28928 R10 1.92471 0.00002 -0.00020 0.00014 -0.00005 1.92466 R11 1.92849 -0.00004 -0.00014 0.00004 -0.00011 1.92838 R12 3.47660 -0.00033 0.00012 -0.00002 0.00010 3.47669 R13 2.07379 -0.00012 0.00023 -0.00041 -0.00017 2.07362 R14 2.06686 -0.00001 0.00011 -0.00013 -0.00002 2.06683 R15 1.84437 0.00030 0.00487 -0.00248 0.00239 1.84677 R16 3.47091 -0.00014 0.00049 0.00004 0.00053 3.47144 R17 2.88486 0.00097 -0.00172 0.00407 0.00235 2.88721 R18 2.06772 -0.00004 -0.00005 -0.00002 -0.00006 2.06766 R19 2.07030 0.00021 0.00028 0.00023 0.00051 2.07080 R20 2.89278 0.00112 0.00091 0.00366 0.00458 2.89736 R21 2.77844 -0.00177 0.00244 -0.00689 -0.00445 2.77398 R22 2.07365 -0.00002 0.00086 -0.00099 -0.00013 2.07352 R23 2.54745 0.00850 0.00289 0.00770 0.01059 2.55804 R24 2.29273 -0.00111 0.00316 -0.00531 -0.00215 2.29058 R25 1.92384 -0.00006 -0.00025 0.00006 -0.00019 1.92365 R26 1.92733 -0.00023 -0.00016 -0.00029 -0.00045 1.92688 R27 1.84440 0.00034 0.00486 -0.00241 0.00244 1.84684 A1 1.93588 0.00011 -0.00122 0.00026 -0.00099 1.93489 A2 1.93541 0.00009 -0.00010 0.00106 0.00099 1.93641 A3 1.90936 -0.00007 -0.00042 0.00135 0.00089 1.91025 A4 1.95953 -0.00026 0.00081 -0.00202 -0.00116 1.95837 A5 1.86319 -0.00004 0.00203 -0.00367 -0.00164 1.86156 A6 1.85680 0.00017 -0.00104 0.00304 0.00198 1.85879 A7 1.95374 0.00057 -0.00171 0.00290 0.00122 1.95496 A8 1.90151 -0.00014 0.00033 -0.00063 -0.00024 1.90127 A9 1.90458 -0.00031 0.00075 -0.00218 -0.00140 1.90318 A10 1.92811 -0.00023 -0.00006 -0.00013 -0.00020 1.92791 A11 1.92286 -0.00008 0.00087 -0.00051 0.00034 1.92320 A12 1.84995 0.00016 -0.00011 0.00036 0.00020 1.85015 A13 1.94143 -0.00021 -0.00311 0.00089 -0.00228 1.93915 A14 2.20941 -0.00010 -0.00207 0.00431 0.00219 2.21160 A15 2.13168 0.00033 0.00527 -0.00464 0.00057 2.13225 A16 1.91288 0.00013 0.00047 0.00083 0.00130 1.91417 A17 1.90732 0.00018 -0.00045 0.00237 0.00191 1.90923 A18 1.85792 -0.00000 -0.00065 0.00170 0.00103 1.85895 A19 1.91406 0.00022 -0.00140 0.00279 0.00138 1.91544 A20 1.91957 0.00025 0.00019 0.00085 0.00104 1.92061 A21 1.92050 -0.00016 0.00015 -0.00023 -0.00012 1.92038 A22 1.91039 -0.00049 -0.00044 -0.00404 -0.00446 1.90593 A23 1.91704 0.00007 0.00182 -0.00072 0.00109 1.91812 A24 1.88203 0.00010 -0.00023 0.00127 0.00103 1.88306 A25 1.84115 0.00255 -0.00325 0.01118 0.00793 1.84908 A26 1.71632 0.00013 -0.00153 0.00136 -0.00016 1.71616 A27 1.92377 0.00115 0.00056 0.00377 0.00433 1.92810 A28 1.90415 -0.00010 0.00233 -0.00125 0.00107 1.90522 A29 1.93445 -0.00081 -0.00081 -0.00381 -0.00462 1.92984 A30 1.90801 -0.00047 -0.00231 0.00122 -0.00111 1.90690 A31 1.92190 0.00001 -0.00008 0.00032 0.00022 1.92212 A32 1.87059 0.00019 0.00036 -0.00034 -0.00001 1.87058 A33 1.92418 -0.00032 -0.00238 -0.00099 -0.00338 1.92080 A34 1.93329 0.00082 0.00142 0.00315 0.00463 1.93793 A35 1.90136 -0.00005 -0.00028 0.00220 0.00185 1.90321 A36 1.96938 -0.00052 0.00079 -0.00309 -0.00225 1.96714 A37 1.87416 0.00001 0.00207 -0.00545 -0.00342 1.87074 A38 1.85828 0.00006 -0.00157 0.00428 0.00264 1.86092 A39 1.94073 -0.00017 -0.00296 0.00079 -0.00220 1.93853 A40 2.20831 -0.00019 -0.00207 0.00389 0.00180 2.21011 A41 2.13366 0.00037 0.00508 -0.00434 0.00072 2.13437 A42 1.91956 0.00010 -0.00083 0.00203 0.00118 1.92075 A43 1.92156 0.00000 -0.00064 0.00174 0.00110 1.92266 A44 1.86928 0.00004 -0.00082 0.00175 0.00090 1.87018 A45 1.84248 0.00254 -0.00323 0.01096 0.00773 1.85022 D1 3.00914 0.00005 -0.00120 0.00342 0.00223 3.01138 D2 0.87150 0.00005 -0.00025 0.00209 0.00185 0.87335 D3 -1.14091 0.00011 -0.00070 0.00319 0.00250 -1.13840 D4 -1.08428 -0.00015 -0.00102 0.00177 0.00072 -1.08356 D5 3.06126 -0.00014 -0.00007 0.00044 0.00034 3.06160 D6 1.04886 -0.00009 -0.00052 0.00154 0.00099 1.04985 D7 0.95838 0.00007 -0.00267 0.00693 0.00428 0.96267 D8 -1.17926 0.00008 -0.00172 0.00560 0.00390 -1.17536 D9 3.09152 0.00014 -0.00217 0.00670 0.00455 3.09607 D10 -3.09154 0.00035 0.00017 0.01363 0.01377 -3.07777 D11 0.08903 -0.00017 -0.00225 -0.00228 -0.00460 0.08443 D12 1.01547 0.00034 0.00050 0.01356 0.01409 1.02956 D13 -2.08715 -0.00018 -0.00193 -0.00236 -0.00428 -2.09143 D14 -1.01279 0.00030 0.00007 0.01319 0.01330 -0.99948 D15 2.16778 -0.00022 -0.00235 -0.00273 -0.00506 2.16272 D16 3.12433 -0.00011 0.00191 -0.00616 -0.00429 3.12004 D17 -1.12907 0.00007 0.00110 -0.00229 -0.00122 -1.13028 D18 -0.98242 -0.00009 0.00080 -0.00652 -0.00570 -0.98812 D19 1.04736 0.00009 -0.00001 -0.00265 -0.00263 1.04473 D20 1.04968 -0.00018 0.00308 -0.01018 -0.00709 1.04259 D21 3.07947 -0.00000 0.00227 -0.00631 -0.00402 3.07545 D22 3.10903 0.00011 0.00481 -0.00236 0.00246 3.11149 D23 -1.07239 -0.00020 0.00352 -0.00505 -0.00153 -1.07392 D24 0.99845 -0.00002 0.00340 -0.00311 0.00030 0.99875 D25 -1.05174 0.00016 0.00413 -0.00126 0.00285 -1.04890 D26 1.05003 -0.00014 0.00284 -0.00395 -0.00114 1.04889 D27 3.12086 0.00004 0.00272 -0.00200 0.00069 3.12155 D28 0.98637 0.00017 0.00436 -0.00120 0.00318 0.98954 D29 3.08814 -0.00014 0.00307 -0.00389 -0.00081 3.08733 D30 -1.12421 0.00004 0.00294 -0.00195 0.00102 -1.12319 D31 -3.10736 -0.00023 -0.00127 -0.00711 -0.00834 -3.11570 D32 -0.00272 0.00025 0.00093 0.00821 0.00910 0.00638 D33 -3.13803 0.00009 0.00153 0.01018 0.01168 -3.12636 D34 1.03781 -0.00004 0.00241 0.00992 0.01233 1.05014 D35 -1.02536 0.00008 0.00184 0.01122 0.01310 -1.01226 D36 2.81486 -0.00034 -0.04244 -0.03412 -0.07656 2.73830 D37 0.71965 -0.00040 -0.04140 -0.03714 -0.07854 0.64111 D38 -1.33611 -0.00009 -0.04274 -0.03371 -0.07646 -1.41257 D39 -3.11771 -0.00020 -0.00894 0.01228 0.00332 -3.11440 D40 0.97309 0.00010 -0.00940 0.01471 0.00534 0.97843 D41 -1.06530 -0.00041 -0.00806 0.00639 -0.00168 -1.06699 D42 -1.02484 0.00008 -0.00718 0.01382 0.00662 -1.01822 D43 3.06597 0.00039 -0.00764 0.01626 0.00864 3.07461 D44 1.02757 -0.00012 -0.00630 0.00794 0.00162 1.02919 D45 1.02587 0.00004 -0.00824 0.01433 0.00608 1.03195 D46 -1.16651 0.00034 -0.00870 0.01676 0.00810 -1.15841 D47 3.07828 -0.00017 -0.00736 0.00844 0.00108 3.07936 D48 3.09066 -0.00049 -0.00131 -0.01054 -0.01180 3.07886 D49 -0.08397 -0.00009 0.00079 0.00080 0.00165 -0.08232 D50 -1.02075 -0.00004 -0.00046 -0.00944 -0.00995 -1.03071 D51 2.08780 0.00036 0.00165 0.00189 0.00350 2.09130 D52 1.02152 -0.00026 -0.00072 -0.00941 -0.01014 1.01137 D53 -2.15311 0.00014 0.00138 0.00193 0.00331 -2.14981 D54 -3.12763 -0.00016 -0.00346 -0.00028 -0.00371 -3.13134 D55 1.09971 -0.00027 -0.00152 -0.00470 -0.00620 1.09351 D56 0.98878 0.00002 -0.00203 0.00091 -0.00114 0.98764 D57 -1.06707 -0.00009 -0.00009 -0.00351 -0.00363 -1.07069 D58 -1.06286 0.00026 -0.00397 0.00657 0.00261 -1.06026 D59 -3.11871 0.00015 -0.00203 0.00215 0.00012 -3.11859 D60 3.11083 0.00018 0.00108 0.00514 0.00619 3.11702 D61 0.00062 -0.00019 -0.00082 -0.00581 -0.00661 -0.00598 Item Value Threshold Converged? Maximum Force 0.008907 0.002500 NO RMS Force 0.001174 0.001667 YES Maximum Displacement 0.194674 0.010000 NO RMS Displacement 0.052237 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532476 0.000000 3 C 1.532689 2.523972 0.000000 4 N 1.472657 2.476067 2.494789 0.000000 5 C 2.539317 1.530292 3.889171 3.001232 0.000000 6 O 2.383548 3.721373 1.355137 2.884999 4.913717 7 O 2.456992 2.842041 1.211437 3.469159 4.358299 8 S 4.167444 2.762069 5.278708 4.672093 1.839788 9 C 5.316471 4.182483 6.653183 5.542071 2.781819 10 C 6.650768 5.407835 7.921939 6.804768 4.136912 11 C 7.740041 6.643626 9.111529 7.758470 5.237025 12 N 7.230417 5.837221 8.342999 7.625475 4.776211 13 O 8.904689 7.739829 10.232439 8.888352 6.407432 14 O 7.800091 6.875267 9.244973 7.768074 5.377453 15 H 1.098830 2.162712 2.126546 2.072527 2.741704 16 H 2.153155 1.094859 2.672187 3.410587 2.170686 17 H 2.156686 1.097723 2.796199 2.718522 2.169426 18 H 2.053280 3.361301 2.677835 1.018485 3.914172 19 H 2.051325 2.714137 2.698886 1.020456 3.392644 20 H 2.799804 2.167230 4.165245 3.403415 1.097312 21 H 2.764146 2.164380 4.219979 2.643645 1.093722 22 H 3.216613 4.396524 1.875914 3.760067 5.708410 23 H 5.114574 4.211148 6.555422 5.069527 2.725962 24 H 5.605068 4.563644 6.938708 5.978031 3.157638 25 H 6.674175 5.431363 7.902134 6.677359 4.286893 26 H 8.153544 6.744757 9.246321 8.487724 5.713961 27 H 7.463593 6.112494 8.579614 7.973317 5.016134 28 H 9.575996 8.485953 10.952817 9.504633 7.091668 6 7 8 9 10 6 O 0.000000 7 O 2.247681 0.000000 8 S 6.470261 5.405153 0.000000 9 C 7.691890 6.991246 1.837007 0.000000 10 C 9.026318 8.138128 2.769868 1.527846 0.000000 11 C 10.120454 9.447721 4.154575 2.508298 1.533217 12 N 9.542141 8.375598 3.079134 2.469647 1.467928 13 O 11.286953 10.490189 5.150535 3.707398 2.382313 14 O 10.141674 9.714274 4.643234 2.820196 2.457163 15 H 2.592776 3.131605 4.467157 5.384236 6.830513 16 H 3.929758 2.675715 2.950235 4.513014 5.701446 17 H 4.051183 2.831955 2.916432 4.483048 5.487966 18 H 2.551665 3.782925 5.646901 6.436855 7.736645 19 H 3.198257 3.421895 4.816879 5.820628 6.933643 20 H 5.036511 4.756303 2.432464 2.930651 4.429651 21 H 5.093834 4.836204 2.439448 2.919162 4.192412 22 H 0.977266 2.270217 7.152454 8.486493 9.782616 23 H 7.476324 7.047437 2.427184 1.094157 2.152717 24 H 7.919503 7.319451 2.447465 1.095822 2.165061 25 H 9.021162 8.078090 2.950748 2.152307 1.097260 26 H 10.462500 9.235715 3.995653 3.357074 2.053208 27 H 9.747734 8.639355 3.436973 2.702215 2.055784 28 H 11.954441 11.276739 5.962317 4.380781 3.216305 11 12 13 14 15 11 C 0.000000 12 N 2.498654 0.000000 13 O 1.353658 2.891432 0.000000 14 O 1.212123 3.472749 2.248267 0.000000 15 H 7.797792 7.423689 9.041643 7.708670 0.000000 16 H 6.998459 5.875189 8.078750 7.266561 2.529469 17 H 6.813357 5.886342 7.784117 7.198271 3.064355 18 H 8.616486 8.590974 9.771780 8.537721 2.353332 19 H 7.964103 7.728945 8.996594 8.102094 2.927440 20 H 5.344711 5.045247 6.613177 5.278972 2.550575 21 H 5.130585 5.110689 6.284121 5.204267 3.040727 22 H 10.937145 10.214463 12.076824 11.009614 3.484802 23 H 2.721974 3.406380 3.958700 2.763394 5.171702 24 H 2.742341 2.778442 4.013271 2.733663 5.466866 25 H 2.132814 2.068895 2.604549 3.133795 7.012264 26 H 2.688446 1.017950 2.567371 3.793699 8.394310 27 H 2.726238 1.019658 3.230801 3.449677 7.520020 28 H 1.875431 3.768143 0.977306 2.272337 9.644900 16 17 18 19 20 16 H 0.000000 17 H 1.751140 0.000000 18 H 4.180876 3.653434 0.000000 19 H 3.673359 2.528355 1.633814 0.000000 20 H 2.510080 3.076923 4.146578 4.039824 0.000000 21 H 3.073935 2.533107 3.546917 2.981764 1.771361 22 H 4.462062 4.605415 3.434104 3.911542 5.871123 23 H 4.770426 4.515814 5.906566 5.370694 2.889355 24 H 4.736156 5.070450 6.802079 6.406607 2.916719 25 H 5.844066 5.304748 7.631685 6.652473 4.812490 26 H 6.799653 6.700157 9.464086 8.525233 6.034886 27 H 6.035798 6.320978 8.902777 8.189560 5.073600 28 H 8.850362 8.588410 10.344332 9.661719 7.206846 21 22 23 24 25 21 H 0.000000 22 H 5.948835 0.000000 23 H 2.458871 8.330362 0.000000 24 H 3.464457 8.725047 1.762435 0.000000 25 H 4.179472 9.753388 2.467010 3.063633 0.000000 26 H 5.975122 11.120408 4.179880 3.700140 2.361714 27 H 5.461578 10.427461 3.704059 2.589320 2.929953 28 H 6.911951 12.776076 4.508724 4.549554 3.495820 26 27 28 26 H 0.000000 27 H 1.639569 0.000000 28 H 3.450973 3.949313 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.300970 0.526394 -0.177804 2 6 0 -2.118360 -0.432544 -0.003577 3 6 0 -4.632625 -0.226659 -0.084315 4 7 0 -3.222313 1.639420 0.783292 5 6 0 -0.778004 0.254920 -0.273076 6 8 0 -5.679244 0.602097 -0.317013 7 8 0 -4.784697 -1.398872 0.180962 8 16 0 0.597591 -0.935126 0.003230 9 6 0 2.001425 0.189956 -0.368301 10 6 0 3.279395 -0.310456 0.303036 11 6 0 4.435490 0.655715 0.018942 12 7 0 3.581144 -1.689323 -0.100061 13 8 0 5.559767 0.273836 0.668987 14 8 0 4.402825 1.631051 -0.700012 15 1 0 -3.262962 0.975944 -1.179745 16 1 0 -2.252007 -1.287080 -0.674862 17 1 0 -2.136203 -0.841938 1.014792 18 1 0 -4.004940 2.274598 0.637158 19 1 0 -3.317508 1.275361 1.731832 20 1 0 -0.741430 0.614597 -1.309121 21 1 0 -0.660853 1.119132 0.386955 22 1 0 -6.482622 0.054953 -0.215685 23 1 0 1.766880 1.191840 0.003717 24 1 0 2.151833 0.273598 -1.450524 25 1 0 3.130118 -0.326715 1.389974 26 1 0 4.428939 -2.010645 0.362776 27 1 0 3.751993 -1.732455 -1.104379 28 1 0 6.248187 0.921296 0.419989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9058977 0.1624222 0.1536508 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 986.1584865515 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76617889 A.U. after 12 cycles Convg = 0.7020D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004333241 RMS 0.000577602 Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.10D-01 RLast= 1.44D-01 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00230 0.00231 0.00272 0.00307 0.00426 Eigenvalues --- 0.00723 0.00740 0.01352 0.01395 0.01994 Eigenvalues --- 0.02951 0.03459 0.03989 0.04001 0.04206 Eigenvalues --- 0.04382 0.04418 0.04439 0.04727 0.04782 Eigenvalues --- 0.04916 0.05192 0.05364 0.05701 0.05777 Eigenvalues --- 0.06726 0.06779 0.08192 0.11028 0.11125 Eigenvalues --- 0.12116 0.13660 0.13926 0.15943 0.15999 Eigenvalues --- 0.16000 0.16002 0.16038 0.16773 0.17484 Eigenvalues --- 0.17625 0.18826 0.19517 0.20757 0.21931 Eigenvalues --- 0.22108 0.22507 0.24999 0.25000 0.25282 Eigenvalues --- 0.25635 0.25683 0.27223 0.27637 0.28025 Eigenvalues --- 0.28407 0.33598 0.34214 0.34234 0.34335 Eigenvalues --- 0.34427 0.34498 0.34515 0.34545 0.34585 Eigenvalues --- 0.35466 0.37116 0.37811 0.43960 0.43999 Eigenvalues --- 0.44056 0.44068 0.52770 0.76834 0.80457 Eigenvalues --- 0.92846 0.94225 1.031411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.15359 0.07562 -0.21447 -0.15836 0.16031 DIIS coeff's: -0.01669 Cosine: 0.959 > 0.620 Length: 0.978 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02354982 RMS(Int)= 0.00013750 Iteration 2 RMS(Cart)= 0.00031730 RMS(Int)= 0.00001178 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001178 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89596 0.00019 0.00052 0.00021 0.00073 2.89669 R2 2.89636 -0.00014 0.00308 -0.00124 0.00184 2.89820 R3 2.78292 -0.00063 -0.00140 -0.00172 -0.00312 2.77980 R4 2.07649 -0.00013 -0.00018 -0.00021 -0.00039 2.07609 R5 2.89183 -0.00008 -0.00041 -0.00013 -0.00053 2.89130 R6 2.06898 0.00003 -0.00001 0.00010 0.00009 2.06907 R7 2.07440 -0.00001 0.00024 -0.00021 0.00003 2.07443 R8 2.56084 0.00433 0.00689 0.00292 0.00982 2.57066 R9 2.28928 -0.00033 -0.00108 -0.00031 -0.00139 2.28789 R10 1.92466 -0.00001 0.00003 -0.00017 -0.00014 1.92452 R11 1.92838 -0.00008 -0.00002 -0.00026 -0.00028 1.92810 R12 3.47669 -0.00011 0.00098 -0.00106 -0.00008 3.47662 R13 2.07362 -0.00010 0.00005 -0.00038 -0.00033 2.07328 R14 2.06683 -0.00004 0.00002 -0.00016 -0.00014 2.06670 R15 1.84677 -0.00119 0.00319 -0.00339 -0.00020 1.84656 R16 3.47144 0.00003 0.00094 -0.00029 0.00066 3.47210 R17 2.88721 -0.00012 0.00127 -0.00171 -0.00044 2.88677 R18 2.06766 -0.00019 0.00007 -0.00074 -0.00067 2.06699 R19 2.07080 -0.00004 -0.00000 0.00013 0.00012 2.07093 R20 2.89736 0.00019 0.00322 -0.00036 0.00286 2.90022 R21 2.77398 -0.00079 -0.00168 -0.00230 -0.00397 2.77001 R22 2.07352 -0.00007 -0.00028 0.00013 -0.00016 2.07337 R23 2.55804 0.00414 0.00671 0.00276 0.00947 2.56752 R24 2.29058 -0.00037 -0.00117 -0.00025 -0.00142 2.28916 R25 1.92365 -0.00010 0.00001 -0.00043 -0.00043 1.92322 R26 1.92688 -0.00008 -0.00007 -0.00036 -0.00043 1.92645 R27 1.84684 -0.00115 0.00324 -0.00338 -0.00014 1.84670 A1 1.93489 -0.00002 -0.00027 -0.00122 -0.00148 1.93340 A2 1.93641 -0.00005 0.00064 -0.00004 0.00059 1.93700 A3 1.91025 0.00003 0.00070 -0.00000 0.00071 1.91097 A4 1.95837 0.00007 0.00000 0.00037 0.00036 1.95873 A5 1.86156 -0.00011 -0.00184 -0.00036 -0.00219 1.85936 A6 1.85879 0.00008 0.00073 0.00134 0.00207 1.86086 A7 1.95496 0.00022 0.00027 0.00044 0.00070 1.95566 A8 1.90127 -0.00008 0.00008 -0.00060 -0.00054 1.90072 A9 1.90318 -0.00008 -0.00052 -0.00015 -0.00067 1.90251 A10 1.92791 -0.00008 0.00035 -0.00074 -0.00038 1.92752 A11 1.92320 -0.00008 -0.00000 -0.00006 -0.00006 1.92314 A12 1.85015 0.00010 -0.00019 0.00114 0.00096 1.85111 A13 1.93915 -0.00056 -0.00190 -0.00251 -0.00445 1.93470 A14 2.21160 0.00002 0.00081 0.00110 0.00187 2.21347 A15 2.13225 0.00053 0.00104 0.00119 0.00219 2.13444 A16 1.91417 0.00010 0.00074 0.00099 0.00173 1.91590 A17 1.90923 0.00012 0.00114 0.00097 0.00211 1.91135 A18 1.85895 0.00000 0.00030 0.00118 0.00147 1.86042 A19 1.91544 -0.00010 0.00118 -0.00140 -0.00021 1.91522 A20 1.92061 -0.00001 0.00022 0.00032 0.00053 1.92114 A21 1.92038 0.00006 -0.00046 0.00065 0.00022 1.92060 A22 1.90593 0.00007 -0.00065 -0.00072 -0.00137 1.90456 A23 1.91812 -0.00007 -0.00067 0.00015 -0.00051 1.91761 A24 1.88306 0.00005 0.00031 0.00103 0.00135 1.88441 A25 1.84908 0.00075 0.00212 0.00252 0.00465 1.85373 A26 1.71616 0.00082 -0.00013 0.00331 0.00317 1.71933 A27 1.92810 0.00011 0.00075 0.00134 0.00209 1.93019 A28 1.90522 -0.00010 -0.00164 0.00275 0.00110 1.90632 A29 1.92984 -0.00000 0.00011 -0.00292 -0.00281 1.92703 A30 1.90690 0.00013 0.00112 -0.00048 0.00064 1.90754 A31 1.92212 -0.00023 0.00006 -0.00225 -0.00218 1.91994 A32 1.87058 0.00009 -0.00047 0.00163 0.00118 1.87176 A33 1.92080 0.00027 -0.00040 -0.00107 -0.00146 1.91934 A34 1.93793 -0.00031 0.00095 -0.00084 0.00008 1.93800 A35 1.90321 -0.00005 0.00095 -0.00075 0.00020 1.90341 A36 1.96714 -0.00001 -0.00048 -0.00001 -0.00050 1.96663 A37 1.87074 -0.00013 -0.00243 0.00096 -0.00146 1.86929 A38 1.86092 0.00023 0.00141 0.00185 0.00325 1.86417 A39 1.93853 -0.00048 -0.00178 -0.00217 -0.00398 1.93456 A40 2.21011 0.00009 0.00075 0.00134 0.00207 2.21218 A41 2.13437 0.00038 0.00099 0.00076 0.00172 2.13610 A42 1.92075 0.00008 0.00152 -0.00045 0.00106 1.92181 A43 1.92266 -0.00002 0.00122 -0.00053 0.00069 1.92335 A44 1.87018 0.00005 0.00040 0.00108 0.00147 1.87166 A45 1.85022 0.00080 0.00206 0.00277 0.00483 1.85505 D1 3.01138 -0.00005 0.00124 0.00027 0.00152 3.01289 D2 0.87335 -0.00003 0.00058 0.00133 0.00192 0.87526 D3 -1.13840 -0.00006 0.00105 0.00038 0.00143 -1.13697 D4 -1.08356 -0.00001 0.00149 -0.00018 0.00132 -1.08224 D5 3.06160 0.00000 0.00083 0.00088 0.00172 3.06332 D6 1.04985 -0.00002 0.00130 -0.00007 0.00124 1.05109 D7 0.96267 0.00008 0.00322 0.00144 0.00465 0.96731 D8 -1.17536 0.00009 0.00255 0.00250 0.00505 -1.17032 D9 3.09607 0.00007 0.00302 0.00155 0.00457 3.10064 D10 -3.07777 -0.00017 -0.00012 -0.00267 -0.00277 -3.08053 D11 0.08443 0.00024 0.00315 0.00954 0.01270 0.09713 D12 1.02956 -0.00014 -0.00072 -0.00196 -0.00268 1.02688 D13 -2.09143 0.00028 0.00255 0.01025 0.01278 -2.07864 D14 -0.99948 -0.00021 -0.00047 -0.00357 -0.00405 -1.00353 D15 2.16272 0.00021 0.00280 0.00864 0.01142 2.17413 D16 3.12004 -0.00007 -0.00201 -0.00387 -0.00587 3.11418 D17 -1.13028 0.00006 -0.00057 -0.00132 -0.00188 -1.13216 D18 -0.98812 -0.00008 -0.00185 -0.00523 -0.00710 -0.99522 D19 1.04473 0.00005 -0.00042 -0.00268 -0.00311 1.04162 D20 1.04259 -0.00012 -0.00363 -0.00466 -0.00830 1.03429 D21 3.07545 0.00001 -0.00220 -0.00211 -0.00431 3.07113 D22 3.11149 -0.00004 -0.00343 0.00743 0.00399 3.11548 D23 -1.07392 -0.00002 -0.00336 0.00586 0.00250 -1.07142 D24 0.99875 0.00007 -0.00309 0.00772 0.00462 1.00337 D25 -1.04890 -0.00005 -0.00294 0.00645 0.00351 -1.04538 D26 1.04889 -0.00003 -0.00287 0.00488 0.00202 1.05090 D27 3.12155 0.00007 -0.00261 0.00674 0.00414 3.12569 D28 0.98954 -0.00003 -0.00293 0.00736 0.00442 0.99396 D29 3.08733 -0.00001 -0.00286 0.00579 0.00292 3.09025 D30 -1.12319 0.00008 -0.00260 0.00765 0.00505 -1.11815 D31 -3.11570 0.00023 0.00171 0.00644 0.00818 -3.10752 D32 0.00638 -0.00018 -0.00132 -0.00512 -0.00647 -0.00009 D33 -3.12636 -0.00004 0.00395 -0.01365 -0.00968 -3.13604 D34 1.05014 -0.00001 0.00337 -0.01273 -0.00935 1.04079 D35 -1.01226 -0.00007 0.00378 -0.01364 -0.00987 -1.02214 D36 2.73830 0.00033 0.03018 -0.00076 0.02942 2.76772 D37 0.64111 0.00016 0.02937 -0.00274 0.02663 0.66774 D38 -1.41257 0.00011 0.03086 -0.00468 0.02618 -1.38639 D39 -3.11440 -0.00001 0.01996 -0.01229 0.00767 -3.10673 D40 0.97843 0.00003 0.02022 -0.01089 0.00933 0.98776 D41 -1.06699 -0.00004 0.01737 -0.01219 0.00518 -1.06180 D42 -1.01822 0.00002 0.01910 -0.00837 0.01073 -1.00748 D43 3.07461 0.00006 0.01936 -0.00696 0.01240 3.08701 D44 1.02919 -0.00001 0.01651 -0.00826 0.00825 1.03744 D45 1.03195 0.00007 0.01926 -0.00798 0.01127 1.04322 D46 -1.15841 0.00011 0.01952 -0.00658 0.01294 -1.14547 D47 3.07936 0.00004 0.01668 -0.00788 0.00879 3.08815 D48 3.07886 0.00018 0.00098 -0.00064 0.00031 3.07917 D49 -0.08232 -0.00009 -0.00294 -0.00526 -0.00822 -0.09054 D50 -1.03071 -0.00003 0.00150 -0.00256 -0.00106 -1.03176 D51 2.09130 -0.00030 -0.00243 -0.00718 -0.00959 2.08171 D52 1.01137 0.00017 0.00143 0.00029 0.00172 1.01309 D53 -2.14981 -0.00010 -0.00249 -0.00433 -0.00681 -2.15662 D54 -3.13134 0.00016 0.00193 0.00290 0.00481 -3.12653 D55 1.09351 0.00006 -0.00022 0.00217 0.00194 1.09544 D56 0.98764 0.00005 0.00209 0.00495 0.00705 0.99469 D57 -1.07069 -0.00005 -0.00006 0.00423 0.00417 -1.06652 D58 -1.06026 0.00007 0.00441 0.00264 0.00706 -1.05320 D59 -3.11859 -0.00003 0.00227 0.00191 0.00418 -3.11441 D60 3.11702 -0.00014 -0.00195 -0.00249 -0.00447 3.11255 D61 -0.00598 0.00012 0.00170 0.00189 0.00362 -0.00237 Item Value Threshold Converged? Maximum Force 0.004333 0.002500 NO RMS Force 0.000578 0.001667 YES Maximum Displacement 0.077587 0.010000 NO RMS Displacement 0.023549 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532862 0.000000 3 C 1.533663 2.523801 0.000000 4 N 1.471006 2.475542 2.494547 0.000000 5 C 2.540002 1.530009 3.889699 3.001175 0.000000 6 O 2.384900 3.724085 1.360333 2.881942 4.916130 7 O 2.458379 2.843462 1.210700 3.464872 4.360033 8 S 4.167858 2.761610 5.277723 4.674220 1.839747 9 C 5.321640 4.185400 6.656695 5.552663 2.785861 10 C 6.666285 5.418444 7.934105 6.834719 4.147991 11 C 7.752897 6.651973 9.122099 7.784592 5.245189 12 N 7.234921 5.841768 8.344322 7.646640 4.780409 13 O 8.927145 7.754956 10.251553 8.929523 6.422147 14 O 7.807934 6.880250 9.251540 7.784839 5.382695 15 H 1.098621 2.163419 2.125575 2.072503 2.745261 16 H 2.153128 1.094905 2.671743 3.409545 2.170194 17 H 2.156541 1.097740 2.794343 2.718455 2.169143 18 H 2.052952 3.361472 2.681803 1.018410 3.912828 19 H 2.051215 2.716041 2.698757 1.020306 3.394101 20 H 2.799788 2.167236 4.166502 3.401001 1.097135 21 H 2.767121 2.164236 4.222314 2.646652 1.093649 22 H 3.220350 4.403444 1.883489 3.756123 5.714370 23 H 5.137173 4.227302 6.576269 5.095140 2.743324 24 H 5.588184 4.549375 6.921420 5.965065 3.144709 25 H 6.708394 5.455038 7.932012 6.730208 4.309803 26 H 8.162290 6.751300 9.250921 8.516773 5.720334 27 H 7.455023 6.109163 8.568837 7.978384 5.012922 28 H 9.601490 8.503782 10.975088 9.548167 7.109492 6 7 8 9 10 6 O 0.000000 7 O 2.253029 0.000000 8 S 6.472451 5.405301 0.000000 9 C 7.698084 6.994754 1.837354 0.000000 10 C 9.042705 8.147522 2.771968 1.527613 0.000000 11 C 10.134457 9.456199 4.156558 2.508072 1.534732 12 N 9.545781 8.378448 3.086962 2.467802 1.465826 13 O 11.311347 10.504704 5.154367 3.709943 2.384364 14 O 10.150300 9.720306 4.645699 2.821872 2.459158 15 H 2.591835 3.133942 4.468489 5.389712 6.841732 16 H 3.933716 2.681660 2.947555 4.510350 5.698895 17 H 4.052464 2.827670 2.918104 4.489580 5.507774 18 H 2.550524 3.783021 5.647766 6.444831 7.764327 19 H 3.194555 3.415427 4.822065 5.834722 6.971423 20 H 5.039077 4.761647 2.431227 2.928857 4.428359 21 H 5.097476 4.836127 2.438964 2.928745 4.217219 22 H 0.977158 2.281557 7.159099 8.495986 9.801611 23 H 7.500849 7.064739 2.428109 1.093802 2.152718 24 H 7.902653 7.306919 2.445662 1.095888 2.163322 25 H 9.058082 8.100106 2.950723 2.152190 1.097178 26 H 10.470644 9.239657 4.000564 3.355648 2.051904 27 H 9.736439 8.634807 3.449073 2.701627 2.054224 28 H 11.982017 11.294219 5.969259 4.387625 3.220844 11 12 13 14 15 11 C 0.000000 12 N 2.497776 0.000000 13 O 1.358671 2.889995 0.000000 14 O 1.211369 3.469010 2.253148 0.000000 15 H 7.807324 7.417720 9.059029 7.715423 0.000000 16 H 6.995747 5.863935 8.078684 7.264100 2.527892 17 H 6.829850 5.907640 7.809415 7.208868 3.064555 18 H 8.640087 8.608018 9.811715 8.551193 2.351843 19 H 7.997234 7.763466 9.046754 8.123621 2.927946 20 H 5.341706 5.030469 6.614897 5.275842 2.553644 21 H 5.150800 5.129312 6.314849 5.217949 3.048824 22 H 10.953602 10.222585 12.103085 11.020728 3.486432 23 H 2.716526 3.404642 3.958667 2.759062 5.199267 24 H 2.744848 2.769182 4.017828 2.739771 5.448409 25 H 2.132976 2.069448 2.604206 3.136060 7.042923 26 H 2.690774 1.017725 2.567154 3.793260 8.391953 27 H 2.723508 1.019431 3.227912 3.442410 7.499252 28 H 1.882995 3.766403 0.977230 2.283202 9.666455 16 17 18 19 20 16 H 0.000000 17 H 1.751822 0.000000 18 H 4.180723 3.654898 0.000000 19 H 3.675293 2.530942 1.634530 0.000000 20 H 2.510621 3.076866 4.142003 4.039002 0.000000 21 H 3.073644 2.531054 3.548513 2.983694 1.772030 22 H 4.472549 4.610043 3.430828 3.906151 5.878070 23 H 4.782489 4.529525 5.930791 5.394867 2.906827 24 H 4.718630 5.062520 6.784666 6.399047 2.895123 25 H 5.851366 5.336378 7.684458 6.712783 4.824122 26 H 6.787767 6.724202 9.489872 8.568707 6.022136 27 H 6.019573 6.335626 8.901556 8.208853 5.049550 28 H 8.853799 8.615064 10.386798 9.713066 7.212999 21 22 23 24 25 21 H 0.000000 22 H 5.953896 0.000000 23 H 2.480386 8.356515 0.000000 24 H 3.456297 8.712873 1.762969 0.000000 25 H 4.219763 9.791450 2.470387 3.062625 0.000000 26 H 5.998500 11.132357 4.178738 3.693587 2.360731 27 H 5.469914 10.421982 3.700477 2.580080 2.930212 28 H 6.945100 12.805200 4.512867 4.560030 3.497627 26 27 28 26 H 0.000000 27 H 1.640096 0.000000 28 H 3.449262 3.945691 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306291 0.524321 -0.181771 2 6 0 -2.120311 -0.428760 0.004647 3 6 0 -4.634789 -0.237256 -0.096829 4 7 0 -3.241742 1.639084 0.775828 5 6 0 -0.780687 0.263907 -0.253323 6 8 0 -5.685062 0.592884 -0.338284 7 8 0 -4.784732 -1.405865 0.181855 8 16 0 0.596758 -0.922052 0.030954 9 6 0 2.002970 0.199631 -0.343566 10 6 0 3.289096 -0.318638 0.297432 11 6 0 4.442955 0.653882 0.017755 12 7 0 3.582748 -1.685591 -0.142854 13 8 0 5.578190 0.250452 0.645828 14 8 0 4.405087 1.640887 -0.683531 15 1 0 -3.264658 0.969365 -1.185350 16 1 0 -2.243911 -1.284470 -0.667141 17 1 0 -2.145996 -0.836388 1.023574 18 1 0 -4.022611 2.273729 0.618896 19 1 0 -3.344838 1.279361 1.725035 20 1 0 -0.736489 0.624666 -1.288506 21 1 0 -0.671098 1.126772 0.409641 22 1 0 -6.491021 0.049822 -0.236542 23 1 0 1.781499 1.197351 0.046188 24 1 0 2.136625 0.296368 -1.426963 25 1 0 3.156485 -0.357470 1.385874 26 1 0 4.433582 -2.021703 0.303100 27 1 0 3.741562 -1.704654 -1.149658 28 1 0 6.270171 0.896245 0.402738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9164063 0.1619628 0.1532118 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.5512760110 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76625400 A.U. after 11 cycles Convg = 0.4183D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001284236 RMS 0.000203327 Step number 7 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.54D-01 RLast= 7.23D-02 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00230 0.00231 0.00272 0.00308 0.00424 Eigenvalues --- 0.00721 0.00739 0.01308 0.01390 0.02013 Eigenvalues --- 0.03123 0.03457 0.03987 0.04001 0.04164 Eigenvalues --- 0.04351 0.04432 0.04455 0.04726 0.04820 Eigenvalues --- 0.04924 0.05234 0.05337 0.05697 0.05775 Eigenvalues --- 0.06739 0.06780 0.08198 0.11038 0.11132 Eigenvalues --- 0.12117 0.13657 0.13943 0.15824 0.16000 Eigenvalues --- 0.16001 0.16003 0.16014 0.16457 0.17553 Eigenvalues --- 0.17738 0.18822 0.19372 0.21437 0.21783 Eigenvalues --- 0.22121 0.22574 0.24993 0.25006 0.25449 Eigenvalues --- 0.25632 0.25905 0.27140 0.27585 0.28023 Eigenvalues --- 0.29244 0.34211 0.34226 0.34326 0.34422 Eigenvalues --- 0.34472 0.34504 0.34513 0.34575 0.34764 Eigenvalues --- 0.35489 0.37022 0.37812 0.43935 0.44003 Eigenvalues --- 0.44056 0.44073 0.50582 0.76230 0.76849 Eigenvalues --- 0.92848 0.94230 1.038691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.90827 0.20610 -0.04946 -0.03324 -0.11339 DIIS coeff's: 0.07750 0.00421 Cosine: 0.878 > 0.500 Length: 0.963 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00674986 RMS(Int)= 0.00001811 Iteration 2 RMS(Cart)= 0.00002728 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000623 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89669 0.00007 0.00031 0.00007 0.00038 2.89707 R2 2.89820 -0.00038 0.00095 -0.00125 -0.00030 2.89791 R3 2.77980 -0.00023 -0.00073 -0.00029 -0.00103 2.77877 R4 2.07609 -0.00001 -0.00012 0.00004 -0.00008 2.07601 R5 2.89130 0.00002 -0.00007 0.00000 -0.00006 2.89123 R6 2.06907 0.00001 0.00000 0.00003 0.00003 2.06910 R7 2.07443 -0.00004 0.00011 -0.00018 -0.00008 2.07435 R8 2.57066 0.00065 0.00147 0.00121 0.00268 2.57334 R9 2.28789 -0.00029 -0.00074 0.00023 -0.00051 2.28738 R10 1.92452 -0.00007 0.00003 -0.00018 -0.00015 1.92436 R11 1.92810 -0.00005 0.00003 -0.00018 -0.00015 1.92795 R12 3.47662 -0.00015 0.00029 -0.00066 -0.00037 3.47625 R13 2.07328 -0.00001 0.00001 -0.00007 -0.00006 2.07322 R14 2.06670 -0.00001 0.00002 -0.00007 -0.00005 2.06665 R15 1.84656 -0.00128 0.00055 -0.00172 -0.00117 1.84539 R16 3.47210 -0.00028 0.00013 -0.00080 -0.00067 3.47143 R17 2.88677 0.00008 0.00049 0.00009 0.00057 2.88734 R18 2.06699 0.00007 0.00009 -0.00000 0.00009 2.06707 R19 2.07093 -0.00001 0.00000 -0.00001 -0.00001 2.07092 R20 2.90022 -0.00034 0.00095 -0.00102 -0.00007 2.90016 R21 2.77001 0.00006 -0.00080 0.00037 -0.00043 2.76958 R22 2.07337 -0.00002 -0.00019 0.00012 -0.00006 2.07330 R23 2.56752 0.00049 0.00144 0.00103 0.00246 2.56998 R24 2.28916 -0.00028 -0.00077 0.00025 -0.00053 2.28863 R25 1.92322 0.00001 0.00004 -0.00007 -0.00003 1.92319 R26 1.92645 0.00002 0.00001 -0.00004 -0.00004 1.92641 R27 1.84670 -0.00128 0.00056 -0.00173 -0.00117 1.84553 A1 1.93340 0.00003 0.00008 -0.00032 -0.00023 1.93318 A2 1.93700 0.00004 0.00017 -0.00008 0.00008 1.93708 A3 1.91097 -0.00007 0.00027 -0.00062 -0.00034 1.91062 A4 1.95873 -0.00010 -0.00022 -0.00025 -0.00049 1.95824 A5 1.85936 0.00008 -0.00056 0.00113 0.00057 1.85994 A6 1.86086 0.00002 0.00026 0.00019 0.00045 1.86131 A7 1.95566 0.00003 0.00021 0.00003 0.00023 1.95590 A8 1.90072 0.00002 0.00003 0.00020 0.00022 1.90094 A9 1.90251 -0.00001 -0.00024 -0.00005 -0.00029 1.90222 A10 1.92752 -0.00003 0.00023 -0.00048 -0.00024 1.92728 A11 1.92314 -0.00002 -0.00011 -0.00007 -0.00018 1.92296 A12 1.85111 0.00002 -0.00013 0.00038 0.00026 1.85137 A13 1.93470 0.00005 0.00004 -0.00072 -0.00068 1.93401 A14 2.21347 0.00012 0.00049 0.00032 0.00082 2.21429 A15 2.13444 -0.00016 -0.00046 0.00056 0.00010 2.13454 A16 1.91590 -0.00001 0.00000 0.00046 0.00046 1.91636 A17 1.91135 -0.00001 0.00029 0.00022 0.00050 1.91185 A18 1.86042 0.00002 0.00008 0.00038 0.00046 1.86088 A19 1.91522 -0.00026 0.00068 -0.00170 -0.00102 1.91421 A20 1.92114 0.00002 0.00001 0.00022 0.00023 1.92137 A21 1.92060 0.00008 -0.00016 0.00017 0.00002 1.92062 A22 1.90456 0.00017 -0.00020 0.00100 0.00080 1.90536 A23 1.91761 0.00005 -0.00044 0.00047 0.00003 1.91765 A24 1.88441 -0.00005 0.00007 -0.00012 -0.00004 1.88437 A25 1.85373 -0.00021 0.00066 -0.00085 -0.00019 1.85354 A26 1.71933 -0.00038 -0.00015 -0.00086 -0.00101 1.71832 A27 1.93019 -0.00036 -0.00006 -0.00074 -0.00080 1.92939 A28 1.90632 0.00005 -0.00063 0.00008 -0.00056 1.90576 A29 1.92703 0.00014 0.00010 0.00028 0.00038 1.92741 A30 1.90754 0.00011 0.00056 -0.00034 0.00023 1.90777 A31 1.91994 0.00012 0.00020 0.00034 0.00055 1.92049 A32 1.87176 -0.00004 -0.00019 0.00041 0.00022 1.87198 A33 1.91934 0.00011 0.00013 0.00007 0.00021 1.91955 A34 1.93800 -0.00007 0.00007 0.00020 0.00025 1.93825 A35 1.90341 -0.00002 0.00034 -0.00039 -0.00003 1.90338 A36 1.96663 -0.00002 -0.00016 -0.00006 -0.00024 1.96639 A37 1.86929 -0.00001 -0.00073 0.00017 -0.00054 1.86875 A38 1.86417 0.00001 0.00034 -0.00001 0.00033 1.86450 A39 1.93456 -0.00009 0.00001 -0.00119 -0.00117 1.93338 A40 2.21218 0.00017 0.00048 0.00040 0.00088 2.21306 A41 2.13610 -0.00008 -0.00045 0.00072 0.00028 2.13637 A42 1.92181 0.00007 0.00045 0.00056 0.00101 1.92282 A43 1.92335 0.00008 0.00040 0.00058 0.00097 1.92432 A44 1.87166 -0.00003 0.00015 0.00036 0.00051 1.87217 A45 1.85505 -0.00022 0.00061 -0.00087 -0.00026 1.85479 D1 3.01289 0.00006 0.00086 0.00145 0.00230 3.01519 D2 0.87526 0.00007 0.00041 0.00189 0.00230 0.87756 D3 -1.13697 0.00005 0.00068 0.00135 0.00203 -1.13494 D4 -1.08224 -0.00002 0.00073 0.00082 0.00156 -1.08068 D5 3.06332 -0.00001 0.00028 0.00126 0.00155 3.06487 D6 1.05109 -0.00003 0.00055 0.00073 0.00128 1.05237 D7 0.96731 -0.00002 0.00132 0.00063 0.00194 0.96926 D8 -1.17032 -0.00001 0.00088 0.00107 0.00194 -1.16837 D9 3.10064 -0.00003 0.00115 0.00053 0.00167 3.10231 D10 -3.08053 0.00021 0.00213 0.00674 0.00888 -3.07165 D11 0.09713 -0.00008 -0.00122 0.00171 0.00049 0.09762 D12 1.02688 0.00021 0.00203 0.00727 0.00931 1.03619 D13 -2.07864 -0.00008 -0.00131 0.00224 0.00092 -2.07772 D14 -1.00353 0.00020 0.00219 0.00650 0.00868 -0.99485 D15 2.17413 -0.00009 -0.00116 0.00147 0.00029 2.17443 D16 3.11418 -0.00003 -0.00052 -0.00141 -0.00192 3.11225 D17 -1.13216 -0.00002 -0.00025 -0.00056 -0.00080 -1.13297 D18 -0.99522 -0.00003 -0.00044 -0.00208 -0.00253 -0.99775 D19 1.04162 -0.00002 -0.00017 -0.00123 -0.00141 1.04022 D20 1.03429 0.00002 -0.00108 -0.00074 -0.00183 1.03246 D21 3.07113 0.00004 -0.00082 0.00011 -0.00071 3.07043 D22 3.11548 -0.00006 -0.00183 -0.00198 -0.00381 3.11167 D23 -1.07142 -0.00000 -0.00165 -0.00167 -0.00332 -1.07474 D24 1.00337 -0.00000 -0.00164 -0.00157 -0.00321 1.00016 D25 -1.04538 -0.00003 -0.00151 -0.00203 -0.00354 -1.04892 D26 1.05090 0.00002 -0.00133 -0.00173 -0.00305 1.04785 D27 3.12569 0.00002 -0.00132 -0.00163 -0.00294 3.12275 D28 0.99396 -0.00005 -0.00158 -0.00189 -0.00347 0.99049 D29 3.09025 0.00001 -0.00139 -0.00158 -0.00298 3.08727 D30 -1.11815 0.00001 -0.00138 -0.00148 -0.00287 -1.12102 D31 -3.10752 -0.00013 -0.00159 -0.00203 -0.00361 -3.11113 D32 -0.00009 0.00015 0.00163 0.00273 0.00435 0.00426 D33 -3.13604 0.00001 0.00099 0.00443 0.00543 -3.13061 D34 1.04079 0.00005 0.00070 0.00458 0.00528 1.04607 D35 -1.02214 -0.00003 0.00100 0.00385 0.00483 -1.01730 D36 2.76772 -0.00001 0.00456 0.00307 0.00762 2.77535 D37 0.66774 0.00005 0.00430 0.00390 0.00820 0.67594 D38 -1.38639 -0.00001 0.00486 0.00319 0.00804 -1.37835 D39 -3.10673 0.00001 0.00110 0.00197 0.00307 -3.10366 D40 0.98776 0.00000 0.00120 0.00185 0.00305 0.99081 D41 -1.06180 0.00005 0.00052 0.00199 0.00251 -1.05929 D42 -1.00748 -0.00009 0.00063 0.00138 0.00202 -1.00546 D43 3.08701 -0.00009 0.00073 0.00127 0.00200 3.08901 D44 1.03744 -0.00005 0.00005 0.00141 0.00147 1.03891 D45 1.04322 -0.00001 0.00087 0.00188 0.00275 1.04597 D46 -1.14547 -0.00001 0.00097 0.00177 0.00273 -1.14275 D47 3.08815 0.00003 0.00029 0.00190 0.00219 3.09035 D48 3.07917 -0.00006 -0.00127 -0.00194 -0.00323 3.07594 D49 -0.09054 0.00001 0.00103 -0.00484 -0.00382 -0.09435 D50 -1.03176 -0.00008 -0.00125 -0.00168 -0.00292 -1.03468 D51 2.08171 -0.00001 0.00105 -0.00458 -0.00351 2.07820 D52 1.01309 -0.00009 -0.00137 -0.00162 -0.00298 1.01010 D53 -2.15662 -0.00002 0.00093 -0.00452 -0.00358 -2.16020 D54 -3.12653 0.00008 0.00032 0.00207 0.00238 -3.12415 D55 1.09544 0.00002 -0.00038 0.00093 0.00054 1.09598 D56 0.99469 0.00000 0.00022 0.00187 0.00210 0.99679 D57 -1.06652 -0.00005 -0.00048 0.00073 0.00026 -1.06627 D58 -1.05320 0.00002 0.00098 0.00170 0.00268 -1.05051 D59 -3.11441 -0.00004 0.00028 0.00056 0.00084 -3.11357 D60 3.11255 0.00002 0.00109 -0.00181 -0.00073 3.11182 D61 -0.00237 -0.00005 -0.00114 0.00094 -0.00018 -0.00255 Item Value Threshold Converged? Maximum Force 0.001284 0.002500 YES RMS Force 0.000203 0.001667 YES Maximum Displacement 0.027945 0.010000 NO RMS Displacement 0.006751 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533063 0.000000 3 C 1.533506 2.523640 0.000000 4 N 1.470463 2.475335 2.493561 0.000000 5 C 2.540340 1.529975 3.889807 3.000492 0.000000 6 O 2.385342 3.724695 1.361751 2.885772 4.916468 7 O 2.458495 2.843883 1.210430 3.463740 4.360605 8 S 4.167220 2.760440 5.276550 4.671579 1.839550 9 C 5.320262 4.183461 6.655303 5.547261 2.784232 10 C 6.666018 5.417202 7.932687 6.832388 4.148240 11 C 7.752225 6.650429 9.120704 7.779967 5.244850 12 N 7.234668 5.841338 8.343975 7.645352 4.779676 13 O 8.926609 7.753260 10.249461 8.925890 6.422484 14 O 7.808506 6.880033 9.252224 7.779724 5.382958 15 H 1.098579 2.163311 2.125844 2.072341 2.746208 16 H 2.153479 1.094922 2.672761 3.409411 2.170003 17 H 2.156474 1.097699 2.792934 2.718699 2.168954 18 H 2.052725 3.361424 2.682121 1.018328 3.911819 19 H 2.051023 2.716521 2.697427 1.020225 3.393615 20 H 2.801844 2.167350 4.168605 3.402374 1.097103 21 H 2.766053 2.164203 4.220917 2.644660 1.093622 22 H 3.220183 4.403666 1.884140 3.759029 5.714255 23 H 5.136979 4.226042 6.575113 5.089812 2.744314 24 H 5.584189 4.545670 6.919402 5.955588 3.138568 25 H 6.709421 5.454195 7.929973 6.731154 4.312675 26 H 8.161752 6.750143 9.249416 8.516061 5.719897 27 H 7.454730 6.109438 8.570027 7.975620 5.011162 28 H 9.600984 8.502043 10.973276 9.543725 7.109605 6 7 8 9 10 6 O 0.000000 7 O 2.254123 0.000000 8 S 6.471986 5.404457 0.000000 9 C 7.697064 6.993746 1.836999 0.000000 10 C 9.042723 8.145621 2.771140 1.527917 0.000000 11 C 10.134259 9.454456 4.155929 2.508472 1.534697 12 N 9.545461 8.378962 3.088087 2.468078 1.465596 13 O 11.311258 10.501567 5.153310 3.710817 2.384415 14 O 10.151473 9.721052 4.646481 2.823255 2.459420 15 H 2.588540 3.134378 4.469631 5.391705 6.844276 16 H 3.932961 2.684166 2.947787 4.510979 5.698474 17 H 4.054775 2.826193 2.914720 4.484512 5.503898 18 H 2.555752 3.783122 5.645192 6.439393 7.761904 19 H 3.200494 3.413877 4.818610 5.827270 6.967234 20 H 5.039621 4.763810 2.431653 2.930675 4.430098 21 H 5.097570 4.835368 2.438793 2.924337 4.217935 22 H 0.976537 2.282593 7.158176 8.494530 9.800832 23 H 7.501287 7.062919 2.427385 1.093848 2.153184 24 H 7.898853 7.306903 2.445630 1.095883 2.163988 25 H 9.059525 8.095830 2.948400 2.152406 1.097144 26 H 10.469963 9.238187 4.000401 3.356318 2.052381 27 H 9.735902 8.638312 3.452312 2.702894 2.054669 28 H 11.982078 11.291398 5.968143 4.388351 3.220351 11 12 13 14 15 11 C 0.000000 12 N 2.497358 0.000000 13 O 1.359975 2.890506 0.000000 14 O 1.211091 3.467602 2.254240 0.000000 15 H 7.810758 7.417858 9.062728 7.720889 0.000000 16 H 6.996340 5.863551 8.078490 7.267097 2.527195 17 H 6.824598 5.907191 7.803785 7.204396 3.064325 18 H 8.635325 8.606231 9.808073 8.545843 2.351383 19 H 7.989604 7.762501 9.039863 8.114940 2.927907 20 H 5.344804 5.027368 6.618401 5.280988 2.556656 21 H 5.148679 5.130123 6.314726 5.214146 3.048094 22 H 10.952669 10.222037 12.101950 11.021382 3.482831 23 H 2.716283 3.404991 3.958584 2.760410 5.204523 24 H 2.747084 2.768757 4.021403 2.742807 5.447052 25 H 2.132514 2.069474 2.601947 3.136736 7.047237 26 H 2.692014 1.017708 2.568985 3.793352 8.392113 27 H 2.723698 1.019412 3.229911 3.440927 7.498788 28 H 1.883507 3.765684 0.976613 2.284229 9.670801 16 17 18 19 20 16 H 0.000000 17 H 1.751976 0.000000 18 H 4.180869 3.655470 0.000000 19 H 3.676171 2.531978 1.634682 0.000000 20 H 2.509462 3.076749 4.143079 4.040250 0.000000 21 H 3.073483 2.531939 3.545642 2.982322 1.771956 22 H 4.471624 4.612018 3.435102 3.911454 5.877970 23 H 4.784180 4.523155 5.925740 5.385515 2.915290 24 H 4.718916 5.056775 6.774796 6.388498 2.890874 25 H 5.849783 5.332140 7.685632 6.711222 4.828883 26 H 6.785904 6.722717 9.488808 8.568056 6.019703 27 H 6.021193 6.336386 8.897993 8.206891 5.044611 28 H 8.854103 8.608911 10.382351 9.704817 7.217116 21 22 23 24 25 21 H 0.000000 22 H 5.953622 0.000000 23 H 2.476693 8.356052 0.000000 24 H 3.445461 8.709352 1.763145 0.000000 25 H 4.225861 9.791373 2.471384 3.063118 0.000000 26 H 6.000630 11.131090 4.179627 3.694334 2.360609 27 H 5.467895 10.421822 3.701351 2.580671 2.930615 28 H 6.943819 12.804240 4.512790 4.563744 3.495312 26 27 28 26 H 0.000000 27 H 1.640376 0.000000 28 H 3.449753 3.946294 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306460 0.523566 -0.183229 2 6 0 -2.119686 -0.428901 0.002937 3 6 0 -4.634374 -0.237677 -0.089450 4 7 0 -3.238677 1.641843 0.769203 5 6 0 -0.780702 0.262936 -0.260325 6 8 0 -5.685579 0.590321 -0.341945 7 8 0 -4.784032 -1.404516 0.195556 8 16 0 0.596283 -0.921619 0.030690 9 6 0 2.001636 0.201073 -0.342286 10 6 0 3.288559 -0.320755 0.294939 11 6 0 4.441972 0.653922 0.021192 12 7 0 3.582953 -1.684498 -0.153959 13 8 0 5.576811 0.247334 0.650763 14 8 0 4.405592 1.643380 -0.676226 15 1 0 -3.268242 0.964010 -1.188925 16 1 0 -2.244632 -1.286658 -0.666014 17 1 0 -2.142823 -0.833216 1.023201 18 1 0 -4.018877 2.276994 0.611525 19 1 0 -3.339193 1.286613 1.720290 20 1 0 -0.737463 0.617813 -1.297545 21 1 0 -0.670851 1.129593 0.397587 22 1 0 -6.490864 0.047931 -0.237287 23 1 0 1.780728 1.197064 0.052306 24 1 0 2.133301 0.302384 -1.425503 25 1 0 3.156605 -0.366102 1.383174 26 1 0 4.432832 -2.024542 0.290795 27 1 0 3.742082 -1.698018 -1.160784 28 1 0 6.268939 0.893491 0.411573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9159944 0.1620068 0.1532469 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.5616151907 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76626178 A.U. after 9 cycles Convg = 0.9308D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000731254 RMS 0.000121638 Step number 8 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.38D-01 RLast= 2.93D-02 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00230 0.00231 0.00274 0.00324 0.00483 Eigenvalues --- 0.00719 0.00733 0.01035 0.01388 0.02315 Eigenvalues --- 0.03441 0.03718 0.03979 0.03997 0.04194 Eigenvalues --- 0.04340 0.04452 0.04534 0.04727 0.04832 Eigenvalues --- 0.04928 0.05225 0.05428 0.05703 0.05779 Eigenvalues --- 0.06753 0.06799 0.08194 0.11025 0.11161 Eigenvalues --- 0.12126 0.13653 0.13948 0.15842 0.15997 Eigenvalues --- 0.16002 0.16007 0.16074 0.16634 0.17473 Eigenvalues --- 0.17653 0.18905 0.19431 0.21490 0.21617 Eigenvalues --- 0.22116 0.22532 0.24997 0.25021 0.25370 Eigenvalues --- 0.25625 0.25876 0.27215 0.27731 0.28095 Eigenvalues --- 0.29507 0.34213 0.34223 0.34334 0.34432 Eigenvalues --- 0.34485 0.34503 0.34512 0.34584 0.35436 Eigenvalues --- 0.35540 0.36678 0.37798 0.43729 0.43995 Eigenvalues --- 0.44044 0.44084 0.46928 0.67641 0.76836 Eigenvalues --- 0.92837 0.94231 1.033451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.95357 0.18133 -0.13918 -0.03353 0.05761 DIIS coeff's: -0.02245 -0.00625 0.00889 Cosine: 0.962 > 0.500 Length: 1.035 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00640191 RMS(Int)= 0.00001716 Iteration 2 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89707 0.00002 0.00006 0.00028 0.00034 2.89741 R2 2.89791 -0.00040 0.00000 -0.00098 -0.00097 2.89693 R3 2.77877 0.00011 -0.00049 0.00028 -0.00021 2.77856 R4 2.07601 -0.00002 -0.00007 -0.00004 -0.00011 2.07591 R5 2.89123 0.00008 -0.00004 0.00026 0.00023 2.89146 R6 2.06910 0.00000 0.00002 -0.00000 0.00002 2.06912 R7 2.07435 -0.00002 -0.00000 -0.00006 -0.00007 2.07428 R8 2.57334 -0.00027 0.00032 0.00082 0.00114 2.57447 R9 2.28738 -0.00011 -0.00040 0.00012 -0.00029 2.28710 R10 1.92436 -0.00001 -0.00002 -0.00006 -0.00008 1.92428 R11 1.92795 -0.00001 -0.00002 -0.00006 -0.00009 1.92786 R12 3.47625 -0.00008 -0.00006 -0.00036 -0.00041 3.47583 R13 2.07322 0.00001 -0.00006 0.00007 0.00001 2.07323 R14 2.06665 0.00002 -0.00002 0.00003 0.00002 2.06666 R15 1.84539 -0.00072 -0.00064 -0.00061 -0.00125 1.84414 R16 3.47143 -0.00013 -0.00002 -0.00065 -0.00067 3.47075 R17 2.88734 -0.00006 -0.00039 0.00074 0.00035 2.88770 R18 2.06707 0.00005 -0.00009 0.00027 0.00018 2.06725 R19 2.07092 -0.00000 0.00002 -0.00004 -0.00002 2.07090 R20 2.90016 -0.00032 0.00016 -0.00087 -0.00071 2.89945 R21 2.76958 0.00006 -0.00063 0.00056 -0.00007 2.76950 R22 2.07330 -0.00001 -0.00005 -0.00002 -0.00007 2.07323 R23 2.56998 -0.00032 0.00030 0.00068 0.00099 2.57097 R24 2.28863 -0.00009 -0.00039 0.00009 -0.00030 2.28833 R25 1.92319 -0.00002 -0.00006 0.00002 -0.00004 1.92315 R26 1.92641 -0.00001 -0.00005 0.00001 -0.00004 1.92637 R27 1.84553 -0.00073 -0.00064 -0.00061 -0.00125 1.84428 A1 1.93318 0.00004 -0.00021 0.00043 0.00022 1.93340 A2 1.93708 -0.00001 0.00002 0.00000 0.00003 1.93710 A3 1.91062 -0.00001 0.00011 -0.00029 -0.00017 1.91045 A4 1.95824 -0.00002 0.00003 -0.00033 -0.00030 1.95794 A5 1.85994 -0.00000 -0.00017 0.00027 0.00010 1.86003 A6 1.86131 0.00000 0.00023 -0.00011 0.00012 1.86143 A7 1.95590 0.00000 0.00003 0.00020 0.00023 1.95612 A8 1.90094 -0.00001 -0.00010 0.00008 -0.00002 1.90092 A9 1.90222 0.00002 -0.00003 0.00009 0.00005 1.90227 A10 1.92728 -0.00000 0.00006 -0.00031 -0.00026 1.92703 A11 1.92296 -0.00002 -0.00005 -0.00008 -0.00013 1.92283 A12 1.85137 0.00000 0.00010 0.00002 0.00013 1.85149 A13 1.93401 0.00009 -0.00030 0.00021 -0.00008 1.93394 A14 2.21429 0.00010 0.00047 0.00000 0.00047 2.21476 A15 2.13454 -0.00020 -0.00021 -0.00032 -0.00052 2.13402 A16 1.91636 -0.00003 0.00004 0.00011 0.00015 1.91651 A17 1.91185 -0.00000 0.00017 0.00016 0.00032 1.91217 A18 1.86088 0.00002 0.00016 0.00019 0.00035 1.86123 A19 1.91421 -0.00004 0.00009 -0.00061 -0.00052 1.91368 A20 1.92137 -0.00003 -0.00003 -0.00000 -0.00003 1.92134 A21 1.92062 0.00003 0.00007 -0.00003 0.00004 1.92067 A22 1.90536 0.00005 -0.00011 0.00085 0.00074 1.90610 A23 1.91765 -0.00000 -0.00017 0.00012 -0.00005 1.91759 A24 1.88437 -0.00001 0.00014 -0.00030 -0.00016 1.88421 A25 1.85354 -0.00021 -0.00010 -0.00045 -0.00055 1.85299 A26 1.71832 -0.00005 0.00055 -0.00117 -0.00061 1.71771 A27 1.92939 -0.00017 -0.00000 -0.00092 -0.00092 1.92847 A28 1.90576 0.00007 0.00040 -0.00066 -0.00026 1.90550 A29 1.92741 0.00007 -0.00036 0.00094 0.00058 1.92799 A30 1.90777 0.00000 0.00011 -0.00017 -0.00006 1.90771 A31 1.92049 0.00005 -0.00035 0.00088 0.00052 1.92102 A32 1.87198 -0.00001 0.00022 -0.00007 0.00015 1.87213 A33 1.91955 0.00007 -0.00012 0.00073 0.00062 1.92016 A34 1.93825 -0.00006 -0.00041 0.00032 -0.00009 1.93816 A35 1.90338 -0.00002 -0.00008 -0.00010 -0.00017 1.90320 A36 1.96639 -0.00000 0.00014 -0.00035 -0.00021 1.96618 A37 1.86875 0.00003 0.00023 -0.00007 0.00016 1.86891 A38 1.86450 -0.00002 0.00026 -0.00059 -0.00032 1.86418 A39 1.93338 0.00010 -0.00024 0.00009 -0.00014 1.93324 A40 2.21306 0.00011 0.00053 0.00005 0.00059 2.21365 A41 2.13637 -0.00021 -0.00029 -0.00011 -0.00040 2.13598 A42 1.92282 -0.00005 -0.00007 0.00043 0.00036 1.92318 A43 1.92432 0.00001 -0.00005 0.00059 0.00055 1.92487 A44 1.87217 0.00002 0.00018 0.00017 0.00035 1.87252 A45 1.85479 -0.00019 -0.00007 -0.00043 -0.00050 1.85429 D1 3.01519 0.00000 0.00004 0.00036 0.00040 3.01559 D2 0.87756 0.00001 0.00002 0.00057 0.00058 0.87815 D3 -1.13494 0.00000 -0.00003 0.00045 0.00042 -1.13452 D4 -1.08068 -0.00000 -0.00006 0.00025 0.00020 -1.08048 D5 3.06487 0.00000 -0.00008 0.00046 0.00039 3.06526 D6 1.05237 -0.00000 -0.00013 0.00035 0.00022 1.05259 D7 0.96926 -0.00001 0.00031 -0.00006 0.00025 0.96951 D8 -1.16837 -0.00000 0.00028 0.00015 0.00044 -1.16794 D9 3.10231 -0.00001 0.00023 0.00004 0.00027 3.10258 D10 -3.07165 -0.00003 0.00026 0.00246 0.00272 -3.06893 D11 0.09762 0.00012 0.00071 0.00665 0.00736 0.10498 D12 1.03619 -0.00003 0.00037 0.00237 0.00274 1.03893 D13 -2.07772 0.00012 0.00081 0.00656 0.00737 -2.07035 D14 -0.99485 -0.00002 0.00018 0.00252 0.00270 -0.99215 D15 2.17443 0.00013 0.00062 0.00671 0.00733 2.18176 D16 3.11225 -0.00002 -0.00058 -0.00060 -0.00118 3.11108 D17 -1.13297 -0.00001 -0.00026 -0.00021 -0.00047 -1.13344 D18 -0.99775 0.00001 -0.00081 -0.00028 -0.00108 -0.99883 D19 1.04022 0.00002 -0.00049 0.00012 -0.00038 1.03984 D20 1.03246 -0.00000 -0.00086 -0.00019 -0.00105 1.03141 D21 3.07043 0.00000 -0.00055 0.00020 -0.00035 3.07008 D22 3.11167 -0.00000 0.00088 -0.00252 -0.00164 3.11003 D23 -1.07474 0.00002 0.00078 -0.00186 -0.00108 -1.07582 D24 1.00016 0.00001 0.00098 -0.00225 -0.00127 0.99889 D25 -1.04892 -0.00001 0.00080 -0.00250 -0.00170 -1.05062 D26 1.04785 0.00001 0.00071 -0.00185 -0.00114 1.04672 D27 3.12275 -0.00000 0.00091 -0.00224 -0.00133 3.12143 D28 0.99049 -0.00002 0.00094 -0.00271 -0.00178 0.98872 D29 3.08727 0.00001 0.00084 -0.00205 -0.00121 3.08605 D30 -1.12102 -0.00001 0.00104 -0.00244 -0.00140 -1.12242 D31 -3.11113 0.00009 0.00030 0.00243 0.00273 -3.10840 D32 0.00426 -0.00005 -0.00011 -0.00153 -0.00163 0.00262 D33 -3.13061 -0.00002 -0.00330 0.00220 -0.00110 -3.13172 D34 1.04607 -0.00000 -0.00325 0.00205 -0.00120 1.04487 D35 -1.01730 -0.00002 -0.00326 0.00184 -0.00142 -1.01872 D36 2.77535 -0.00005 -0.00117 -0.00292 -0.00408 2.77126 D37 0.67594 0.00001 -0.00156 -0.00172 -0.00328 0.67267 D38 -1.37835 -0.00006 -0.00186 -0.00179 -0.00365 -1.38200 D39 -3.10366 -0.00005 -0.00555 -0.00174 -0.00728 -3.11094 D40 0.99081 -0.00005 -0.00534 -0.00205 -0.00739 0.98341 D41 -1.05929 0.00002 -0.00538 -0.00146 -0.00684 -1.06613 D42 -1.00546 -0.00007 -0.00498 -0.00323 -0.00821 -1.01367 D43 3.08901 -0.00007 -0.00477 -0.00355 -0.00832 3.08069 D44 1.03891 -0.00000 -0.00482 -0.00295 -0.00777 1.03115 D45 1.04597 -0.00005 -0.00485 -0.00290 -0.00775 1.03822 D46 -1.14275 -0.00005 -0.00464 -0.00322 -0.00787 -1.15061 D47 3.09035 0.00002 -0.00469 -0.00262 -0.00731 3.08303 D48 3.07594 -0.00006 -0.00076 -0.00441 -0.00517 3.07078 D49 -0.09435 0.00002 0.00025 -0.00341 -0.00316 -0.09752 D50 -1.03468 -0.00009 -0.00128 -0.00369 -0.00497 -1.03966 D51 2.07820 -0.00001 -0.00028 -0.00269 -0.00297 2.07523 D52 1.01010 -0.00010 -0.00074 -0.00465 -0.00539 1.00472 D53 -2.16020 -0.00002 0.00027 -0.00365 -0.00338 -2.16358 D54 -3.12415 0.00003 0.00039 0.00091 0.00131 -3.12284 D55 1.09598 0.00003 0.00024 0.00007 0.00031 1.09630 D56 0.99679 -0.00001 0.00075 -0.00003 0.00072 0.99751 D57 -1.06627 -0.00001 0.00060 -0.00088 -0.00027 -1.06654 D58 -1.05051 -0.00003 0.00024 0.00061 0.00085 -1.04966 D59 -3.11357 -0.00003 0.00009 -0.00023 -0.00014 -3.11371 D60 3.11182 0.00003 0.00044 0.00002 0.00046 3.11228 D61 -0.00255 -0.00005 -0.00053 -0.00093 -0.00146 -0.00401 Item Value Threshold Converged? Maximum Force 0.000731 0.002500 YES RMS Force 0.000122 0.001667 YES Maximum Displacement 0.029913 0.010000 NO RMS Displacement 0.006404 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533242 0.000000 3 C 1.532991 2.523558 0.000000 4 N 1.470353 2.475415 2.492792 0.000000 5 C 2.540782 1.530095 3.889846 3.000823 0.000000 6 O 2.385325 3.725058 1.362353 2.886575 4.916753 7 O 2.458177 2.844561 1.210279 3.460614 4.361577 8 S 4.166999 2.759845 5.275941 4.670763 1.839331 9 C 5.319565 4.182304 6.654129 5.546647 2.783061 10 C 6.663809 5.414974 7.930220 6.828822 4.146028 11 C 7.752911 6.650229 9.120643 7.781617 5.244761 12 N 7.229765 5.835047 8.337903 7.638383 4.775366 13 O 8.924924 7.751459 10.247324 8.923098 6.420840 14 O 7.813744 6.883110 9.256140 7.788845 5.386275 15 H 1.098523 2.163299 2.125430 2.072292 2.746626 16 H 2.153625 1.094931 2.673107 3.409461 2.169931 17 H 2.156643 1.097663 2.792824 2.718949 2.168938 18 H 2.052703 3.361541 2.681947 1.018288 3.911827 19 H 2.051115 2.717024 2.696764 1.020179 3.394246 20 H 2.802781 2.167437 4.169061 3.403430 1.097107 21 H 2.765998 2.164345 4.220477 2.644611 1.093632 22 H 3.219204 4.403222 1.883814 3.757782 5.713830 23 H 5.134345 4.223702 6.572238 5.087821 2.741303 24 H 5.586398 4.546336 6.920662 5.958578 3.139901 25 H 6.705878 5.452708 7.927313 6.724146 4.309819 26 H 8.156027 6.743460 9.242498 8.507719 5.715275 27 H 7.451166 6.102764 8.564222 7.971717 5.007774 28 H 9.600310 8.500678 10.971920 9.543273 7.108388 6 7 8 9 10 6 O 0.000000 7 O 2.254208 0.000000 8 S 6.471791 5.404837 0.000000 9 C 7.696163 6.993604 1.836642 0.000000 10 C 9.040579 8.144044 2.770110 1.528103 0.000000 11 C 10.134851 9.454703 4.155268 2.508857 1.534321 12 N 9.540478 8.373049 3.082021 2.468127 1.465558 13 O 11.309571 10.499901 5.152377 3.711338 2.384398 14 O 10.156476 9.724723 4.647045 2.824503 2.459295 15 H 2.587239 3.136009 4.470038 5.391229 6.843052 16 H 3.932954 2.687763 2.947771 4.509630 5.697399 17 H 4.055972 2.824533 2.912987 4.483109 5.500429 18 H 2.557050 3.780586 5.644297 6.438397 7.758041 19 H 3.202061 3.409082 4.817653 5.826847 6.963188 20 H 5.039792 4.766274 2.432036 2.929391 4.429005 21 H 5.097681 4.834733 2.438560 2.923810 4.214826 22 H 0.975877 2.281907 7.157250 8.492935 9.797931 23 H 7.498480 7.060929 2.426927 1.093943 2.153377 24 H 7.900495 7.309353 2.445747 1.095871 2.164524 25 H 9.056393 8.094834 2.950655 2.152413 1.097105 26 H 10.464083 9.231257 3.994944 3.356532 2.052576 27 H 9.731905 8.631864 3.444217 2.703460 2.054993 28 H 11.981412 11.290213 5.966699 4.388234 3.219472 11 12 13 14 15 11 C 0.000000 12 N 2.496834 0.000000 13 O 1.360498 2.892583 0.000000 14 O 1.210934 3.466242 2.254327 0.000000 15 H 7.811426 7.416374 9.061983 7.724993 0.000000 16 H 6.995180 5.859151 8.077471 7.266807 2.526994 17 H 6.824409 5.896623 7.800864 7.208700 3.064317 18 H 8.636649 8.599790 9.804877 8.554832 2.351076 19 H 7.991597 7.753004 9.036546 8.125215 2.927943 20 H 5.344134 5.027496 6.617634 5.281917 2.557742 21 H 5.150147 5.124551 6.312561 5.221962 3.047749 22 H 10.952299 10.215953 12.099334 11.025258 3.481670 23 H 2.720693 3.404899 3.960455 2.769479 5.201089 24 H 2.744524 2.772885 4.021533 2.737819 5.449884 25 H 2.132277 2.069170 2.599554 3.137537 7.044046 26 H 2.692101 1.017690 2.571833 3.792454 8.389976 27 H 2.723745 1.019392 3.233958 3.439441 7.499277 28 H 1.883145 3.766410 0.975952 2.283634 9.670569 16 17 18 19 20 16 H 0.000000 17 H 1.752037 0.000000 18 H 4.180999 3.655971 0.000000 19 H 3.676721 2.532758 1.634828 0.000000 20 H 2.508918 3.076705 4.143740 4.041411 0.000000 21 H 3.073471 2.532486 3.545016 2.982865 1.771864 22 H 4.471567 4.611776 3.434386 3.910318 5.877926 23 H 4.781399 4.521957 5.922935 5.384671 2.910712 24 H 4.718409 5.056705 6.777659 6.391232 2.892572 25 H 5.851268 5.330194 7.677741 6.704202 4.826470 26 H 6.781550 6.711512 9.480889 8.556910 6.019515 27 H 6.014495 6.325032 8.895140 8.200056 5.046320 28 H 8.852424 8.607059 10.381592 9.704302 7.216021 21 22 23 24 25 21 H 0.000000 22 H 5.952619 0.000000 23 H 2.474685 8.352503 0.000000 24 H 3.448059 8.710398 1.763309 0.000000 25 H 4.219687 9.787819 2.468487 3.063246 0.000000 26 H 5.994295 11.124002 4.179747 3.697982 2.360233 27 H 5.465090 10.416381 3.703707 2.585991 2.930608 28 H 6.943333 12.802552 4.515500 4.562095 3.492727 26 27 28 26 H 0.000000 27 H 1.640559 0.000000 28 H 3.451221 3.948921 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306317 0.524512 -0.181102 2 6 0 -2.118869 -0.428648 -0.001430 3 6 0 -4.633562 -0.237334 -0.091242 4 7 0 -3.238639 1.636785 0.778171 5 6 0 -0.780048 0.265277 -0.260692 6 8 0 -5.685290 0.591638 -0.341595 7 8 0 -4.783869 -1.403990 0.193534 8 16 0 0.596667 -0.920479 0.025274 9 6 0 2.001113 0.204181 -0.343408 10 6 0 3.286753 -0.317772 0.296744 11 6 0 4.442966 0.651843 0.018967 12 7 0 3.577619 -1.684475 -0.145273 13 8 0 5.574898 0.248088 0.656672 14 8 0 4.411462 1.636337 -0.685406 15 1 0 -3.268662 0.971079 -1.184054 16 1 0 -2.243556 -1.282074 -0.675961 17 1 0 -2.141405 -0.839525 1.016183 18 1 0 -4.018514 2.273181 0.624208 19 1 0 -3.338955 1.275965 1.727124 20 1 0 -0.736806 0.625795 -1.295970 21 1 0 -0.670764 1.128526 0.401794 22 1 0 -6.489741 0.049169 -0.237081 23 1 0 1.778129 1.199280 0.052533 24 1 0 2.135251 0.307482 -1.426122 25 1 0 3.154140 -0.357757 1.385070 26 1 0 4.425818 -2.025277 0.302059 27 1 0 3.737217 -1.703951 -1.151906 28 1 0 6.268482 0.890679 0.414801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9173702 0.1620061 0.1533011 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.6577014321 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76626775 A.U. after 9 cycles Convg = 0.8010D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000599429 RMS 0.000090186 Step number 9 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 3.03D-02 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00230 0.00234 0.00265 0.00308 0.00494 Eigenvalues --- 0.00613 0.00732 0.00771 0.01388 0.02538 Eigenvalues --- 0.03449 0.03954 0.03972 0.04004 0.04202 Eigenvalues --- 0.04348 0.04463 0.04654 0.04729 0.04823 Eigenvalues --- 0.04942 0.05328 0.05406 0.05704 0.05827 Eigenvalues --- 0.06763 0.06833 0.08199 0.11016 0.11149 Eigenvalues --- 0.12130 0.13652 0.13952 0.15885 0.15996 Eigenvalues --- 0.16001 0.16004 0.16088 0.16441 0.17380 Eigenvalues --- 0.17644 0.18820 0.19406 0.21334 0.21962 Eigenvalues --- 0.22127 0.23185 0.24998 0.25024 0.25464 Eigenvalues --- 0.25629 0.26495 0.27481 0.27984 0.28568 Eigenvalues --- 0.29003 0.33902 0.34214 0.34248 0.34343 Eigenvalues --- 0.34447 0.34505 0.34522 0.34583 0.34631 Eigenvalues --- 0.35685 0.36658 0.37863 0.43955 0.43996 Eigenvalues --- 0.44052 0.44103 0.53802 0.70769 0.76837 Eigenvalues --- 0.92831 0.94231 1.028961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.10063 0.07926 -0.14793 -0.08074 0.01669 DIIS coeff's: 0.03659 0.00449 -0.01288 0.00390 Cosine: 0.981 > 0.500 Length: 0.911 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00521575 RMS(Int)= 0.00000939 Iteration 2 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89741 -0.00007 0.00005 -0.00004 0.00001 2.89741 R2 2.89693 -0.00020 -0.00066 -0.00050 -0.00116 2.89578 R3 2.77856 0.00014 -0.00009 0.00033 0.00025 2.77881 R4 2.07591 0.00001 -0.00002 -0.00001 -0.00003 2.07588 R5 2.89146 0.00004 0.00006 0.00021 0.00027 2.89173 R6 2.06912 0.00001 0.00001 0.00002 0.00004 2.06916 R7 2.07428 -0.00001 -0.00006 -0.00000 -0.00006 2.07422 R8 2.57447 -0.00058 -0.00041 0.00033 -0.00008 2.57439 R9 2.28710 0.00010 -0.00004 0.00008 0.00004 2.28713 R10 1.92428 0.00001 -0.00004 0.00002 -0.00001 1.92427 R11 1.92786 0.00001 -0.00004 0.00002 -0.00002 1.92784 R12 3.47583 0.00002 -0.00026 0.00004 -0.00022 3.47561 R13 2.07323 0.00001 -0.00003 0.00006 0.00004 2.07327 R14 2.06666 0.00002 -0.00001 0.00006 0.00005 2.06672 R15 1.84414 -0.00012 -0.00095 -0.00001 -0.00097 1.84317 R16 3.47075 0.00005 -0.00035 0.00010 -0.00025 3.47050 R17 2.88770 -0.00012 -0.00014 0.00006 -0.00008 2.88762 R18 2.06725 0.00001 0.00001 0.00012 0.00013 2.06738 R19 2.07090 -0.00002 -0.00002 -0.00007 -0.00009 2.07081 R20 2.89945 -0.00024 -0.00057 -0.00055 -0.00112 2.89833 R21 2.76950 0.00010 0.00006 0.00023 0.00029 2.76979 R22 2.07323 -0.00001 -0.00000 -0.00007 -0.00007 2.07316 R23 2.57097 -0.00060 -0.00044 0.00025 -0.00019 2.57078 R24 2.28833 0.00010 -0.00003 0.00005 0.00002 2.28836 R25 1.92315 -0.00002 -0.00001 -0.00002 -0.00004 1.92312 R26 1.92637 -0.00001 0.00000 -0.00003 -0.00003 1.92634 R27 1.84428 -0.00012 -0.00096 -0.00001 -0.00097 1.84331 A1 1.93340 0.00003 0.00003 0.00023 0.00026 1.93366 A2 1.93710 0.00001 -0.00009 -0.00006 -0.00015 1.93695 A3 1.91045 -0.00001 -0.00017 0.00015 -0.00001 1.91043 A4 1.95794 -0.00006 -0.00010 -0.00067 -0.00077 1.95717 A5 1.86003 0.00004 0.00032 0.00044 0.00076 1.86080 A6 1.86143 -0.00000 0.00003 -0.00007 -0.00004 1.86138 A7 1.95612 -0.00003 0.00005 0.00005 0.00010 1.95622 A8 1.90092 -0.00000 0.00001 -0.00012 -0.00011 1.90081 A9 1.90227 0.00002 0.00003 0.00011 0.00014 1.90241 A10 1.92703 0.00001 -0.00010 -0.00009 -0.00020 1.92683 A11 1.92283 0.00001 -0.00009 0.00011 0.00002 1.92285 A12 1.85149 -0.00001 0.00011 -0.00007 0.00004 1.85154 A13 1.93394 0.00009 0.00013 0.00028 0.00042 1.93436 A14 2.21476 0.00003 0.00012 0.00007 0.00019 2.21496 A15 2.13402 -0.00012 -0.00024 -0.00036 -0.00059 2.13343 A16 1.91651 -0.00002 -0.00002 -0.00003 -0.00004 1.91647 A17 1.91217 -0.00003 -0.00002 -0.00003 -0.00005 1.91212 A18 1.86123 0.00001 0.00011 0.00002 0.00014 1.86137 A19 1.91368 0.00008 -0.00040 0.00038 -0.00002 1.91367 A20 1.92134 -0.00003 -0.00002 -0.00017 -0.00019 1.92115 A21 1.92067 -0.00002 0.00008 -0.00013 -0.00005 1.92061 A22 1.90610 -0.00002 0.00043 -0.00003 0.00040 1.90650 A23 1.91759 -0.00002 -0.00005 0.00006 0.00001 1.91760 A24 1.88421 0.00001 -0.00004 -0.00012 -0.00016 1.88405 A25 1.85299 -0.00013 -0.00042 -0.00022 -0.00064 1.85234 A26 1.71771 0.00015 -0.00007 0.00026 0.00018 1.71789 A27 1.92847 -0.00002 -0.00049 -0.00003 -0.00052 1.92795 A28 1.90550 0.00003 0.00007 -0.00009 -0.00002 1.90549 A29 1.92799 0.00004 0.00018 0.00054 0.00072 1.92871 A30 1.90771 -0.00002 0.00003 -0.00027 -0.00024 1.90747 A31 1.92102 -0.00003 0.00006 0.00001 0.00007 1.92108 A32 1.87213 0.00000 0.00018 -0.00018 0.00000 1.87213 A33 1.92016 0.00003 0.00030 0.00026 0.00055 1.92071 A34 1.93816 -0.00004 -0.00035 -0.00004 -0.00039 1.93777 A35 1.90320 -0.00001 -0.00021 0.00004 -0.00017 1.90303 A36 1.96618 -0.00000 0.00006 -0.00037 -0.00031 1.96587 A37 1.86891 0.00003 0.00033 0.00030 0.00063 1.86953 A38 1.86418 -0.00000 -0.00013 -0.00017 -0.00030 1.86388 A39 1.93324 0.00010 0.00003 0.00030 0.00034 1.93358 A40 2.21365 0.00003 0.00018 0.00002 0.00021 2.21386 A41 2.13598 -0.00013 -0.00021 -0.00036 -0.00057 2.13541 A42 1.92318 -0.00007 0.00002 -0.00024 -0.00022 1.92296 A43 1.92487 -0.00003 0.00005 -0.00002 0.00004 1.92490 A44 1.87252 0.00003 0.00012 0.00006 0.00019 1.87271 A45 1.85429 -0.00011 -0.00041 -0.00010 -0.00051 1.85378 D1 3.01559 0.00003 0.00044 -0.00032 0.00011 3.01570 D2 0.87815 0.00003 0.00053 -0.00016 0.00037 0.87852 D3 -1.13452 0.00004 0.00037 -0.00007 0.00030 -1.13422 D4 -1.08048 -0.00002 0.00025 -0.00106 -0.00081 -1.08130 D5 3.06526 -0.00002 0.00034 -0.00090 -0.00055 3.06470 D6 1.05259 -0.00002 0.00019 -0.00081 -0.00062 1.05196 D7 0.96951 -0.00002 0.00013 -0.00109 -0.00096 0.96854 D8 -1.16794 -0.00002 0.00022 -0.00093 -0.00071 -1.16864 D9 3.10258 -0.00002 0.00006 -0.00084 -0.00078 3.10180 D10 -3.06893 0.00006 0.00165 0.00491 0.00656 -3.06237 D11 0.10498 0.00002 0.00075 0.00524 0.00599 0.11097 D12 1.03893 0.00007 0.00183 0.00531 0.00714 1.04607 D13 -2.07035 0.00003 0.00093 0.00564 0.00656 -2.06378 D14 -0.99215 0.00009 0.00165 0.00549 0.00714 -0.98501 D15 2.18176 0.00005 0.00075 0.00581 0.00657 2.18833 D16 3.11108 0.00001 -0.00030 0.00003 -0.00027 3.11080 D17 -1.13344 -0.00001 -0.00018 0.00002 -0.00016 -1.13360 D18 -0.99883 0.00001 -0.00042 -0.00021 -0.00063 -0.99946 D19 1.03984 -0.00001 -0.00029 -0.00022 -0.00052 1.03932 D20 1.03141 0.00001 -0.00007 -0.00008 -0.00014 1.03126 D21 3.07008 -0.00000 0.00005 -0.00009 -0.00004 3.07004 D22 3.11003 0.00001 -0.00048 0.00102 0.00054 3.11057 D23 -1.07582 0.00002 -0.00021 0.00112 0.00091 -1.07490 D24 0.99889 0.00000 -0.00022 0.00079 0.00057 0.99947 D25 -1.05062 0.00000 -0.00051 0.00084 0.00034 -1.05028 D26 1.04672 0.00001 -0.00023 0.00094 0.00071 1.04742 D27 3.12143 -0.00001 -0.00024 0.00061 0.00037 3.12180 D28 0.98872 0.00000 -0.00049 0.00077 0.00028 0.98900 D29 3.08605 0.00001 -0.00021 0.00087 0.00065 3.08671 D30 -1.12242 -0.00001 -0.00022 0.00054 0.00031 -1.12211 D31 -3.10840 -0.00000 -0.00031 0.00070 0.00038 -3.10802 D32 0.00262 0.00003 0.00054 0.00039 0.00094 0.00356 D33 -3.13172 -0.00002 -0.00078 -0.00204 -0.00283 -3.13454 D34 1.04487 -0.00001 -0.00078 -0.00205 -0.00284 1.04203 D35 -1.01872 -0.00000 -0.00097 -0.00193 -0.00289 -1.02162 D36 2.77126 0.00000 0.00105 -0.00055 0.00050 2.77176 D37 0.67267 0.00002 0.00127 -0.00014 0.00113 0.67380 D38 -1.38200 -0.00002 0.00091 -0.00019 0.00072 -1.38128 D39 -3.11094 -0.00002 -0.00381 -0.00068 -0.00448 -3.11543 D40 0.98341 -0.00001 -0.00385 -0.00036 -0.00421 0.97920 D41 -1.06613 0.00002 -0.00337 -0.00015 -0.00351 -1.06964 D42 -1.01367 -0.00001 -0.00401 -0.00098 -0.00498 -1.01865 D43 3.08069 -0.00000 -0.00405 -0.00066 -0.00471 3.07598 D44 1.03115 0.00003 -0.00357 -0.00045 -0.00401 1.02713 D45 1.03822 -0.00004 -0.00374 -0.00135 -0.00509 1.03313 D46 -1.15061 -0.00003 -0.00378 -0.00103 -0.00481 -1.15542 D47 3.08303 0.00001 -0.00330 -0.00082 -0.00411 3.07892 D48 3.07078 -0.00000 -0.00107 -0.00320 -0.00427 3.06651 D49 -0.09752 -0.00004 -0.00064 -0.00477 -0.00541 -0.10293 D50 -1.03966 -0.00004 -0.00126 -0.00333 -0.00458 -1.04424 D51 2.07523 -0.00007 -0.00083 -0.00490 -0.00573 2.06951 D52 1.00472 -0.00003 -0.00117 -0.00356 -0.00473 0.99999 D53 -2.16358 -0.00006 -0.00074 -0.00513 -0.00587 -2.16945 D54 -3.12284 -0.00000 0.00068 0.00002 0.00070 -3.12214 D55 1.09630 0.00002 0.00048 0.00009 0.00058 1.09687 D56 0.99751 -0.00000 0.00051 -0.00001 0.00050 0.99801 D57 -1.06654 0.00002 0.00031 0.00006 0.00038 -1.06616 D58 -1.04966 -0.00003 0.00016 -0.00007 0.00009 -1.04956 D59 -3.11371 -0.00001 -0.00004 0.00001 -0.00003 -3.11373 D60 3.11228 -0.00003 0.00008 -0.00119 -0.00110 3.11117 D61 -0.00401 0.00000 -0.00033 0.00030 -0.00003 -0.00404 Item Value Threshold Converged? Maximum Force 0.000599 0.002500 YES RMS Force 0.000090 0.001667 YES Maximum Displacement 0.026386 0.010000 NO RMS Displacement 0.005215 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533245 0.000000 3 C 1.532378 2.523279 0.000000 4 N 1.470484 2.475397 2.491739 0.000000 5 C 2.540986 1.530236 3.889623 3.001387 0.000000 6 O 2.385114 3.724726 1.362310 2.889383 4.916276 7 O 2.457749 2.844830 1.210299 3.457495 4.362104 8 S 4.167033 2.759841 5.275665 4.671222 1.839214 9 C 5.319884 4.182430 6.653833 5.548760 2.783093 10 C 6.664243 5.415065 7.930129 6.831095 4.145830 11 C 7.755129 6.651429 9.121922 7.787480 5.245822 12 N 7.226308 5.830953 8.333246 7.636597 4.772530 13 O 8.925982 7.751809 10.247754 8.926776 6.420836 14 O 7.818855 6.886433 9.259797 7.799700 5.389725 15 H 1.098507 2.163279 2.125467 2.072361 2.746381 16 H 2.153563 1.094950 2.673106 3.409441 2.169929 17 H 2.156726 1.097632 2.792663 2.718700 2.169053 18 H 2.052784 3.361514 2.681066 1.018280 3.912184 19 H 2.051189 2.717015 2.695390 1.020171 3.395088 20 H 2.802440 2.167440 4.168427 3.403540 1.097126 21 H 2.766454 2.164453 4.220309 2.645488 1.093659 22 H 3.218099 4.402025 1.882972 3.758636 5.712607 23 H 5.135937 4.224921 6.573320 5.091295 2.741884 24 H 5.585939 4.545852 6.919296 5.960234 3.140044 25 H 6.707688 5.454634 7.929396 6.726752 4.310189 26 H 8.152826 6.739630 9.238113 8.506175 5.712581 27 H 7.446608 6.097220 8.557711 7.969773 5.004601 28 H 9.601803 8.501061 10.972579 9.548505 7.108444 6 7 8 9 10 6 O 0.000000 7 O 2.253820 0.000000 8 S 6.471200 5.405401 0.000000 9 C 7.695492 6.994109 1.836512 0.000000 10 C 9.040639 8.144379 2.769473 1.528061 0.000000 11 C 10.136560 9.455986 4.154608 2.508820 1.533729 12 N 9.535583 8.368683 3.078182 2.467887 1.465711 13 O 11.310633 10.500359 5.151460 3.711152 2.384091 14 O 10.160594 9.728073 4.647271 2.825126 2.458887 15 H 2.584680 3.137877 4.469642 5.390205 6.842103 16 H 3.930958 2.690263 2.947457 4.508436 5.696111 17 H 4.057593 2.822984 2.913164 4.484264 5.501655 18 H 2.560472 3.777657 5.644602 6.440146 7.760065 19 H 3.206399 3.403911 4.818489 5.830072 6.966746 20 H 5.037241 4.767664 2.432259 2.928253 4.427852 21 H 5.098775 4.834117 2.438478 2.925490 4.216083 22 H 0.975365 2.280550 7.155855 8.491467 9.797096 23 H 7.499931 7.062303 2.426842 1.094013 2.153215 24 H 7.897629 7.309487 2.446149 1.095824 2.164500 25 H 9.059265 8.097279 2.951601 2.152222 1.097068 26 H 10.459762 9.226897 3.991406 3.356246 2.052550 27 H 9.724594 8.625630 3.439419 2.703441 2.055143 28 H 11.982832 11.290709 5.965192 4.387347 3.218351 11 12 13 14 15 11 C 0.000000 12 N 2.496207 0.000000 13 O 1.360397 2.894463 0.000000 14 O 1.210947 3.463837 2.253894 0.000000 15 H 7.811525 7.412780 9.061302 7.727194 0.000000 16 H 6.993666 5.853756 8.075954 7.265873 2.527173 17 H 6.827408 5.892456 7.802620 7.214507 3.064333 18 H 8.642389 8.598006 9.808458 8.565721 2.351057 19 H 7.999365 7.751470 9.041899 8.138476 2.927969 20 H 5.343129 5.025522 6.616336 5.281946 2.556901 21 H 5.154474 5.123034 6.314549 5.230906 3.047656 22 H 10.952974 10.209852 12.099422 11.028211 3.479412 23 H 2.723033 3.404599 3.960573 2.775911 5.201032 24 H 2.742400 2.774815 4.021034 2.733220 5.448167 25 H 2.132205 2.069055 2.597806 3.139136 7.044139 26 H 2.691546 1.017670 2.574124 3.790148 8.386558 27 H 2.723025 1.019377 3.236848 3.435508 7.494832 28 H 1.882344 3.766598 0.975439 2.282363 9.669864 16 17 18 19 20 16 H 0.000000 17 H 1.752056 0.000000 18 H 4.180982 3.655858 0.000000 19 H 3.676544 2.532529 1.634898 0.000000 20 H 2.508996 3.076726 4.143518 4.041777 0.000000 21 H 3.073494 2.532466 3.545683 2.984157 1.771801 22 H 4.469129 4.612085 3.435791 3.912184 5.875121 23 H 4.781367 4.524285 5.926021 5.389503 2.909601 24 H 4.716389 5.057146 6.778878 6.393811 2.891660 25 H 5.852618 5.333654 7.679994 6.708475 4.825570 26 H 6.776418 6.707639 9.479372 8.555688 6.017552 27 H 6.006724 6.319276 8.893270 8.198130 5.044261 28 H 8.850151 8.609305 10.386848 9.711626 7.214134 21 22 23 24 25 21 H 0.000000 22 H 5.952635 0.000000 23 H 2.477109 8.353135 0.000000 24 H 3.450049 8.706852 1.763327 0.000000 25 H 4.220234 9.790011 2.466614 3.062997 0.000000 26 H 5.992829 11.118409 4.179372 3.699482 2.359878 27 H 5.464211 10.407640 3.704651 2.588483 2.930529 28 H 6.946402 12.802935 4.516114 4.559828 3.491176 26 27 28 26 H 0.000000 27 H 1.640644 0.000000 28 H 3.451809 3.949660 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306845 0.525324 -0.178584 2 6 0 -2.118808 -0.427570 -0.001383 3 6 0 -4.633213 -0.237395 -0.093785 4 7 0 -3.241869 1.632917 0.786475 5 6 0 -0.780043 0.268572 -0.255782 6 8 0 -5.684912 0.589719 -0.350106 7 8 0 -4.783883 -1.403920 0.191422 8 16 0 0.597052 -0.917540 0.026097 9 6 0 2.001106 0.208107 -0.340410 10 6 0 3.286874 -0.316449 0.297250 11 6 0 4.444826 0.649404 0.016894 12 7 0 3.573331 -1.684106 -0.145204 13 8 0 5.575574 0.246119 0.656776 14 8 0 4.416425 1.630768 -0.691986 15 1 0 -3.267633 0.976989 -1.179174 16 1 0 -2.241782 -1.278020 -0.680005 17 1 0 -2.142373 -0.843075 1.014292 18 1 0 -4.021885 2.269510 0.634101 19 1 0 -3.343743 1.267215 1.733382 20 1 0 -0.736186 0.634337 -1.289213 21 1 0 -0.672159 1.128705 0.411017 22 1 0 -6.488314 0.046160 -0.248002 23 1 0 1.778770 1.201895 0.059362 24 1 0 2.134722 0.315360 -1.422756 25 1 0 3.156019 -0.356325 1.385756 26 1 0 4.421300 -2.027012 0.300909 27 1 0 3.731184 -1.704119 -1.152085 28 1 0 6.269997 0.885887 0.411919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9200579 0.1619449 0.1532972 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.7070554497 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76627191 A.U. after 9 cycles Convg = 0.6965D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000491757 RMS 0.000083372 Step number 10 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 2.55D-02 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00200 0.00231 0.00244 0.00313 0.00405 Eigenvalues --- 0.00520 0.00732 0.00745 0.01388 0.02571 Eigenvalues --- 0.03466 0.03966 0.03993 0.04050 0.04181 Eigenvalues --- 0.04340 0.04494 0.04727 0.04761 0.04866 Eigenvalues --- 0.04960 0.05275 0.05431 0.05709 0.05840 Eigenvalues --- 0.06765 0.06886 0.08209 0.11029 0.11178 Eigenvalues --- 0.12131 0.13703 0.13950 0.15928 0.15996 Eigenvalues --- 0.16001 0.16015 0.16081 0.16800 0.17596 Eigenvalues --- 0.17642 0.18924 0.19581 0.21537 0.21798 Eigenvalues --- 0.22160 0.23330 0.24999 0.25055 0.25629 Eigenvalues --- 0.25681 0.26743 0.27548 0.27989 0.28443 Eigenvalues --- 0.29782 0.33541 0.34215 0.34237 0.34347 Eigenvalues --- 0.34457 0.34511 0.34522 0.34557 0.34589 Eigenvalues --- 0.35713 0.37678 0.37889 0.43973 0.44021 Eigenvalues --- 0.44100 0.44122 0.51373 0.76836 0.90255 Eigenvalues --- 0.92834 0.94240 1.124441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.24184 0.02722 -0.15075 -0.13368 -0.02299 DIIS coeff's: 0.02454 0.01115 0.01022 -0.00853 0.00098 Cosine: 0.959 > 0.500 Length: 0.740 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00417643 RMS(Int)= 0.00001453 Iteration 2 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89741 -0.00008 0.00009 -0.00015 -0.00006 2.89735 R2 2.89578 -0.00001 -0.00103 -0.00044 -0.00147 2.89431 R3 2.77881 0.00017 0.00013 0.00032 0.00045 2.77927 R4 2.07588 -0.00001 -0.00002 -0.00008 -0.00010 2.07578 R5 2.89173 -0.00003 0.00018 0.00001 0.00019 2.89192 R6 2.06916 0.00001 0.00002 0.00005 0.00007 2.06922 R7 2.07422 0.00000 -0.00007 -0.00001 -0.00008 2.07414 R8 2.57439 -0.00049 -0.00042 0.00019 -0.00024 2.57416 R9 2.28713 0.00016 0.00007 0.00003 0.00009 2.28723 R10 1.92427 0.00003 -0.00004 0.00004 0.00001 1.92428 R11 1.92784 0.00002 -0.00003 0.00003 -0.00001 1.92784 R12 3.47561 0.00004 -0.00032 0.00002 -0.00031 3.47530 R13 2.07327 0.00001 0.00000 0.00003 0.00003 2.07330 R14 2.06672 0.00001 0.00001 0.00005 0.00006 2.06677 R15 1.84317 0.00036 -0.00106 -0.00000 -0.00107 1.84211 R16 3.47050 0.00008 -0.00045 0.00009 -0.00036 3.47015 R17 2.88762 -0.00005 0.00005 -0.00011 -0.00006 2.88756 R18 2.06738 -0.00000 0.00010 0.00007 0.00017 2.06755 R19 2.07081 -0.00001 -0.00005 -0.00006 -0.00011 2.07070 R20 2.89833 -0.00005 -0.00096 -0.00045 -0.00141 2.89692 R21 2.76979 0.00010 0.00031 0.00015 0.00046 2.77025 R22 2.07316 -0.00000 -0.00002 -0.00007 -0.00009 2.07306 R23 2.57078 -0.00047 -0.00049 0.00012 -0.00037 2.57041 R24 2.28836 0.00017 0.00006 0.00002 0.00009 2.28845 R25 1.92312 0.00001 -0.00001 0.00001 0.00000 1.92312 R26 1.92634 0.00001 0.00001 -0.00000 0.00000 1.92634 R27 1.84331 0.00036 -0.00107 -0.00000 -0.00107 1.84224 A1 1.93366 0.00003 0.00022 0.00021 0.00043 1.93408 A2 1.93695 0.00001 -0.00012 -0.00013 -0.00025 1.93670 A3 1.91043 0.00001 -0.00020 0.00030 0.00011 1.91054 A4 1.95717 -0.00005 -0.00033 -0.00086 -0.00119 1.95598 A5 1.86080 0.00001 0.00049 0.00056 0.00105 1.86184 A6 1.86138 -0.00000 -0.00005 -0.00004 -0.00009 1.86130 A7 1.95622 -0.00006 0.00011 -0.00013 -0.00002 1.95620 A8 1.90081 0.00002 -0.00000 0.00007 0.00007 1.90088 A9 1.90241 0.00001 0.00008 -0.00001 0.00008 1.90249 A10 1.92683 0.00002 -0.00020 0.00003 -0.00016 1.92667 A11 1.92285 0.00002 -0.00008 0.00008 -0.00000 1.92285 A12 1.85154 -0.00002 0.00009 -0.00004 0.00005 1.85159 A13 1.93436 0.00001 0.00037 0.00004 0.00041 1.93477 A14 2.21496 -0.00003 0.00005 0.00009 0.00014 2.21509 A15 2.13343 0.00002 -0.00042 -0.00017 -0.00059 2.13284 A16 1.91647 -0.00000 -0.00003 -0.00001 -0.00004 1.91643 A17 1.91212 -0.00002 -0.00004 -0.00007 -0.00011 1.91201 A18 1.86137 0.00000 0.00013 0.00007 0.00020 1.86157 A19 1.91367 0.00007 -0.00042 0.00029 -0.00012 1.91355 A20 1.92115 -0.00000 -0.00007 -0.00006 -0.00012 1.92103 A21 1.92061 -0.00003 0.00004 -0.00014 -0.00009 1.92052 A22 1.90650 -0.00005 0.00059 -0.00015 0.00044 1.90694 A23 1.91760 -0.00000 -0.00000 0.00006 0.00005 1.91765 A24 1.88405 0.00001 -0.00013 -0.00002 -0.00015 1.88390 A25 1.85234 -0.00002 -0.00049 -0.00018 -0.00067 1.85167 A26 1.71789 0.00006 -0.00024 0.00021 -0.00003 1.71787 A27 1.92795 0.00008 -0.00066 0.00004 -0.00062 1.92734 A28 1.90549 -0.00001 -0.00011 0.00006 -0.00005 1.90543 A29 1.92871 -0.00002 0.00052 0.00020 0.00072 1.92943 A30 1.90747 -0.00002 -0.00008 -0.00008 -0.00016 1.90731 A31 1.92108 -0.00003 0.00025 -0.00013 0.00012 1.92120 A32 1.87213 0.00000 0.00010 -0.00010 0.00000 1.87213 A33 1.92071 -0.00002 0.00055 0.00006 0.00060 1.92132 A34 1.93777 0.00004 -0.00029 -0.00014 -0.00042 1.93735 A35 1.90303 -0.00000 -0.00022 0.00014 -0.00008 1.90295 A36 1.96587 -0.00005 -0.00011 -0.00067 -0.00079 1.96508 A37 1.86953 0.00003 0.00039 0.00061 0.00100 1.87053 A38 1.86388 -0.00000 -0.00032 0.00005 -0.00027 1.86362 A39 1.93358 0.00004 0.00025 0.00014 0.00039 1.93397 A40 2.21386 -0.00005 0.00010 0.00006 0.00016 2.21402 A41 2.13541 0.00001 -0.00035 -0.00019 -0.00054 2.13486 A42 1.92296 -0.00002 0.00001 -0.00015 -0.00015 1.92281 A43 1.92490 -0.00004 0.00012 -0.00014 -0.00002 1.92488 A44 1.87271 0.00001 0.00014 0.00005 0.00019 1.87290 A45 1.85378 -0.00002 -0.00044 -0.00012 -0.00056 1.85323 D1 3.01570 0.00003 0.00037 0.00160 0.00197 3.01767 D2 0.87852 0.00003 0.00055 0.00159 0.00214 0.88066 D3 -1.13422 0.00003 0.00040 0.00160 0.00200 -1.13222 D4 -1.08130 -0.00001 0.00001 0.00054 0.00056 -1.08074 D5 3.06470 -0.00001 0.00020 0.00054 0.00074 3.06544 D6 1.05196 -0.00001 0.00004 0.00055 0.00059 1.05256 D7 0.96854 -0.00001 -0.00024 0.00061 0.00037 0.96891 D8 -1.16864 -0.00001 -0.00006 0.00060 0.00054 -1.16810 D9 3.10180 -0.00001 -0.00021 0.00061 0.00040 3.10221 D10 -3.06237 0.00002 0.00297 0.00631 0.00928 -3.05309 D11 0.11097 0.00006 0.00320 0.00746 0.01066 0.12162 D12 1.04607 0.00003 0.00321 0.00696 0.01016 1.05623 D13 -2.06378 0.00007 0.00344 0.00810 0.01154 -2.05224 D14 -0.98501 0.00005 0.00314 0.00713 0.01027 -0.97474 D15 2.18833 0.00009 0.00338 0.00827 0.01165 2.19998 D16 3.11080 0.00001 -0.00028 -0.00005 -0.00034 3.11047 D17 -1.13360 -0.00000 -0.00017 -0.00001 -0.00018 -1.13378 D18 -0.99946 0.00001 -0.00033 -0.00051 -0.00085 -1.00030 D19 1.03932 0.00000 -0.00022 -0.00047 -0.00069 1.03863 D20 1.03126 0.00000 0.00005 -0.00032 -0.00027 1.03099 D21 3.07004 -0.00001 0.00017 -0.00028 -0.00012 3.06993 D22 3.11057 0.00001 -0.00069 0.00019 -0.00050 3.11007 D23 -1.07490 -0.00000 -0.00026 0.00015 -0.00011 -1.07501 D24 0.99947 -0.00001 -0.00044 0.00001 -0.00043 0.99904 D25 -1.05028 0.00001 -0.00076 0.00021 -0.00055 -1.05083 D26 1.04742 -0.00000 -0.00033 0.00017 -0.00016 1.04727 D27 3.12180 -0.00001 -0.00051 0.00004 -0.00048 3.12132 D28 0.98900 0.00002 -0.00081 0.00023 -0.00058 0.98842 D29 3.08671 0.00000 -0.00039 0.00020 -0.00019 3.08652 D30 -1.12211 -0.00000 -0.00057 0.00006 -0.00051 -1.12261 D31 -3.10802 0.00003 0.00041 0.00130 0.00172 -3.10631 D32 0.00356 -0.00000 0.00020 0.00023 0.00043 0.00399 D33 -3.13454 0.00001 -0.00073 0.00069 -0.00004 -3.13458 D34 1.04203 -0.00000 -0.00076 0.00068 -0.00009 1.04194 D35 -1.02162 0.00001 -0.00095 0.00075 -0.00020 -1.02182 D36 2.77176 0.00001 0.00046 0.00074 0.00120 2.77296 D37 0.67380 -0.00001 0.00103 0.00077 0.00181 0.67560 D38 -1.38128 0.00001 0.00067 0.00074 0.00141 -1.37986 D39 -3.11543 -0.00002 -0.00388 -0.00028 -0.00416 -3.11959 D40 0.97920 0.00002 -0.00393 0.00065 -0.00328 0.97593 D41 -1.06964 0.00001 -0.00323 0.00058 -0.00265 -1.07229 D42 -1.01865 -0.00000 -0.00447 -0.00023 -0.00470 -1.02336 D43 3.07598 0.00005 -0.00452 0.00070 -0.00382 3.07215 D44 1.02713 0.00003 -0.00382 0.00062 -0.00320 1.02394 D45 1.03313 -0.00003 -0.00426 -0.00047 -0.00473 1.02840 D46 -1.15542 0.00002 -0.00430 0.00045 -0.00385 -1.15927 D47 3.07892 0.00000 -0.00361 0.00038 -0.00322 3.07569 D48 3.06651 -0.00004 -0.00248 -0.00555 -0.00803 3.05847 D49 -0.10293 -0.00004 -0.00234 -0.00534 -0.00768 -0.11061 D50 -1.04424 -0.00004 -0.00253 -0.00618 -0.00870 -1.05294 D51 2.06951 -0.00005 -0.00238 -0.00597 -0.00835 2.06115 D52 0.99999 -0.00004 -0.00274 -0.00611 -0.00885 0.99114 D53 -2.16945 -0.00005 -0.00260 -0.00590 -0.00849 -2.17795 D54 -3.12214 -0.00003 0.00077 0.00002 0.00079 -3.12135 D55 1.09687 -0.00000 0.00051 0.00014 0.00066 1.09753 D56 0.99801 0.00000 0.00035 0.00055 0.00090 0.99892 D57 -1.06616 0.00003 0.00010 0.00067 0.00077 -1.06539 D58 -1.04956 -0.00001 0.00014 0.00015 0.00029 -1.04927 D59 -3.11373 0.00001 -0.00011 0.00027 0.00016 -3.11357 D60 3.11117 -0.00002 -0.00023 -0.00050 -0.00073 3.11045 D61 -0.00404 -0.00001 -0.00037 -0.00070 -0.00107 -0.00511 Item Value Threshold Converged? Maximum Force 0.000492 0.002500 YES RMS Force 0.000083 0.001667 YES Maximum Displacement 0.022528 0.010000 NO RMS Displacement 0.004176 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533212 0.000000 3 C 1.531601 2.522985 0.000000 4 N 1.470724 2.475353 2.490292 0.000000 5 C 2.541022 1.530338 3.889338 3.000926 0.000000 6 O 2.384693 3.724133 1.362186 2.893211 4.915363 7 O 2.457160 2.845387 1.210349 3.452296 4.363048 8 S 4.166812 2.759662 5.275325 4.670399 1.839050 9 C 5.319628 4.182174 6.653307 5.547784 2.782795 10 C 6.663884 5.414540 7.929223 6.830360 4.145475 11 C 7.756344 6.651866 9.122258 7.789342 5.246538 12 N 7.223005 5.827230 8.329352 7.633186 4.769766 13 O 8.924868 7.750517 10.245915 8.924830 6.419819 14 O 7.823562 6.889484 9.263331 7.806866 5.393091 15 H 1.098454 2.163287 2.125546 2.072463 2.746624 16 H 2.153609 1.094986 2.674097 3.409574 2.169926 17 H 2.156721 1.097589 2.791667 2.718873 2.169110 18 H 2.052972 3.361481 2.679833 1.018285 3.911697 19 H 2.051320 2.716933 2.693441 1.020167 3.394552 20 H 2.802432 2.167451 4.168613 3.403048 1.097142 21 H 2.766235 2.164496 4.219134 2.644562 1.093688 22 H 3.216706 4.400626 1.882006 3.759521 5.711083 23 H 5.136395 4.225263 6.573080 5.090742 2.742332 24 H 5.585426 4.545527 6.919068 5.958782 3.139432 25 H 6.708134 5.455231 7.929191 6.726481 4.310618 26 H 8.149561 6.735917 9.234007 8.502914 5.709989 27 H 7.442827 6.092785 8.553385 7.966258 5.001447 28 H 9.601124 8.499829 10.971047 9.547761 7.107454 6 7 8 9 10 6 O 0.000000 7 O 2.253388 0.000000 8 S 6.470185 5.406457 0.000000 9 C 7.694169 6.995053 1.836323 0.000000 10 C 9.039705 8.144063 2.768701 1.528029 0.000000 11 C 10.137086 9.456587 4.153707 2.508713 1.532985 12 N 9.530866 8.366142 3.074785 2.467702 1.465956 13 O 11.309216 10.498608 5.150092 3.710687 2.383626 14 O 10.164222 9.731860 4.647374 2.825773 2.458341 15 H 2.580830 3.141106 4.469769 5.390347 6.842116 16 H 3.928713 2.696055 2.947440 4.508151 5.695290 17 H 4.059136 2.818979 2.912676 4.483826 5.500969 18 H 2.565172 3.772738 5.643803 6.439113 7.759311 19 H 3.212417 3.395200 4.817439 5.828862 6.965765 20 H 5.034581 4.771238 2.432469 2.928310 4.427746 21 H 5.098985 4.832081 2.438391 2.925372 4.216369 22 H 0.974801 2.279100 7.154220 8.489598 9.795272 23 H 7.499997 7.062284 2.426694 1.094101 2.153135 24 H 7.894925 7.312559 2.446492 1.095768 2.164515 25 H 9.060253 8.096357 2.952019 2.152096 1.097019 26 H 10.455319 9.223492 3.988149 3.356060 2.052667 27 H 9.718387 8.623740 3.435485 2.703470 2.055346 28 H 11.981784 11.289185 5.963210 4.386151 3.216991 11 12 13 14 15 11 C 0.000000 12 N 2.495128 0.000000 13 O 1.360203 2.897888 0.000000 14 O 1.210994 3.460117 2.253427 0.000000 15 H 7.812862 7.410285 9.060965 7.731343 0.000000 16 H 6.992848 5.849637 8.074694 7.266133 2.527065 17 H 6.828021 5.888071 7.800752 7.218462 3.064323 18 H 8.644357 8.594728 9.806523 8.573183 2.351042 19 H 8.001193 7.747508 9.039335 8.146113 2.927990 20 H 5.343579 5.023676 6.616098 5.283860 2.557131 21 H 5.157003 5.121145 6.313726 5.238049 3.047627 22 H 10.952508 10.204392 12.096940 11.030882 3.476504 23 H 2.725296 3.404441 3.959324 2.782982 5.202169 24 H 2.740464 2.776373 4.021444 2.728351 5.447970 25 H 2.132273 2.069030 2.594488 3.141559 7.044800 26 H 2.690698 1.017671 2.578420 3.786720 8.384132 27 H 2.721572 1.019377 3.242077 3.429276 7.491915 28 H 1.881389 3.767708 0.974871 2.280992 9.669688 16 17 18 19 20 16 H 0.000000 17 H 1.752086 0.000000 18 H 4.181163 3.656052 0.000000 19 H 3.676754 2.532687 1.635022 0.000000 20 H 2.508811 3.076710 4.142948 4.041260 0.000000 21 H 3.073492 2.532662 3.544657 2.983196 1.771742 22 H 4.467137 4.611769 3.437272 3.914312 5.872761 23 H 4.781775 4.524151 5.925440 5.388431 2.910844 24 H 4.716216 5.056721 6.777293 6.392249 2.891241 25 H 5.853232 5.334243 7.679597 6.708030 4.826039 26 H 6.772194 6.703193 9.476255 8.551813 6.015851 27 H 6.001450 6.314196 8.889950 8.194053 5.042048 28 H 8.848301 8.607860 10.386212 9.710536 7.213468 21 22 23 24 25 21 H 0.000000 22 H 5.951478 0.000000 23 H 2.477449 8.352244 0.000000 24 H 3.449257 8.704301 1.763354 0.000000 25 H 4.220888 9.789714 2.465204 3.062824 0.000000 26 H 5.991212 11.112975 4.179210 3.700786 2.359615 27 H 5.462314 10.401013 3.705493 2.590535 2.930507 28 H 6.946383 12.800809 4.515416 4.558390 3.488433 26 27 28 26 H 0.000000 27 H 1.640761 0.000000 28 H 3.453628 3.951938 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.307077 0.525496 -0.177624 2 6 0 -2.118624 -0.427432 -0.003712 3 6 0 -4.632797 -0.236867 -0.093546 4 7 0 -3.242265 1.629853 0.791511 5 6 0 -0.780071 0.270462 -0.255016 6 8 0 -5.684086 0.587855 -0.358454 7 8 0 -4.784392 -1.401504 0.199004 8 16 0 0.597345 -0.915794 0.023593 9 6 0 2.000857 0.211714 -0.338295 10 6 0 3.286397 -0.315926 0.297201 11 6 0 4.445878 0.646904 0.016838 12 7 0 3.569782 -1.683518 -0.148230 13 8 0 5.573721 0.246208 0.663030 14 8 0 4.421422 1.624986 -0.696790 15 1 0 -3.268085 0.980784 -1.176520 16 1 0 -2.240782 -1.275290 -0.685773 17 1 0 -2.142251 -0.846915 1.010279 18 1 0 -4.022331 2.266903 0.641284 19 1 0 -3.344063 1.260673 1.737071 20 1 0 -0.736165 0.640090 -1.287086 21 1 0 -0.673151 1.128339 0.414886 22 1 0 -6.486680 0.044452 -0.254562 23 1 0 1.778508 1.203608 0.066382 24 1 0 2.134703 0.324308 -1.420014 25 1 0 3.156256 -0.357977 1.385661 26 1 0 4.417208 -2.029024 0.296907 27 1 0 3.727056 -1.701816 -1.155236 28 1 0 6.268925 0.883759 0.416871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9218357 0.1619233 0.1533349 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.8029071873 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76627557 A.U. after 9 cycles Convg = 0.6936D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000899164 RMS 0.000132365 Step number 11 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 3.57D-02 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00129 0.00232 0.00238 0.00294 0.00392 Eigenvalues --- 0.00531 0.00732 0.00741 0.01388 0.02746 Eigenvalues --- 0.03466 0.03963 0.03993 0.04032 0.04161 Eigenvalues --- 0.04338 0.04483 0.04728 0.04748 0.04897 Eigenvalues --- 0.04963 0.05341 0.05430 0.05717 0.05827 Eigenvalues --- 0.06768 0.06895 0.08208 0.11031 0.11205 Eigenvalues --- 0.12134 0.13683 0.13955 0.15920 0.15986 Eigenvalues --- 0.16001 0.16015 0.16106 0.16556 0.17373 Eigenvalues --- 0.17645 0.18899 0.19604 0.21478 0.21639 Eigenvalues --- 0.22149 0.23512 0.25001 0.25049 0.25602 Eigenvalues --- 0.25632 0.27025 0.27518 0.28013 0.28685 Eigenvalues --- 0.30042 0.33809 0.34216 0.34239 0.34358 Eigenvalues --- 0.34472 0.34510 0.34523 0.34552 0.34588 Eigenvalues --- 0.35745 0.37845 0.38857 0.43979 0.44021 Eigenvalues --- 0.44105 0.44161 0.50113 0.76836 0.92671 Eigenvalues --- 0.93505 0.94339 1.295191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.35074 0.12820 -0.41155 -0.09377 0.00144 DIIS coeff's: 0.00718 0.02137 -0.00710 0.01567 -0.01161 DIIS coeff's: -0.00057 Cosine: 0.969 > 0.500 Length: 0.907 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00649898 RMS(Int)= 0.00003835 Iteration 2 RMS(Cart)= 0.00004225 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89735 -0.00006 -0.00011 -0.00008 -0.00020 2.89715 R2 2.89431 0.00023 -0.00106 -0.00039 -0.00145 2.89286 R3 2.77927 0.00016 0.00047 0.00030 0.00077 2.78003 R4 2.07578 -0.00002 -0.00002 -0.00016 -0.00018 2.07559 R5 2.89192 -0.00006 0.00019 -0.00005 0.00014 2.89206 R6 2.06922 0.00001 0.00004 0.00008 0.00012 2.06934 R7 2.07414 0.00001 -0.00006 -0.00003 -0.00009 2.07405 R8 2.57416 -0.00034 -0.00029 0.00013 -0.00016 2.57400 R9 2.28723 0.00021 0.00007 -0.00003 0.00004 2.28726 R10 1.92428 0.00004 -0.00001 0.00005 0.00004 1.92432 R11 1.92784 0.00004 -0.00001 0.00004 0.00003 1.92786 R12 3.47530 0.00009 -0.00013 -0.00001 -0.00014 3.47516 R13 2.07330 0.00000 0.00005 0.00000 0.00006 2.07335 R14 2.06677 -0.00001 0.00005 0.00001 0.00006 2.06683 R15 1.84211 0.00090 -0.00073 0.00004 -0.00068 1.84142 R16 3.47015 0.00014 -0.00019 -0.00000 -0.00019 3.46996 R17 2.88756 0.00001 -0.00012 -0.00003 -0.00015 2.88740 R18 2.06755 -0.00003 0.00015 0.00007 0.00021 2.06777 R19 2.07070 0.00000 -0.00009 -0.00004 -0.00012 2.07058 R20 2.89692 0.00018 -0.00103 -0.00036 -0.00139 2.89553 R21 2.77025 0.00009 0.00050 0.00021 0.00071 2.77097 R22 2.07306 -0.00001 -0.00005 -0.00013 -0.00018 2.07288 R23 2.57041 -0.00028 -0.00038 0.00006 -0.00032 2.57009 R24 2.28845 0.00022 0.00007 -0.00002 0.00004 2.28849 R25 1.92312 0.00003 -0.00001 0.00005 0.00003 1.92315 R26 1.92634 0.00002 -0.00000 0.00003 0.00003 1.92637 R27 1.84224 0.00090 -0.00073 0.00004 -0.00070 1.84154 A1 1.93408 0.00001 0.00023 0.00022 0.00045 1.93453 A2 1.93670 0.00002 -0.00013 -0.00010 -0.00023 1.93647 A3 1.91054 0.00002 0.00003 0.00045 0.00048 1.91102 A4 1.95598 -0.00005 -0.00070 -0.00124 -0.00193 1.95405 A5 1.86184 0.00001 0.00077 0.00069 0.00145 1.86330 A6 1.86130 -0.00000 -0.00017 0.00006 -0.00012 1.86118 A7 1.95620 -0.00004 -0.00010 -0.00006 -0.00016 1.95604 A8 1.90088 0.00001 -0.00000 0.00005 0.00005 1.90093 A9 1.90249 -0.00000 0.00017 -0.00002 0.00015 1.90263 A10 1.92667 0.00001 -0.00010 -0.00004 -0.00014 1.92653 A11 1.92285 0.00003 0.00007 0.00014 0.00020 1.92305 A12 1.85159 -0.00002 -0.00003 -0.00006 -0.00010 1.85149 A13 1.93477 -0.00006 0.00026 0.00000 0.00026 1.93502 A14 2.21509 -0.00011 0.00021 -0.00001 0.00019 2.21529 A15 2.13284 0.00017 -0.00049 -0.00004 -0.00053 2.13231 A16 1.91643 0.00001 -0.00005 -0.00002 -0.00008 1.91635 A17 1.91201 -0.00001 -0.00010 -0.00007 -0.00017 1.91184 A18 1.86157 -0.00001 0.00005 0.00014 0.00019 1.86176 A19 1.91355 0.00009 -0.00003 0.00015 0.00012 1.91366 A20 1.92103 0.00002 -0.00018 0.00003 -0.00015 1.92088 A21 1.92052 -0.00004 -0.00008 -0.00010 -0.00018 1.92034 A22 1.90694 -0.00008 0.00042 -0.00008 0.00034 1.90728 A23 1.91765 -0.00000 0.00012 -0.00002 0.00010 1.91775 A24 1.88390 0.00002 -0.00024 0.00002 -0.00022 1.88368 A25 1.85167 0.00011 -0.00130 -0.00001 -0.00131 1.85036 A26 1.71787 0.00007 -0.00011 0.00005 -0.00006 1.71781 A27 1.92734 0.00019 -0.00055 -0.00003 -0.00058 1.92676 A28 1.90543 -0.00005 -0.00004 -0.00003 -0.00007 1.90537 A29 1.92943 -0.00008 0.00081 0.00004 0.00085 1.93028 A30 1.90731 -0.00004 -0.00027 0.00012 -0.00015 1.90716 A31 1.92120 -0.00005 0.00015 -0.00007 0.00008 1.92128 A32 1.87213 0.00001 -0.00009 -0.00003 -0.00013 1.87201 A33 1.92132 -0.00005 0.00039 0.00019 0.00057 1.92189 A34 1.93735 0.00009 -0.00029 -0.00016 -0.00044 1.93691 A35 1.90295 0.00001 -0.00011 0.00030 0.00019 1.90314 A36 1.96508 -0.00007 -0.00031 -0.00095 -0.00126 1.96383 A37 1.87053 0.00002 0.00073 0.00061 0.00133 1.87186 A38 1.86362 -0.00000 -0.00039 0.00007 -0.00032 1.86329 A39 1.93397 -0.00003 0.00021 0.00002 0.00023 1.93420 A40 2.21402 -0.00012 0.00021 0.00005 0.00026 2.21427 A41 2.13486 0.00014 -0.00044 -0.00009 -0.00054 2.13433 A42 1.92281 0.00001 -0.00017 0.00004 -0.00013 1.92268 A43 1.92488 -0.00003 0.00005 -0.00009 -0.00004 1.92484 A44 1.87290 -0.00000 0.00008 0.00009 0.00017 1.87307 A45 1.85323 0.00009 -0.00120 -0.00001 -0.00122 1.85201 D1 3.01767 0.00002 0.00021 0.00168 0.00189 3.01956 D2 0.88066 0.00002 0.00040 0.00173 0.00214 0.88280 D3 -1.13222 0.00003 0.00035 0.00179 0.00215 -1.13007 D4 -1.08074 -0.00003 -0.00061 0.00015 -0.00046 -1.08120 D5 3.06544 -0.00003 -0.00042 0.00021 -0.00022 3.06522 D6 1.05256 -0.00001 -0.00047 0.00027 -0.00021 1.05235 D7 0.96891 -0.00001 -0.00088 0.00043 -0.00045 0.96846 D8 -1.16810 -0.00001 -0.00069 0.00049 -0.00020 -1.16830 D9 3.10221 0.00001 -0.00074 0.00055 -0.00020 3.10201 D10 -3.05309 0.00002 0.00599 0.00910 0.01508 -3.03801 D11 0.12162 0.00007 0.00716 0.01065 0.01781 0.13944 D12 1.05623 0.00002 0.00649 0.00999 0.01648 1.07271 D13 -2.05224 0.00007 0.00767 0.01154 0.01921 -2.03303 D14 -0.97474 0.00005 0.00661 0.01018 0.01679 -0.95795 D15 2.19998 0.00009 0.00779 0.01173 0.01952 2.21949 D16 3.11047 0.00002 -0.00002 -0.00020 -0.00022 3.11025 D17 -1.13378 0.00001 -0.00005 -0.00008 -0.00013 -1.13391 D18 -1.00030 0.00001 -0.00033 -0.00092 -0.00125 -1.00155 D19 1.03863 -0.00000 -0.00036 -0.00080 -0.00116 1.03748 D20 1.03099 -0.00001 0.00012 -0.00072 -0.00060 1.03039 D21 3.06993 -0.00002 0.00009 -0.00060 -0.00051 3.06942 D22 3.11007 0.00002 0.00006 -0.00019 -0.00013 3.10994 D23 -1.07501 -0.00001 0.00045 -0.00017 0.00027 -1.07474 D24 0.99904 -0.00001 -0.00001 -0.00019 -0.00020 0.99883 D25 -1.05083 0.00002 -0.00008 -0.00019 -0.00027 -1.05110 D26 1.04727 -0.00001 0.00031 -0.00018 0.00013 1.04740 D27 3.12132 -0.00001 -0.00015 -0.00020 -0.00034 3.12097 D28 0.98842 0.00003 -0.00014 -0.00021 -0.00035 0.98807 D29 3.08652 -0.00001 0.00025 -0.00020 0.00005 3.08657 D30 -1.12261 -0.00000 -0.00021 -0.00022 -0.00043 -1.12304 D31 -3.10631 0.00004 0.00126 0.00182 0.00308 -3.10323 D32 0.00399 -0.00001 0.00015 0.00036 0.00051 0.00451 D33 -3.13458 0.00001 -0.00107 0.00044 -0.00063 -3.13521 D34 1.04194 -0.00001 -0.00110 0.00037 -0.00073 1.04121 D35 -1.02182 0.00002 -0.00113 0.00040 -0.00073 -1.02254 D36 2.77296 0.00001 -0.00107 0.00048 -0.00059 2.77237 D37 0.67560 -0.00003 -0.00037 0.00037 -0.00000 0.67560 D38 -1.37986 0.00002 -0.00070 0.00040 -0.00031 -1.38017 D39 -3.11959 -0.00001 -0.00347 -0.00164 -0.00511 -3.12469 D40 0.97593 0.00004 -0.00316 -0.00043 -0.00359 0.97234 D41 -1.07229 -0.00001 -0.00243 -0.00061 -0.00305 -1.07534 D42 -1.02336 0.00002 -0.00403 -0.00161 -0.00565 -1.02900 D43 3.07215 0.00008 -0.00372 -0.00041 -0.00412 3.06803 D44 1.02394 0.00002 -0.00299 -0.00059 -0.00359 1.02035 D45 1.02840 -0.00001 -0.00422 -0.00162 -0.00585 1.02255 D46 -1.15927 0.00005 -0.00391 -0.00042 -0.00432 -1.16360 D47 3.07569 -0.00001 -0.00319 -0.00060 -0.00379 3.07191 D48 3.05847 -0.00001 -0.00477 -0.00707 -0.01184 3.04664 D49 -0.11061 -0.00009 -0.00558 -0.00831 -0.01389 -0.12450 D50 -1.05294 0.00002 -0.00507 -0.00783 -0.01290 -1.06584 D51 2.06115 -0.00006 -0.00588 -0.00907 -0.01495 2.04621 D52 0.99114 -0.00001 -0.00527 -0.00789 -0.01316 0.97798 D53 -2.17795 -0.00009 -0.00608 -0.00913 -0.01521 -2.19316 D54 -3.12135 -0.00005 0.00040 0.00021 0.00061 -3.12074 D55 1.09753 -0.00003 0.00038 0.00012 0.00050 1.09804 D56 0.99892 0.00000 0.00033 0.00079 0.00112 1.00003 D57 -1.06539 0.00002 0.00032 0.00070 0.00102 -1.06437 D58 -1.04927 0.00001 -0.00013 0.00053 0.00040 -1.04887 D59 -3.11357 0.00003 -0.00015 0.00044 0.00029 -3.11328 D60 3.11045 -0.00005 -0.00099 -0.00147 -0.00246 3.10799 D61 -0.00511 0.00003 -0.00022 -0.00030 -0.00053 -0.00564 Item Value Threshold Converged? Maximum Force 0.000899 0.002500 YES RMS Force 0.000132 0.001667 YES Maximum Displacement 0.038189 0.010000 NO RMS Displacement 0.006498 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533107 0.000000 3 C 1.530833 2.522655 0.000000 4 N 1.471130 2.475402 2.488360 0.000000 5 C 2.540864 1.530413 3.888921 3.000940 0.000000 6 O 2.384185 3.723119 1.362100 2.899555 4.913674 7 O 2.456585 2.846509 1.210368 3.443954 4.364586 8 S 4.166690 2.759768 5.275242 4.670170 1.838974 9 C 5.319254 4.182115 6.652792 5.547626 2.782588 10 C 6.663061 5.413990 7.928186 6.829464 4.144786 11 C 7.757193 6.652370 9.122464 7.791635 5.247108 12 N 7.219835 5.823833 8.325852 7.629929 4.767196 13 O 8.922110 7.748400 10.242926 8.920871 6.417633 14 O 7.829777 6.893901 9.268182 7.818059 5.397903 15 H 1.098356 2.163474 2.125911 2.072653 2.746600 16 H 2.153602 1.095048 2.675040 3.409807 2.169936 17 H 2.156702 1.097541 2.790626 2.718802 2.169287 18 H 2.053296 3.361515 2.678101 1.018307 3.911556 19 H 2.051575 2.716914 2.690614 1.020182 3.394786 20 H 2.802022 2.167431 4.168471 3.403033 1.097171 21 H 2.765824 2.164451 4.217792 2.644125 1.093718 22 H 3.215139 4.398790 1.880785 3.761481 5.708906 23 H 5.135949 4.225233 6.572161 5.090502 2.742060 24 H 5.585701 4.546082 6.919499 5.959406 3.139994 25 H 6.707785 5.455707 7.928762 6.725233 4.310319 26 H 8.146304 6.732494 9.230282 8.499442 5.707446 27 H 7.439583 6.088869 8.549664 7.963638 4.998918 28 H 9.599164 8.498018 10.968623 9.545967 7.105582 6 7 8 9 10 6 O 0.000000 7 O 2.253000 0.000000 8 S 6.468745 5.408734 0.000000 9 C 7.691964 6.997017 1.836222 0.000000 10 C 9.038088 8.144428 2.768004 1.527949 0.000000 11 C 10.136800 9.457880 4.152872 2.508547 1.532248 12 N 9.525591 8.365295 3.071292 2.467570 1.466332 13 O 11.306119 10.496521 5.148579 3.709899 2.383055 14 O 10.168381 9.737626 4.647827 2.826857 2.457839 15 H 2.574464 3.146591 4.469888 5.389892 6.841369 16 H 3.924471 2.704672 2.947638 4.507890 5.694743 17 H 4.061922 2.813389 2.912821 4.484142 5.500626 18 H 2.572845 3.764659 5.643507 6.438708 7.758238 19 H 3.222271 3.381037 4.817362 5.829206 6.965260 20 H 5.029533 4.776506 2.432688 2.927998 4.427285 21 H 5.099635 4.829253 2.438417 2.925652 4.215957 22 H 0.974439 2.277171 7.152284 8.487063 9.792933 23 H 7.498961 7.062083 2.426628 1.094215 2.153037 24 H 7.891164 7.317962 2.447010 1.095703 2.164452 25 H 9.061180 8.095406 2.952935 2.152095 1.096923 26 H 10.450522 9.221610 3.984926 3.355937 2.052923 27 H 9.711225 8.624271 3.431219 2.703485 2.055661 28 H 11.979238 11.287578 5.961041 4.384540 3.215432 11 12 13 14 15 11 C 0.000000 12 N 2.493772 0.000000 13 O 1.360034 2.902936 0.000000 14 O 1.211017 3.453907 2.252965 0.000000 15 H 7.813218 7.408175 9.058780 7.735758 0.000000 16 H 6.992076 5.846325 8.073478 7.266450 2.527474 17 H 6.829321 5.883833 7.798221 7.224975 3.064438 18 H 8.646540 8.591596 9.802293 8.584558 2.350986 19 H 8.004382 7.743805 9.035332 8.159163 2.928059 20 H 5.343471 5.022639 6.614963 5.285811 2.556858 21 H 5.159469 5.118903 6.310686 5.248488 3.047101 22 H 10.951425 10.198622 12.092993 11.034205 3.472242 23 H 2.727948 3.404370 3.956941 2.793285 5.201394 24 H 2.737911 2.778142 4.022132 2.721293 5.448266 25 H 2.132567 2.069043 2.589491 3.145956 7.044233 26 H 2.689580 1.017689 2.584656 3.780794 8.381959 27 H 2.719629 1.019391 3.249874 3.418718 7.489951 28 H 1.880154 3.769271 0.974503 2.279062 9.667706 16 17 18 19 20 16 H 0.000000 17 H 1.752032 0.000000 18 H 4.181415 3.656067 0.000000 19 H 3.676790 2.532563 1.635168 0.000000 20 H 2.508724 3.076777 4.142667 4.041432 0.000000 21 H 3.073460 2.532897 3.544002 2.983315 1.771647 22 H 4.463610 4.612080 3.440023 3.918164 5.868654 23 H 4.781551 4.524677 5.924852 5.388938 2.910196 24 H 4.716479 5.057483 6.777649 6.393235 2.891813 25 H 5.854299 5.335244 7.678012 6.707403 4.825656 26 H 6.768905 6.698855 9.472901 8.547838 6.014814 27 H 5.996932 6.309320 8.887578 8.190832 5.041237 28 H 8.846295 8.606313 10.384229 9.709269 7.211758 21 22 23 24 25 21 H 0.000000 22 H 5.950470 0.000000 23 H 2.477665 8.350367 0.000000 24 H 3.450205 8.701092 1.763310 0.000000 25 H 4.220003 9.789385 2.463844 3.062673 0.000000 26 H 5.988915 11.107409 4.179151 3.702212 2.359383 27 H 5.460780 10.393794 3.706432 2.592767 2.930512 28 H 6.945004 12.797403 4.514122 4.556454 3.484984 26 27 28 26 H 0.000000 27 H 1.640889 0.000000 28 H 3.456054 3.954992 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.307073 0.526187 -0.175290 2 6 0 -2.118564 -0.427410 -0.006419 3 6 0 -4.632399 -0.235600 -0.093780 4 7 0 -3.243011 1.624680 0.801149 5 6 0 -0.780102 0.272493 -0.253039 6 8 0 -5.682296 0.586040 -0.372961 7 8 0 -4.786051 -1.397031 0.210291 8 16 0 0.597740 -0.914595 0.019351 9 6 0 2.000648 0.215424 -0.336478 10 6 0 3.285738 -0.315193 0.297256 11 6 0 4.446837 0.644505 0.016877 12 7 0 3.566537 -1.682645 -0.151470 13 8 0 5.570237 0.249059 0.673602 14 8 0 4.428326 1.615673 -0.706347 15 1 0 -3.267898 0.987917 -1.171110 16 1 0 -2.240031 -1.271219 -0.693703 17 1 0 -2.142591 -0.853110 1.004916 18 1 0 -4.022991 2.262652 0.654273 19 1 0 -3.345504 1.249342 1.744223 20 1 0 -0.736147 0.648394 -1.282870 21 1 0 -0.674072 1.126564 0.421898 22 1 0 -6.484376 0.042969 -0.266786 23 1 0 1.777719 1.205131 0.073508 24 1 0 2.135391 0.334136 -1.417365 25 1 0 3.156139 -0.359778 1.385584 26 1 0 4.413394 -2.030671 0.292828 27 1 0 3.723541 -1.698902 -1.158567 28 1 0 6.266677 0.883493 0.424361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9230200 0.1618800 0.1533879 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.8785600061 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76628127 A.U. after 10 cycles Convg = 0.6862D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001276881 RMS 0.000188319 Step number 12 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 5.67D-02 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00050 0.00232 0.00238 0.00290 0.00372 Eigenvalues --- 0.00536 0.00731 0.00741 0.01388 0.02752 Eigenvalues --- 0.03469 0.03959 0.03993 0.04029 0.04158 Eigenvalues --- 0.04339 0.04487 0.04726 0.04768 0.04920 Eigenvalues --- 0.04963 0.05335 0.05449 0.05734 0.05814 Eigenvalues --- 0.06780 0.06864 0.08202 0.11027 0.11204 Eigenvalues --- 0.12138 0.13661 0.13955 0.15921 0.15995 Eigenvalues --- 0.16002 0.16015 0.16102 0.17140 0.17590 Eigenvalues --- 0.17766 0.18880 0.19566 0.21412 0.21694 Eigenvalues --- 0.22143 0.23760 0.25001 0.25051 0.25574 Eigenvalues --- 0.25632 0.27244 0.27472 0.28010 0.28782 Eigenvalues --- 0.30200 0.34185 0.34226 0.34262 0.34399 Eigenvalues --- 0.34496 0.34512 0.34550 0.34587 0.34701 Eigenvalues --- 0.35764 0.37854 0.41168 0.43987 0.44027 Eigenvalues --- 0.44107 0.44345 0.49608 0.76836 0.92380 Eigenvalues --- 0.93746 0.94451 1.632681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.006 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.62027 1.31170 -0.06945 -0.81620 -0.21847 DIIS coeff's: 0.09718 0.08174 0.03294 -0.03612 -0.00358 Cosine: 0.752 > 0.500 Length: 0.818 GDIIS step was calculated using 10 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00935242 RMS(Int)= 0.00008603 Iteration 2 RMS(Cart)= 0.00009351 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89715 -0.00003 -0.00017 -0.00020 -0.00037 2.89678 R2 2.89286 0.00045 -0.00106 -0.00084 -0.00190 2.89096 R3 2.78003 0.00010 0.00055 0.00057 0.00113 2.78116 R4 2.07559 -0.00004 -0.00002 -0.00026 -0.00028 2.07531 R5 2.89206 -0.00008 0.00026 -0.00010 0.00016 2.89222 R6 2.06934 0.00001 0.00003 0.00014 0.00018 2.06952 R7 2.07405 0.00001 -0.00003 -0.00008 -0.00011 2.07394 R8 2.57400 -0.00018 0.00001 0.00023 0.00024 2.57424 R9 2.28726 0.00031 -0.00015 0.00006 -0.00009 2.28717 R10 1.92432 0.00005 -0.00000 0.00007 0.00007 1.92439 R11 1.92786 0.00004 0.00000 0.00004 0.00005 1.92791 R12 3.47516 0.00010 0.00006 -0.00011 -0.00005 3.47511 R13 2.07335 -0.00002 0.00011 -0.00001 0.00010 2.07345 R14 2.06683 -0.00002 0.00010 0.00000 0.00010 2.06693 R15 1.84142 0.00127 -0.00066 -0.00007 -0.00073 1.84069 R16 3.46996 0.00018 -0.00005 -0.00005 -0.00010 3.46985 R17 2.88740 0.00008 -0.00013 -0.00016 -0.00029 2.88712 R18 2.06777 -0.00006 0.00025 0.00008 0.00033 2.06809 R19 2.07058 0.00001 -0.00013 -0.00006 -0.00019 2.07039 R20 2.89553 0.00040 -0.00106 -0.00075 -0.00181 2.89372 R21 2.77097 0.00002 0.00052 0.00044 0.00095 2.77192 R22 2.07288 -0.00001 -0.00010 -0.00018 -0.00029 2.07260 R23 2.57009 -0.00007 -0.00012 0.00011 -0.00001 2.57008 R24 2.28849 0.00031 -0.00016 0.00008 -0.00008 2.28841 R25 1.92315 0.00004 -0.00003 0.00007 0.00004 1.92319 R26 1.92637 0.00002 -0.00001 0.00004 0.00003 1.92640 R27 1.84154 0.00128 -0.00067 -0.00008 -0.00075 1.84080 A1 1.93453 0.00001 0.00028 0.00030 0.00058 1.93511 A2 1.93647 0.00002 -0.00008 -0.00020 -0.00027 1.93620 A3 1.91102 0.00002 0.00013 0.00071 0.00083 1.91185 A4 1.95405 -0.00006 -0.00077 -0.00212 -0.00290 1.95115 A5 1.86330 -0.00000 0.00076 0.00132 0.00209 1.86538 A6 1.86118 0.00001 -0.00029 0.00010 -0.00019 1.86099 A7 1.95604 0.00000 -0.00022 -0.00014 -0.00036 1.95568 A8 1.90093 0.00001 0.00000 0.00010 0.00011 1.90104 A9 1.90263 -0.00003 0.00024 -0.00003 0.00021 1.90285 A10 1.92653 -0.00001 0.00004 -0.00013 -0.00009 1.92644 A11 1.92305 0.00003 0.00010 0.00026 0.00036 1.92341 A12 1.85149 -0.00001 -0.00016 -0.00005 -0.00021 1.85128 A13 1.93502 -0.00008 0.00027 -0.00015 0.00011 1.93514 A14 2.21529 -0.00021 0.00057 -0.00005 0.00051 2.21580 A15 2.13231 0.00029 -0.00088 0.00011 -0.00078 2.13153 A16 1.91635 0.00003 -0.00009 0.00002 -0.00007 1.91628 A17 1.91184 -0.00001 -0.00006 -0.00012 -0.00018 1.91166 A18 1.86176 -0.00001 -0.00002 0.00027 0.00025 1.86202 A19 1.91366 0.00008 0.00036 0.00005 0.00042 1.91408 A20 1.92088 0.00004 -0.00034 0.00008 -0.00026 1.92063 A21 1.92034 -0.00004 -0.00022 -0.00013 -0.00035 1.91999 A22 1.90728 -0.00010 0.00048 -0.00013 0.00035 1.90763 A23 1.91775 0.00000 0.00011 0.00008 0.00019 1.91794 A24 1.88368 0.00002 -0.00040 0.00005 -0.00036 1.88332 A25 1.85036 0.00034 -0.00229 -0.00009 -0.00238 1.84799 A26 1.71781 0.00009 -0.00015 0.00009 -0.00006 1.71775 A27 1.92676 0.00031 -0.00073 -0.00001 -0.00074 1.92602 A28 1.90537 -0.00009 -0.00021 0.00012 -0.00008 1.90528 A29 1.93028 -0.00014 0.00137 -0.00004 0.00132 1.93161 A30 1.90716 -0.00004 -0.00035 0.00009 -0.00026 1.90690 A31 1.92128 -0.00007 0.00023 -0.00018 0.00005 1.92133 A32 1.87201 0.00003 -0.00032 0.00002 -0.00030 1.87171 A33 1.92189 -0.00005 0.00042 0.00022 0.00063 1.92252 A34 1.93691 0.00014 -0.00035 -0.00022 -0.00057 1.93634 A35 1.90314 0.00001 -0.00008 0.00046 0.00037 1.90351 A36 1.96383 -0.00012 -0.00024 -0.00164 -0.00188 1.96195 A37 1.87186 0.00001 0.00081 0.00117 0.00197 1.87383 A38 1.86329 0.00002 -0.00053 0.00014 -0.00040 1.86289 A39 1.93420 -0.00005 0.00027 -0.00013 0.00012 1.93432 A40 2.21427 -0.00021 0.00054 0.00005 0.00058 2.21486 A41 2.13433 0.00026 -0.00080 0.00002 -0.00079 2.13353 A42 1.92268 0.00003 -0.00023 0.00004 -0.00019 1.92249 A43 1.92484 -0.00004 0.00018 -0.00020 -0.00002 1.92483 A44 1.87307 -0.00001 0.00007 0.00017 0.00023 1.87330 A45 1.85201 0.00032 -0.00214 -0.00010 -0.00223 1.84977 D1 3.01956 0.00002 -0.00018 0.00276 0.00258 3.02214 D2 0.88280 0.00002 -0.00009 0.00295 0.00286 0.88566 D3 -1.13007 0.00004 -0.00004 0.00298 0.00294 -1.12714 D4 -1.08120 -0.00003 -0.00104 0.00008 -0.00096 -1.08216 D5 3.06522 -0.00003 -0.00094 0.00027 -0.00067 3.06455 D6 1.05235 -0.00001 -0.00089 0.00030 -0.00060 1.05176 D7 0.96846 -0.00000 -0.00136 0.00052 -0.00084 0.96762 D8 -1.16830 -0.00000 -0.00127 0.00071 -0.00056 -1.16886 D9 3.10201 0.00002 -0.00121 0.00074 -0.00048 3.10153 D10 -3.03801 0.00002 0.00706 0.01540 0.02246 -3.01555 D11 0.13944 0.00006 0.00874 0.01819 0.02693 0.16637 D12 1.07271 0.00003 0.00752 0.01700 0.02452 1.09723 D13 -2.03303 0.00007 0.00920 0.01979 0.02899 -2.00404 D14 -0.95795 0.00005 0.00782 0.01723 0.02505 -0.93290 D15 2.21949 0.00009 0.00950 0.02002 0.02953 2.24902 D16 3.11025 0.00001 0.00009 -0.00037 -0.00028 3.10997 D17 -1.13391 0.00001 -0.00002 -0.00010 -0.00012 -1.13404 D18 -1.00155 0.00000 -0.00018 -0.00169 -0.00187 -1.00342 D19 1.03748 0.00001 -0.00029 -0.00143 -0.00171 1.03576 D20 1.03039 -0.00002 0.00015 -0.00117 -0.00102 1.02937 D21 3.06942 -0.00002 0.00004 -0.00091 -0.00086 3.06855 D22 3.10994 0.00002 -0.00005 0.00009 0.00004 3.10998 D23 -1.07474 -0.00003 0.00056 0.00001 0.00057 -1.07417 D24 0.99883 -0.00001 -0.00028 0.00004 -0.00024 0.99859 D25 -1.05110 0.00003 -0.00017 0.00003 -0.00014 -1.05124 D26 1.04740 -0.00002 0.00044 -0.00005 0.00039 1.04779 D27 3.12097 0.00000 -0.00040 -0.00002 -0.00042 3.12055 D28 0.98807 0.00003 -0.00027 0.00003 -0.00024 0.98783 D29 3.08657 -0.00002 0.00033 -0.00004 0.00029 3.08686 D30 -1.12304 0.00001 -0.00050 -0.00001 -0.00052 -1.12356 D31 -3.10323 0.00004 0.00164 0.00323 0.00485 -3.09838 D32 0.00451 -0.00001 0.00006 0.00059 0.00066 0.00517 D33 -3.13521 0.00002 -0.00154 0.00114 -0.00039 -3.13561 D34 1.04121 -0.00001 -0.00164 0.00109 -0.00055 1.04065 D35 -1.02254 0.00002 -0.00150 0.00106 -0.00044 -1.02298 D36 2.77237 0.00003 -0.00091 -0.00067 -0.00158 2.77079 D37 0.67560 -0.00005 0.00011 -0.00086 -0.00076 0.67485 D38 -1.38017 0.00005 -0.00019 -0.00094 -0.00113 -1.38130 D39 -3.12469 -0.00002 -0.00372 -0.00205 -0.00577 -3.13047 D40 0.97234 0.00008 -0.00346 0.00007 -0.00340 0.96894 D41 -1.07534 -0.00003 -0.00255 -0.00025 -0.00279 -1.07814 D42 -1.02900 0.00003 -0.00465 -0.00185 -0.00649 -1.03550 D43 3.06803 0.00013 -0.00439 0.00027 -0.00412 3.06391 D44 1.02035 0.00002 -0.00348 -0.00004 -0.00352 1.01683 D45 1.02255 -0.00000 -0.00511 -0.00187 -0.00698 1.01557 D46 -1.16360 0.00009 -0.00485 0.00025 -0.00460 -1.16820 D47 3.07191 -0.00001 -0.00393 -0.00007 -0.00400 3.06790 D48 3.04664 -0.00003 -0.00596 -0.01185 -0.01780 3.02884 D49 -0.12450 -0.00010 -0.00645 -0.01445 -0.02090 -0.14540 D50 -1.06584 0.00002 -0.00627 -0.01317 -0.01944 -1.08528 D51 2.04621 -0.00005 -0.00676 -0.01577 -0.02253 2.02367 D52 0.97798 -0.00002 -0.00655 -0.01320 -0.01975 0.95823 D53 -2.19316 -0.00009 -0.00704 -0.01580 -0.02285 -2.21601 D54 -3.12074 -0.00006 0.00035 0.00033 0.00068 -3.12006 D55 1.09804 -0.00004 0.00030 0.00023 0.00052 1.09856 D56 1.00003 -0.00000 0.00024 0.00143 0.00168 1.00171 D57 -1.06437 0.00001 0.00020 0.00133 0.00152 -1.06285 D58 -1.04887 0.00004 -0.00027 0.00084 0.00057 -1.04830 D59 -3.11328 0.00005 -0.00032 0.00073 0.00041 -3.11287 D60 3.10799 -0.00005 -0.00095 -0.00278 -0.00373 3.10426 D61 -0.00564 0.00003 -0.00050 -0.00032 -0.00083 -0.00647 Item Value Threshold Converged? Maximum Force 0.001277 0.002500 YES RMS Force 0.000188 0.001667 YES Maximum Displacement 0.052602 0.010000 NO RMS Displacement 0.009350 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532912 0.000000 3 C 1.529829 2.522169 0.000000 4 N 1.471728 2.475494 2.485579 0.000000 5 C 2.540460 1.530498 3.888234 3.000987 0.000000 6 O 2.383531 3.721505 1.362227 2.909099 4.910954 7 O 2.455931 2.848703 1.210320 3.431354 4.367204 8 S 4.166633 2.760212 5.275408 4.670102 1.838947 9 C 5.318671 4.182289 6.652207 5.547301 2.782457 10 C 6.661660 5.413320 7.926740 6.827711 4.143797 11 C 7.757521 6.652786 9.122217 7.793314 5.247511 12 N 7.216563 5.820646 8.322615 7.626259 4.764568 13 O 8.917004 7.744885 10.237867 8.913093 6.413917 14 O 7.838031 6.900161 9.274797 7.832651 5.404713 15 H 1.098208 2.163805 2.126509 2.072918 2.746401 16 H 2.153578 1.095142 2.676281 3.410163 2.170016 17 H 2.156645 1.097480 2.789165 2.718597 2.169576 18 H 2.053801 3.361586 2.675631 1.018344 3.911340 19 H 2.051996 2.716943 2.686527 1.020206 3.395271 20 H 2.801121 2.167359 4.168019 3.402950 1.097224 21 H 2.764984 2.164312 4.215730 2.643434 1.093771 22 H 3.212890 4.395982 1.879003 3.764388 5.705522 23 H 5.134771 4.225038 6.570483 5.089614 2.741532 24 H 5.586606 4.547673 6.920833 5.960719 3.141433 25 H 6.706388 5.455617 7.927305 6.722560 4.309344 26 H 8.142717 6.729059 9.226564 8.495207 5.704669 27 H 7.436767 6.085645 8.546866 7.961186 4.996759 28 H 9.594919 8.494766 10.964118 9.540855 7.102145 6 7 8 9 10 6 O 0.000000 7 O 2.252590 0.000000 8 S 6.466667 5.413096 0.000000 9 C 7.688598 7.000710 1.836168 0.000000 10 C 9.035479 8.145771 2.767139 1.527798 0.000000 11 C 10.135352 9.460073 4.151742 2.508187 1.531288 12 N 9.519306 8.367067 3.067579 2.467369 1.466836 13 O 11.300482 10.493605 5.146510 3.708632 2.382340 14 O 10.173368 9.746464 4.648693 2.828658 2.457274 15 H 2.565022 3.154787 4.470075 5.389169 6.840125 16 H 3.917918 2.717982 2.948234 4.508077 5.694514 17 H 4.065993 2.805810 2.913575 4.484895 5.500230 18 H 2.584487 3.752261 5.643292 6.437946 7.756154 19 H 3.236986 3.359784 4.817729 5.829753 6.964166 20 H 5.021626 4.784436 2.432973 2.927872 4.426895 21 H 5.100409 4.825213 2.438576 2.925935 4.214933 22 H 0.974052 2.274154 7.149584 8.483349 9.789414 23 H 7.496830 7.061953 2.426636 1.094389 2.152843 24 H 7.886004 7.327249 2.447910 1.095604 2.164282 25 H 9.061595 8.093618 2.953632 2.152123 1.096773 26 H 10.444803 9.221733 3.981394 3.355735 2.053258 27 H 9.702785 8.629079 3.426887 2.703454 2.056106 28 H 11.974017 11.285169 5.957949 4.381991 3.213226 11 12 13 14 15 11 C 0.000000 12 N 2.491818 0.000000 13 O 1.360028 2.910654 0.000000 14 O 1.210976 3.444552 2.252433 0.000000 15 H 7.813055 7.406180 9.054770 7.741752 0.000000 16 H 6.991507 5.843693 8.072250 7.267733 2.528270 17 H 6.830632 5.879772 7.793800 7.233863 3.064645 18 H 8.647904 8.587978 9.793929 8.599245 2.350873 19 H 8.007289 7.739813 9.027364 8.176268 2.928176 20 H 5.343484 5.022017 6.613398 5.289274 2.556127 21 H 5.161652 5.116308 6.304652 5.262334 3.046063 22 H 10.949028 10.191921 12.086304 11.038229 3.465998 23 H 2.730787 3.404281 3.952510 2.807304 5.199665 24 H 2.734673 2.779893 4.023515 2.712273 5.449208 25 H 2.133105 2.069068 2.582101 3.152565 7.042669 26 H 2.687963 1.017710 2.594181 3.771709 8.379724 27 H 2.716804 1.019404 3.261718 3.402891 7.488685 28 H 1.878349 3.771751 0.974107 2.276033 9.663744 16 17 18 19 20 16 H 0.000000 17 H 1.751920 0.000000 18 H 4.181806 3.656013 0.000000 19 H 3.676818 2.532312 1.635370 0.000000 20 H 2.508720 3.076891 4.142124 4.041728 0.000000 21 H 3.073425 2.533172 3.542954 2.983597 1.771502 22 H 4.458165 4.612469 3.444172 3.923809 5.862248 23 H 4.781347 4.525357 5.923347 5.389337 2.909209 24 H 4.718015 5.059343 6.778494 6.395172 2.893505 25 H 5.855238 5.335769 7.674854 6.705642 4.824945 26 H 6.766140 6.694403 9.468715 8.543173 6.014097 27 H 5.993586 6.305048 8.885313 8.187859 5.041311 28 H 8.843881 8.603075 10.378588 9.704746 7.209266 21 22 23 24 25 21 H 0.000000 22 H 5.948806 0.000000 23 H 2.477585 8.347097 0.000000 24 H 3.451845 8.696930 1.763177 0.000000 25 H 4.218116 9.787946 2.462511 3.062461 0.000000 26 H 5.986024 11.100884 4.179049 3.703599 2.359065 27 H 5.459311 10.385730 3.707374 2.595024 2.930529 28 H 6.941048 12.791154 4.510989 4.554062 3.479958 26 27 28 26 H 0.000000 27 H 1.641056 0.000000 28 H 3.459860 3.959702 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306814 0.526986 -0.172194 2 6 0 -2.118634 -0.427866 -0.010003 3 6 0 -4.631916 -0.233453 -0.093369 4 7 0 -3.243313 1.617736 0.813815 5 6 0 -0.780190 0.274206 -0.251020 6 8 0 -5.679270 0.583870 -0.394527 7 8 0 -4.789503 -1.389247 0.229401 8 16 0 0.598334 -0.914014 0.012666 9 6 0 2.000455 0.219391 -0.335133 10 6 0 3.284796 -0.314667 0.296859 11 6 0 4.447538 0.641805 0.017505 12 7 0 3.563530 -1.681391 -0.156992 13 8 0 5.564167 0.255240 0.690842 14 8 0 4.437748 1.602526 -0.719639 15 1 0 -3.267504 0.997164 -1.163884 16 1 0 -2.239708 -1.266490 -0.703822 17 1 0 -2.143104 -0.861462 0.997895 18 1 0 -4.022952 2.257191 0.671391 19 1 0 -3.346787 1.234409 1.753589 20 1 0 -0.736517 0.658218 -1.277922 21 1 0 -0.674996 1.123350 0.430319 22 1 0 -6.480878 0.041695 -0.283856 23 1 0 1.776499 1.206307 0.081433 24 1 0 2.136832 0.345973 -1.414821 25 1 0 3.155259 -0.363423 1.384863 26 1 0 4.409598 -2.032393 0.286518 27 1 0 3.720854 -1.694166 -1.164103 28 1 0 6.261986 0.885910 0.437488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9234635 0.1618206 0.1534674 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.9534927565 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76628673 A.U. after 10 cycles Convg = 0.8300D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001709275 RMS 0.000273661 Step number 13 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.71D-01 RLast= 8.41D-02 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00043 0.00232 0.00238 0.00285 0.00360 Eigenvalues --- 0.00539 0.00733 0.00741 0.01388 0.02751 Eigenvalues --- 0.03472 0.03959 0.03993 0.04028 0.04156 Eigenvalues --- 0.04342 0.04488 0.04726 0.04777 0.04932 Eigenvalues --- 0.04959 0.05299 0.05442 0.05743 0.05826 Eigenvalues --- 0.06793 0.06838 0.08194 0.11019 0.11186 Eigenvalues --- 0.12138 0.13656 0.13951 0.15925 0.15998 Eigenvalues --- 0.16004 0.16015 0.16106 0.17205 0.17633 Eigenvalues --- 0.18696 0.18876 0.19526 0.21505 0.21666 Eigenvalues --- 0.22143 0.24056 0.24998 0.25037 0.25436 Eigenvalues --- 0.25632 0.27359 0.27478 0.28010 0.28882 Eigenvalues --- 0.30283 0.34200 0.34228 0.34291 0.34405 Eigenvalues --- 0.34498 0.34507 0.34555 0.34585 0.34767 Eigenvalues --- 0.35791 0.37856 0.41115 0.43983 0.44028 Eigenvalues --- 0.44106 0.44387 0.50095 0.76835 0.81908 Eigenvalues --- 0.92906 0.94247 1.233931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.83936 0.16064 Cosine: 0.999 > 0.500 Length: 0.969 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00832625 RMS(Int)= 0.00006621 Iteration 2 RMS(Cart)= 0.00007252 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89678 0.00004 0.00006 -0.00040 -0.00035 2.89644 R2 2.89096 0.00072 0.00030 -0.00016 0.00014 2.89110 R3 2.78116 -0.00002 -0.00018 0.00101 0.00083 2.78199 R4 2.07531 -0.00006 0.00005 -0.00035 -0.00031 2.07501 R5 2.89222 -0.00011 -0.00003 -0.00007 -0.00010 2.89213 R6 2.06952 0.00002 -0.00003 0.00019 0.00016 2.06968 R7 2.07394 0.00001 0.00002 -0.00007 -0.00005 2.07389 R8 2.57424 -0.00010 -0.00004 0.00064 0.00060 2.57484 R9 2.28717 0.00054 0.00001 -0.00014 -0.00013 2.28705 R10 1.92439 0.00006 -0.00001 0.00011 0.00010 1.92449 R11 1.92791 0.00004 -0.00001 0.00009 0.00008 1.92799 R12 3.47511 0.00009 0.00001 0.00047 0.00048 3.47558 R13 2.07345 -0.00005 -0.00002 0.00007 0.00005 2.07350 R14 2.06693 -0.00004 -0.00002 0.00005 0.00003 2.06696 R15 1.84069 0.00170 0.00012 0.00096 0.00108 1.84177 R16 3.46985 0.00020 0.00002 0.00059 0.00060 3.47046 R17 2.88712 0.00020 0.00005 -0.00021 -0.00017 2.88695 R18 2.06809 -0.00010 -0.00005 0.00018 0.00013 2.06822 R19 2.07039 0.00004 0.00003 -0.00011 -0.00008 2.07031 R20 2.89372 0.00069 0.00029 -0.00007 0.00022 2.89393 R21 2.77192 -0.00007 -0.00015 0.00063 0.00048 2.77239 R22 2.07260 -0.00001 0.00005 -0.00031 -0.00027 2.07233 R23 2.57008 0.00010 0.00000 0.00053 0.00053 2.57061 R24 2.28841 0.00051 0.00001 -0.00013 -0.00011 2.28830 R25 1.92319 0.00006 -0.00001 0.00006 0.00005 1.92325 R26 1.92640 0.00003 -0.00000 0.00005 0.00004 1.92644 R27 1.84080 0.00171 0.00012 0.00095 0.00107 1.84186 A1 1.93511 0.00003 -0.00009 0.00028 0.00018 1.93529 A2 1.93620 0.00001 0.00004 -0.00013 -0.00009 1.93611 A3 1.91185 0.00001 -0.00013 0.00124 0.00111 1.91296 A4 1.95115 -0.00007 0.00047 -0.00294 -0.00248 1.94868 A5 1.86538 -0.00001 -0.00034 0.00172 0.00138 1.86677 A6 1.86099 0.00003 0.00003 -0.00002 0.00002 1.86100 A7 1.95568 0.00010 0.00006 -0.00032 -0.00026 1.95542 A8 1.90104 -0.00001 -0.00002 0.00004 0.00002 1.90106 A9 1.90285 -0.00007 -0.00003 0.00006 0.00002 1.90287 A10 1.92644 -0.00005 0.00001 0.00001 0.00003 1.92646 A11 1.92341 0.00001 -0.00006 0.00057 0.00051 1.92392 A12 1.85128 0.00002 0.00003 -0.00036 -0.00033 1.85095 A13 1.93514 -0.00004 -0.00002 -0.00037 -0.00039 1.93475 A14 2.21580 -0.00042 -0.00008 0.00015 0.00007 2.21587 A15 2.13153 0.00046 0.00012 0.00003 0.00016 2.13169 A16 1.91628 0.00005 0.00001 0.00008 0.00009 1.91637 A17 1.91166 -0.00002 0.00003 -0.00011 -0.00008 1.91158 A18 1.86202 -0.00001 -0.00004 0.00017 0.00013 1.86215 A19 1.91408 0.00003 -0.00007 0.00074 0.00067 1.91475 A20 1.92063 0.00008 0.00004 -0.00007 -0.00003 1.92060 A21 1.91999 -0.00002 0.00006 -0.00030 -0.00024 1.91975 A22 1.90763 -0.00012 -0.00006 -0.00036 -0.00042 1.90721 A23 1.91794 0.00000 -0.00003 0.00017 0.00014 1.91808 A24 1.88332 0.00003 0.00006 -0.00020 -0.00014 1.88318 A25 1.84799 0.00075 0.00038 -0.00146 -0.00108 1.84691 A26 1.71775 0.00012 0.00001 0.00008 0.00009 1.71784 A27 1.92602 0.00047 0.00012 0.00038 0.00049 1.92652 A28 1.90528 -0.00016 0.00001 -0.00019 -0.00017 1.90511 A29 1.93161 -0.00024 -0.00021 0.00054 0.00033 1.93194 A30 1.90690 -0.00005 0.00004 -0.00016 -0.00012 1.90677 A31 1.92133 -0.00010 -0.00001 -0.00023 -0.00024 1.92109 A32 1.87171 0.00006 0.00005 -0.00037 -0.00032 1.87139 A33 1.92252 -0.00002 -0.00010 0.00001 -0.00009 1.92243 A34 1.93634 0.00018 0.00009 -0.00007 0.00002 1.93636 A35 1.90351 0.00000 -0.00006 0.00094 0.00088 1.90438 A36 1.96195 -0.00020 0.00030 -0.00233 -0.00203 1.95992 A37 1.87383 -0.00001 -0.00032 0.00154 0.00123 1.87506 A38 1.86289 0.00005 0.00006 0.00007 0.00014 1.86303 A39 1.93432 -0.00004 -0.00002 -0.00032 -0.00034 1.93399 A40 2.21486 -0.00038 -0.00009 0.00034 0.00024 2.21510 A41 2.13353 0.00042 0.00013 -0.00010 0.00003 2.13356 A42 1.92249 0.00007 0.00003 -0.00003 -0.00000 1.92249 A43 1.92483 -0.00006 0.00000 -0.00008 -0.00007 1.92475 A44 1.87330 -0.00001 -0.00004 0.00008 0.00005 1.87335 A45 1.84977 0.00071 0.00036 -0.00146 -0.00110 1.84867 D1 3.02214 0.00002 -0.00041 0.00220 0.00178 3.02392 D2 0.88566 0.00002 -0.00046 0.00236 0.00191 0.88756 D3 -1.12714 0.00005 -0.00047 0.00275 0.00228 -1.12486 D4 -1.08216 -0.00004 0.00015 -0.00151 -0.00136 -1.08352 D5 3.06455 -0.00004 0.00011 -0.00134 -0.00124 3.06331 D6 1.05176 -0.00002 0.00010 -0.00096 -0.00087 1.05089 D7 0.96762 0.00001 0.00013 -0.00085 -0.00071 0.96691 D8 -1.16886 0.00001 0.00009 -0.00068 -0.00059 -1.16945 D9 3.10153 0.00003 0.00008 -0.00029 -0.00022 3.10132 D10 -3.01555 0.00004 -0.00361 0.02289 0.01928 -2.99627 D11 0.16637 0.00004 -0.00433 0.02800 0.02368 0.19005 D12 1.09723 0.00006 -0.00394 0.02502 0.02108 1.11831 D13 -2.00404 0.00006 -0.00466 0.03013 0.02548 -1.97856 D14 -0.93290 0.00007 -0.00402 0.02559 0.02157 -0.91133 D15 2.24902 0.00007 -0.00474 0.03071 0.02597 2.27498 D16 3.10997 0.00000 0.00004 -0.00032 -0.00028 3.10969 D17 -1.13404 0.00002 0.00002 -0.00013 -0.00011 -1.13415 D18 -1.00342 -0.00000 0.00030 -0.00223 -0.00193 -1.00534 D19 1.03576 0.00001 0.00028 -0.00203 -0.00176 1.03401 D20 1.02937 -0.00004 0.00016 -0.00174 -0.00158 1.02780 D21 3.06855 -0.00002 0.00014 -0.00155 -0.00141 3.06715 D22 3.10998 0.00001 -0.00001 0.00040 0.00040 3.11037 D23 -1.07417 -0.00006 -0.00009 0.00038 0.00029 -1.07388 D24 0.99859 0.00001 0.00004 -0.00009 -0.00005 0.99854 D25 -1.05124 0.00003 0.00002 0.00024 0.00026 -1.05098 D26 1.04779 -0.00004 -0.00006 0.00022 0.00015 1.04795 D27 3.12055 0.00002 0.00007 -0.00025 -0.00018 3.12037 D28 0.98783 0.00003 0.00004 0.00014 0.00018 0.98801 D29 3.08686 -0.00004 -0.00005 0.00012 0.00007 3.08694 D30 -1.12356 0.00003 0.00008 -0.00035 -0.00026 -1.12382 D31 -3.09838 0.00003 -0.00078 0.00525 0.00447 -3.09391 D32 0.00517 -0.00000 -0.00011 0.00042 0.00031 0.00548 D33 -3.13561 0.00003 0.00006 -0.00038 -0.00032 -3.13593 D34 1.04065 -0.00001 0.00009 -0.00053 -0.00044 1.04021 D35 -1.02298 0.00002 0.00007 -0.00017 -0.00010 -1.02309 D36 2.77079 0.00006 0.00025 -0.00165 -0.00139 2.76939 D37 0.67485 -0.00007 0.00012 -0.00156 -0.00144 0.67341 D38 -1.38130 0.00009 0.00018 -0.00132 -0.00114 -1.38243 D39 -3.13047 -0.00003 0.00093 0.00001 0.00093 -3.12953 D40 0.96894 0.00011 0.00055 0.00306 0.00361 0.97255 D41 -1.07814 -0.00006 0.00045 0.00244 0.00289 -1.07525 D42 -1.03550 0.00003 0.00104 -0.00009 0.00095 -1.03455 D43 3.06391 0.00017 0.00066 0.00296 0.00362 3.06753 D44 1.01683 0.00001 0.00057 0.00234 0.00291 1.01974 D45 1.01557 0.00002 0.00112 -0.00077 0.00035 1.01592 D46 -1.16820 0.00016 0.00074 0.00228 0.00302 -1.16519 D47 3.06790 -0.00001 0.00064 0.00166 0.00230 3.07020 D48 3.02884 -0.00004 0.00286 -0.01862 -0.01577 3.01307 D49 -0.14540 -0.00011 0.00336 -0.02143 -0.01807 -0.16347 D50 -1.08528 0.00003 0.00312 -0.02040 -0.01728 -1.10255 D51 2.02367 -0.00003 0.00362 -0.02320 -0.01958 2.00409 D52 0.95823 -0.00003 0.00317 -0.02066 -0.01749 0.94074 D53 -2.21601 -0.00009 0.00367 -0.02346 -0.01979 -2.23580 D54 -3.12006 -0.00006 -0.00011 -0.00014 -0.00025 -3.12031 D55 1.09856 -0.00005 -0.00008 -0.00018 -0.00026 1.09830 D56 1.00171 -0.00002 -0.00027 0.00162 0.00135 1.00306 D57 -1.06285 -0.00001 -0.00024 0.00159 0.00134 -1.06151 D58 -1.04830 0.00008 -0.00009 0.00099 0.00090 -1.04740 D59 -3.11287 0.00008 -0.00007 0.00096 0.00089 -3.11198 D60 3.10426 -0.00005 0.00060 -0.00361 -0.00301 3.10125 D61 -0.00647 0.00003 0.00013 -0.00097 -0.00084 -0.00731 Item Value Threshold Converged? Maximum Force 0.001709 0.002500 YES RMS Force 0.000274 0.001667 YES Maximum Displacement 0.052742 0.010000 NO RMS Displacement 0.008325 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532729 0.000000 3 C 1.529905 2.522240 0.000000 4 N 1.472164 2.475621 2.483914 0.000000 5 C 2.540046 1.530447 3.888207 3.001433 0.000000 6 O 2.383533 3.720309 1.362545 2.917856 4.908929 7 O 2.455983 2.851007 1.210253 3.420677 4.369660 8 S 4.166988 2.761032 5.276406 4.670889 1.839198 9 C 5.318732 4.183096 6.652912 5.548124 2.782997 10 C 6.661740 5.414302 7.927580 6.827898 4.144153 11 C 7.756808 6.653274 9.122278 7.792680 5.247513 12 N 7.219702 5.824768 8.327196 7.629381 4.767268 13 O 8.911998 7.742348 10.234171 8.904731 6.410654 14 O 7.841766 6.903844 9.278581 7.839798 5.408524 15 H 1.098046 2.164338 2.127501 2.073187 2.746547 16 H 2.153497 1.095228 2.677234 3.410425 2.170055 17 H 2.156480 1.097453 2.788162 2.718220 2.169884 18 H 2.054290 3.361754 2.674331 1.018397 3.911519 19 H 2.052357 2.717111 2.683510 1.020248 3.396276 20 H 2.800540 2.167314 4.168373 3.403635 1.097251 21 H 2.764312 2.164103 4.214870 2.643491 1.093787 22 H 3.212910 4.395386 1.878956 3.768404 5.704393 23 H 5.133898 4.225097 6.569991 5.089707 2.741308 24 H 5.587346 4.549086 6.922446 5.962512 3.142845 25 H 6.706374 5.456114 7.927503 6.722778 4.309460 26 H 8.145644 6.732947 9.230969 8.497882 5.707028 27 H 7.440669 6.090816 8.552757 7.964821 5.000194 28 H 9.590796 8.492992 10.961177 9.534166 7.099750 6 7 8 9 10 6 O 0.000000 7 O 2.252913 0.000000 8 S 6.465446 5.417481 0.000000 9 C 7.686596 7.004762 1.836488 0.000000 10 C 9.034873 8.148900 2.767815 1.527710 0.000000 11 C 10.133506 9.462640 4.152349 2.508127 1.531403 12 N 9.520309 8.376813 3.070761 2.467520 1.467087 13 O 11.295478 10.492127 5.146426 3.707726 2.382388 14 O 10.174562 9.752868 4.650235 2.830199 2.457474 15 H 2.557105 3.162083 4.470849 5.389332 6.840326 16 H 3.912026 2.729382 2.949103 4.508957 5.695986 17 H 4.069449 2.799592 2.915081 4.486569 5.502097 18 H 2.595351 3.741889 5.643904 6.438288 7.755878 19 H 3.249872 3.341471 4.819204 5.831699 6.965509 20 H 5.015413 4.791541 2.432892 2.927794 4.426850 21 H 5.101769 4.822151 2.438922 2.926633 4.214936 22 H 0.974623 2.273707 7.149439 8.482557 9.789690 23 H 7.495627 7.062410 2.426837 1.094455 2.152726 24 H 7.881754 7.335322 2.448424 1.095562 2.163999 25 H 9.063464 8.092681 2.953541 2.152587 1.096632 26 H 10.446533 9.230445 3.984176 3.355872 2.053500 27 H 9.702427 8.643089 3.431071 2.703472 2.056294 28 H 11.969415 11.284602 5.958173 4.381378 3.213310 11 12 13 14 15 11 C 0.000000 12 N 2.490426 0.000000 13 O 1.360310 2.917660 0.000000 14 O 1.210916 3.436478 2.252649 0.000000 15 H 7.812324 7.409174 9.051011 7.744347 0.000000 16 H 6.992630 5.848325 8.073077 7.269443 2.529235 17 H 6.832043 5.885150 7.790750 7.239535 3.064922 18 H 8.646573 8.590660 9.784609 8.605870 2.350724 19 H 8.007993 7.744168 9.019182 8.185585 2.928326 20 H 5.343064 5.023690 6.611750 5.290838 2.556153 21 H 5.161141 5.118556 6.297532 5.269080 3.045525 22 H 10.948172 10.194734 12.082236 11.040411 3.461983 23 H 2.730152 3.404576 3.946498 2.813936 5.198438 24 H 2.734493 2.778370 4.026600 2.708893 5.450233 25 H 2.134022 2.069285 2.575743 3.158487 7.042779 26 H 2.686670 1.017739 2.602625 3.763667 8.382513 27 H 2.714335 1.019426 3.272188 3.388905 7.492453 28 H 1.878254 3.775234 0.974673 2.275403 9.660431 16 17 18 19 20 16 H 0.000000 17 H 1.751749 0.000000 18 H 4.182156 3.655849 0.000000 19 H 3.676756 2.531969 1.635528 0.000000 20 H 2.508786 3.077102 4.142399 4.042809 0.000000 21 H 3.073365 2.533448 3.542646 2.984766 1.771446 22 H 4.454877 4.614425 3.449139 3.929932 5.858655 23 H 4.781405 4.526630 5.922776 5.391041 2.907947 24 H 4.719401 5.061361 6.779782 6.397832 2.894529 25 H 5.855907 5.337105 7.674780 6.707032 4.824805 26 H 6.770695 6.699554 9.470971 8.547113 6.015573 27 H 5.999709 6.311380 8.888393 8.192672 5.043676 28 H 8.844811 8.601243 10.370815 9.698655 7.207865 21 22 23 24 25 21 H 0.000000 22 H 5.949416 0.000000 23 H 2.477748 8.346345 0.000000 24 H 3.453424 8.694956 1.762987 0.000000 25 H 4.218338 9.789582 2.464130 3.062631 0.000000 26 H 5.987832 11.104202 4.179303 3.702358 2.359025 27 H 5.461807 10.388166 3.706746 2.593131 2.930644 28 H 6.935612 12.787539 4.506487 4.556175 3.476730 26 27 28 26 H 0.000000 27 H 1.641125 0.000000 28 H 3.463977 3.965053 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306452 0.527611 -0.170582 2 6 0 -2.119310 -0.428761 -0.011509 3 6 0 -4.632523 -0.231308 -0.091924 4 7 0 -3.242893 1.614232 0.820622 5 6 0 -0.780432 0.273191 -0.250124 6 8 0 -5.676869 0.582327 -0.414212 7 8 0 -4.793843 -1.380851 0.250478 8 16 0 0.598264 -0.916286 0.008707 9 6 0 2.000699 0.218218 -0.335915 10 6 0 3.285152 -0.316690 0.294920 11 6 0 4.447200 0.641786 0.018944 12 7 0 3.567240 -1.680652 -0.165928 13 8 0 5.558306 0.265042 0.707384 14 8 0 4.442337 1.594600 -0.728345 15 1 0 -3.267241 1.002169 -1.160007 16 1 0 -2.241026 -1.264956 -0.708279 17 1 0 -2.144535 -0.866094 0.994725 18 1 0 -4.021731 2.255200 0.680255 19 1 0 -3.347633 1.226734 1.758589 20 1 0 -0.736617 0.660878 -1.275667 21 1 0 -0.674941 1.119959 0.434147 22 1 0 -6.479953 0.042432 -0.298196 23 1 0 1.776356 1.204119 0.083015 24 1 0 2.137554 0.347849 -1.415138 25 1 0 3.155407 -0.371168 1.382486 26 1 0 4.413549 -2.032281 0.276691 27 1 0 3.725706 -1.687695 -1.172938 28 1 0 6.257001 0.895139 0.452845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9204582 0.1617449 0.1534927 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.8200776231 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76630324 A.U. after 11 cycles Convg = 0.4792D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001224012 RMS 0.000239275 Step number 14 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 7.26D-02 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00008 0.00232 0.00242 0.00288 0.00347 Eigenvalues --- 0.00538 0.00735 0.00744 0.01388 0.02794 Eigenvalues --- 0.03474 0.03962 0.03994 0.04044 0.04159 Eigenvalues --- 0.04342 0.04498 0.04727 0.04787 0.04900 Eigenvalues --- 0.04946 0.05263 0.05435 0.05730 0.05943 Eigenvalues --- 0.06798 0.06880 0.08198 0.11007 0.11169 Eigenvalues --- 0.12137 0.13666 0.13955 0.15912 0.15998 Eigenvalues --- 0.16009 0.16012 0.16105 0.17212 0.17637 Eigenvalues --- 0.18710 0.19322 0.20727 0.21572 0.21816 Eigenvalues --- 0.22207 0.24896 0.25008 0.25088 0.25632 Eigenvalues --- 0.25952 0.27198 0.27975 0.28177 0.29264 Eigenvalues --- 0.31628 0.33965 0.34208 0.34258 0.34365 Eigenvalues --- 0.34413 0.34504 0.34541 0.34565 0.34613 Eigenvalues --- 0.35803 0.37852 0.42785 0.43975 0.44031 Eigenvalues --- 0.44099 0.44996 0.58884 0.67676 0.76836 Eigenvalues --- 0.93085 0.94250 1.152551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.63311 -2.41511 0.78201 Cosine: 0.990 > 0.500 Length: 1.231 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02284508 RMS(Int)= 0.00052890 Iteration 2 RMS(Cart)= 0.00057854 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89644 0.00009 -0.00028 -0.00051 -0.00079 2.89565 R2 2.89110 0.00057 0.00172 -0.00145 0.00027 2.89137 R3 2.78199 -0.00015 0.00046 0.00157 0.00203 2.78402 R4 2.07501 -0.00007 -0.00028 -0.00069 -0.00097 2.07403 R5 2.89213 -0.00011 -0.00028 -0.00008 -0.00036 2.89176 R6 2.06968 0.00002 0.00013 0.00036 0.00048 2.07017 R7 2.07389 0.00000 0.00001 -0.00020 -0.00020 2.07369 R8 2.57484 -0.00028 0.00079 -0.00002 0.00077 2.57561 R9 2.28705 0.00064 -0.00013 0.00022 0.00008 2.28713 R10 1.92449 0.00005 0.00011 0.00019 0.00029 1.92479 R11 1.92799 0.00002 0.00009 0.00010 0.00020 1.92819 R12 3.47558 -0.00002 0.00082 0.00004 0.00086 3.47644 R13 2.07350 -0.00007 0.00000 0.00001 0.00002 2.07352 R14 2.06696 -0.00005 -0.00003 0.00006 0.00004 2.06699 R15 1.84177 0.00122 0.00233 0.00040 0.00273 1.84451 R16 3.47046 0.00007 0.00107 0.00020 0.00127 3.47172 R17 2.88695 0.00018 -0.00005 -0.00040 -0.00045 2.88651 R18 2.06822 -0.00011 -0.00005 0.00031 0.00026 2.06848 R19 2.07031 0.00004 0.00001 -0.00020 -0.00019 2.07013 R20 2.89393 0.00057 0.00177 -0.00125 0.00052 2.89445 R21 2.77239 -0.00012 0.00003 0.00127 0.00130 2.77369 R22 2.07233 -0.00002 -0.00021 -0.00057 -0.00078 2.07156 R23 2.57061 -0.00006 0.00088 -0.00016 0.00072 2.57134 R24 2.28830 0.00060 -0.00012 0.00020 0.00008 2.28838 R25 1.92325 0.00006 0.00006 0.00014 0.00019 1.92344 R26 1.92644 0.00003 0.00005 0.00007 0.00012 1.92656 R27 1.84186 0.00122 0.00233 0.00037 0.00270 1.84457 A1 1.93529 0.00006 -0.00015 0.00075 0.00058 1.93587 A2 1.93611 -0.00001 0.00007 -0.00053 -0.00048 1.93563 A3 1.91296 -0.00001 0.00116 0.00183 0.00299 1.91595 A4 1.94868 -0.00008 -0.00178 -0.00552 -0.00730 1.94137 A5 1.86677 -0.00001 0.00062 0.00351 0.00413 1.87089 A6 1.86100 0.00005 0.00017 0.00024 0.00041 1.86142 A7 1.95542 0.00017 -0.00013 -0.00019 -0.00033 1.95509 A8 1.90106 -0.00002 -0.00005 0.00022 0.00017 1.90122 A9 1.90287 -0.00010 -0.00013 -0.00014 -0.00027 1.90260 A10 1.92646 -0.00008 0.00011 -0.00038 -0.00027 1.92620 A11 1.92392 -0.00002 0.00056 0.00069 0.00125 1.92517 A12 1.85095 0.00005 -0.00037 -0.00019 -0.00057 1.85038 A13 1.93475 0.00005 -0.00072 0.00011 -0.00063 1.93412 A14 2.21587 -0.00050 -0.00029 -0.00060 -0.00091 2.21496 A15 2.13169 0.00045 0.00086 0.00019 0.00103 2.13272 A16 1.91637 0.00004 0.00021 0.00022 0.00043 1.91680 A17 1.91158 -0.00003 0.00001 -0.00030 -0.00029 1.91129 A18 1.86215 0.00001 0.00002 0.00067 0.00069 1.86284 A19 1.91475 -0.00008 0.00077 0.00032 0.00109 1.91584 A20 1.92060 0.00010 0.00016 0.00011 0.00027 1.92087 A21 1.91975 0.00002 -0.00012 -0.00028 -0.00040 1.91934 A22 1.90721 -0.00006 -0.00095 -0.00036 -0.00131 1.90590 A23 1.91808 0.00001 0.00008 0.00021 0.00029 1.91837 A24 1.88318 0.00002 0.00005 -0.00001 0.00004 1.88322 A25 1.84691 0.00091 0.00010 -0.00056 -0.00046 1.84645 A26 1.71784 0.00009 0.00019 0.00000 0.00019 1.71803 A27 1.92652 0.00039 0.00138 0.00012 0.00150 1.92802 A28 1.90511 -0.00014 -0.00022 -0.00010 -0.00031 1.90480 A29 1.93194 -0.00024 -0.00050 0.00038 -0.00011 1.93183 A30 1.90677 -0.00002 0.00000 -0.00010 -0.00009 1.90668 A31 1.92109 -0.00007 -0.00043 -0.00028 -0.00071 1.92038 A32 1.87139 0.00007 -0.00029 -0.00004 -0.00033 1.87106 A33 1.92243 0.00004 -0.00065 0.00056 -0.00009 1.92233 A34 1.93636 0.00012 0.00048 -0.00037 0.00010 1.93646 A35 1.90438 -0.00001 0.00114 0.00142 0.00256 1.90695 A36 1.95992 -0.00019 -0.00185 -0.00424 -0.00609 1.95383 A37 1.87506 -0.00003 0.00046 0.00267 0.00313 1.87819 A38 1.86303 0.00007 0.00054 0.00020 0.00074 1.86377 A39 1.93399 0.00001 -0.00065 -0.00011 -0.00077 1.93321 A40 2.21510 -0.00043 -0.00006 -0.00017 -0.00025 2.21485 A41 2.13356 0.00042 0.00066 -0.00002 0.00063 2.13418 A42 1.92249 0.00008 0.00014 0.00000 0.00014 1.92263 A43 1.92475 -0.00006 -0.00011 -0.00026 -0.00037 1.92438 A44 1.87335 -0.00000 -0.00011 0.00044 0.00034 1.87369 A45 1.84867 0.00087 -0.00005 -0.00056 -0.00060 1.84807 D1 3.02392 0.00003 0.00089 0.00728 0.00818 3.03210 D2 0.88756 0.00004 0.00087 0.00774 0.00862 0.89618 D3 -1.12486 0.00005 0.00142 0.00793 0.00935 -1.11551 D4 -1.08352 -0.00004 -0.00147 0.00029 -0.00119 -1.08470 D5 3.06331 -0.00003 -0.00149 0.00075 -0.00075 3.06257 D6 1.05089 -0.00002 -0.00095 0.00094 -0.00001 1.05087 D7 0.96691 0.00001 -0.00051 0.00139 0.00088 0.96779 D8 -1.16945 0.00002 -0.00053 0.00184 0.00132 -1.16813 D9 3.10132 0.00003 0.00002 0.00203 0.00205 3.10337 D10 -2.99627 0.00007 0.01392 0.04095 0.05488 -2.94139 D11 0.19005 0.00002 0.01761 0.04858 0.06619 0.25624 D12 1.11831 0.00010 0.01525 0.04513 0.06038 1.17868 D13 -1.97856 0.00005 0.01893 0.05277 0.07169 -1.90687 D14 -0.91133 0.00009 0.01563 0.04573 0.06137 -0.84997 D15 2.27498 0.00003 0.01932 0.05336 0.07268 2.34766 D16 3.10969 -0.00002 -0.00024 -0.00122 -0.00146 3.10823 D17 -1.13415 0.00001 -0.00008 -0.00046 -0.00055 -1.13469 D18 -1.00534 -0.00001 -0.00168 -0.00469 -0.00637 -1.01171 D19 1.03401 0.00001 -0.00153 -0.00393 -0.00545 1.02855 D20 1.02780 -0.00003 -0.00178 -0.00327 -0.00505 1.02275 D21 3.06715 -0.00001 -0.00162 -0.00252 -0.00414 3.06301 D22 3.11037 -0.00000 0.00062 -0.00027 0.00034 3.11072 D23 -1.07388 -0.00008 0.00002 -0.00045 -0.00042 -1.07431 D24 0.99854 0.00002 0.00011 -0.00056 -0.00046 0.99809 D25 -1.05098 0.00002 0.00054 -0.00039 0.00014 -1.05084 D26 1.04795 -0.00005 -0.00005 -0.00057 -0.00062 1.04732 D27 3.12037 0.00005 0.00003 -0.00068 -0.00065 3.11972 D28 0.98801 0.00002 0.00049 -0.00044 0.00004 0.98805 D29 3.08694 -0.00005 -0.00011 -0.00062 -0.00073 3.08621 D30 -1.12382 0.00005 -0.00002 -0.00073 -0.00076 -1.12458 D31 -3.09391 -0.00000 0.00350 0.00861 0.01212 -3.08179 D32 0.00548 0.00002 -0.00000 0.00138 0.00137 0.00686 D33 -3.13593 0.00003 -0.00022 0.00173 0.00151 -3.13441 D34 1.04021 0.00000 -0.00029 0.00162 0.00133 1.04154 D35 -1.02309 0.00001 0.00017 0.00172 0.00189 -1.02119 D36 2.76939 0.00007 -0.00103 -0.00210 -0.00313 2.76626 D37 0.67341 -0.00006 -0.00176 -0.00199 -0.00375 0.66966 D38 -1.38243 0.00008 -0.00097 -0.00211 -0.00309 -1.38552 D39 -3.12953 -0.00006 0.00604 -0.00583 0.00021 -3.12932 D40 0.97255 0.00008 0.00854 -0.00051 0.00803 0.98058 D41 -1.07525 -0.00008 0.00690 -0.00140 0.00550 -1.06975 D42 -1.03455 0.00000 0.00663 -0.00594 0.00069 -1.03385 D43 3.06753 0.00013 0.00914 -0.00062 0.00852 3.07605 D44 1.01974 -0.00002 0.00750 -0.00151 0.00598 1.02572 D45 1.01592 0.00003 0.00603 -0.00620 -0.00018 1.01574 D46 -1.16519 0.00016 0.00853 -0.00089 0.00764 -1.15754 D47 3.07020 0.00001 0.00689 -0.00178 0.00511 3.07532 D48 3.01307 -0.00002 -0.01183 -0.03023 -0.04206 2.97101 D49 -0.16347 -0.00010 -0.01317 -0.03992 -0.05310 -0.21657 D50 -1.10255 0.00003 -0.01302 -0.03335 -0.04637 -1.14892 D51 2.00409 -0.00006 -0.01436 -0.04305 -0.05741 1.94668 D52 0.94074 -0.00002 -0.01312 -0.03383 -0.04695 0.89379 D53 -2.23580 -0.00010 -0.01446 -0.04353 -0.05799 -2.29379 D54 -3.12031 -0.00002 -0.00094 0.00062 -0.00032 -3.12064 D55 1.09830 -0.00003 -0.00084 0.00023 -0.00060 1.09770 D56 1.00306 -0.00002 0.00089 0.00328 0.00417 1.00723 D57 -1.06151 -0.00003 0.00100 0.00289 0.00389 -1.05762 D58 -1.04740 0.00008 0.00102 0.00225 0.00327 -1.04413 D59 -3.11198 0.00007 0.00113 0.00186 0.00299 -3.10898 D60 3.10125 -0.00006 -0.00200 -0.00878 -0.01078 3.09047 D61 -0.00731 0.00004 -0.00072 0.00039 -0.00032 -0.00763 Item Value Threshold Converged? Maximum Force 0.001224 0.002500 YES RMS Force 0.000239 0.001667 YES Maximum Displacement 0.156328 0.010000 NO RMS Displacement 0.022836 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532313 0.000000 3 C 1.530046 2.522519 0.000000 4 N 1.473241 2.475748 2.478739 0.000000 5 C 2.539262 1.530255 3.888514 3.001341 0.000000 6 O 2.383463 3.715785 1.362954 2.943427 4.903204 7 O 2.455602 2.857862 1.210297 3.388983 4.376368 8 S 4.167457 2.762312 5.278287 4.671401 1.839652 9 C 5.318888 4.184497 6.654713 5.547664 2.784080 10 C 6.661665 5.415945 7.928808 6.825968 4.144975 11 C 7.755500 6.654149 9.122421 7.789279 5.247787 12 N 7.227090 5.834125 8.338074 7.634973 4.773642 13 O 8.897807 7.734009 10.222399 8.879583 6.401222 14 O 7.854495 6.914597 9.291118 7.859846 5.420189 15 H 1.097532 2.165773 2.130362 2.074046 2.748571 16 H 2.153444 1.095485 2.681551 3.411111 2.169885 17 H 2.155835 1.097348 2.783746 2.717716 2.170541 18 H 2.055650 3.362141 2.670683 1.018553 3.910960 19 H 2.053186 2.717343 2.674171 1.020354 3.396990 20 H 2.800188 2.167349 4.171545 3.404603 1.097260 21 H 2.762970 2.163657 4.212218 2.642316 1.093807 22 H 3.213779 4.394377 1.880035 3.780702 5.702417 23 H 5.131493 4.224379 6.568025 5.086888 2.740549 24 H 5.589563 4.552146 6.927949 5.964467 3.145583 25 H 6.706444 5.457210 7.926622 6.721626 4.310707 26 H 8.152358 6.741605 9.240856 8.502371 5.712666 27 H 7.450088 6.102802 8.567886 7.971506 5.007975 28 H 9.581652 8.488808 10.954069 9.516443 7.094834 6 7 8 9 10 6 O 0.000000 7 O 2.253955 0.000000 8 S 6.460078 5.428582 0.000000 9 C 7.680772 7.014857 1.837157 0.000000 10 C 9.031904 8.155209 2.769630 1.527473 0.000000 11 C 10.128796 9.467994 4.153978 2.508077 1.531678 12 N 9.520346 8.401428 3.078438 2.467968 1.467775 13 O 11.280771 10.484196 5.145681 3.704507 2.382294 14 O 10.180627 9.770995 4.654257 2.834901 2.457615 15 H 2.535624 3.181459 4.473730 5.392429 6.843215 16 H 3.894602 2.764658 2.950369 4.511018 5.699181 17 H 4.076351 2.780712 2.917671 4.488962 5.504696 18 H 2.628513 3.711345 5.644143 6.436927 7.753010 19 H 3.285974 3.288053 4.820636 5.832322 6.964570 20 H 5.000125 4.812834 2.432280 2.928436 4.427470 21 H 5.105736 4.812051 2.439572 2.926891 4.214057 22 H 0.976070 2.275083 7.148714 8.481223 9.790219 23 H 7.492293 7.061409 2.427293 1.094591 2.152550 24 H 7.870856 7.358152 2.448876 1.095463 2.163200 25 H 9.066964 8.087131 2.954763 2.153957 1.096221 26 H 10.448110 9.251434 3.990985 3.356356 2.054282 27 H 9.699311 8.680427 3.440755 2.703484 2.056699 28 H 11.958836 11.281407 5.959501 4.380746 3.214193 11 12 13 14 15 11 C 0.000000 12 N 2.486129 0.000000 13 O 1.360693 2.936131 0.000000 14 O 1.210959 3.411791 2.253414 0.000000 15 H 7.813939 7.418270 9.042927 7.757091 0.000000 16 H 6.995224 5.859188 8.073678 7.274203 2.530829 17 H 6.834023 5.896596 7.779863 7.254409 3.065482 18 H 8.641671 8.595378 9.757115 8.625158 2.350381 19 H 8.005847 7.751422 8.992281 8.209135 2.928740 20 H 5.343120 5.027826 6.607216 5.297277 2.558993 21 H 5.159484 5.123195 6.277398 5.288905 3.046438 22 H 10.946947 10.201332 12.070657 11.049859 3.451472 23 H 2.729658 3.405419 3.930301 2.835627 5.198431 24 H 2.733604 2.774500 4.033409 2.698631 5.455745 25 H 2.136311 2.070127 2.558818 3.174723 7.045798 26 H 2.682877 1.017841 2.625765 3.739190 8.391049 27 H 2.706746 1.019490 3.299077 3.346784 7.503479 28 H 1.879201 3.783546 0.976102 2.276202 9.656472 16 17 18 19 20 16 H 0.000000 17 H 1.751496 0.000000 18 H 4.183287 3.655882 0.000000 19 H 3.677150 2.531552 1.636157 0.000000 20 H 2.508524 3.077637 4.142625 4.044295 0.000000 21 H 3.073121 2.534225 3.540677 2.985212 1.771495 22 H 4.447390 4.618986 3.464783 3.947790 5.851762 23 H 4.781215 4.527587 5.918603 5.390029 2.906344 24 H 4.722941 5.064910 6.780847 6.400526 2.897247 25 H 5.857718 5.339008 7.672983 6.706710 4.826074 26 H 6.781182 6.710241 9.474604 8.553204 6.019361 27 H 6.014400 6.325341 8.893965 8.201086 5.049008 28 H 8.847382 8.595588 10.350615 9.680099 7.206312 21 22 23 24 25 21 H 0.000000 22 H 5.951885 0.000000 23 H 2.476465 8.344828 0.000000 24 H 3.455305 8.691741 1.762802 0.000000 25 H 4.219174 9.793294 2.468149 3.063109 0.000000 26 H 5.991598 11.111584 4.180167 3.699324 2.359051 27 H 5.466507 10.394541 3.705241 2.588216 2.931053 28 H 6.922644 12.780028 4.497176 4.561958 3.468995 26 27 28 26 H 0.000000 27 H 1.641463 0.000000 28 H 3.473764 3.977454 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305963 0.529229 -0.168239 2 6 0 -2.120815 -0.430515 -0.018918 3 6 0 -4.634140 -0.225822 -0.085266 4 7 0 -3.240478 1.605517 0.835632 5 6 0 -0.781149 0.271713 -0.250976 6 8 0 -5.670325 0.573501 -0.466116 7 8 0 -4.804225 -1.355565 0.314197 8 16 0 0.597519 -0.921273 -0.005257 9 6 0 2.001071 0.216855 -0.336699 10 6 0 3.285142 -0.321615 0.291302 11 6 0 4.446308 0.641230 0.025481 12 7 0 3.575910 -1.677622 -0.189389 13 8 0 5.540714 0.289863 0.753699 14 8 0 4.457391 1.570059 -0.751420 15 1 0 -3.269376 1.014205 -1.152127 16 1 0 -2.243818 -1.259619 -0.724285 17 1 0 -2.147528 -0.878405 0.982508 18 1 0 -4.017213 2.250626 0.701597 19 1 0 -3.346780 1.207663 1.769192 20 1 0 -0.736620 0.669171 -1.272751 21 1 0 -0.674811 1.111737 0.441458 22 1 0 -6.478355 0.042326 -0.333251 23 1 0 1.775051 1.199120 0.090149 24 1 0 2.140181 0.356103 -1.414335 25 1 0 3.154584 -0.391953 1.377445 26 1 0 4.422230 -2.032024 0.251228 27 1 0 3.738132 -1.668169 -1.195845 28 1 0 6.244818 0.915022 0.496429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9136993 0.1615542 0.1536036 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.5434383133 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76634611 A.U. after 12 cycles Convg = 0.4707D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000955107 RMS 0.000196618 Step number 15 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 2.05D-01 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00004 0.00232 0.00242 0.00287 0.00356 Eigenvalues --- 0.00548 0.00738 0.00751 0.01388 0.03038 Eigenvalues --- 0.03477 0.03973 0.03994 0.04100 0.04151 Eigenvalues --- 0.04339 0.04523 0.04726 0.04799 0.04850 Eigenvalues --- 0.04939 0.05246 0.05406 0.05721 0.05965 Eigenvalues --- 0.06811 0.06977 0.08198 0.11010 0.11174 Eigenvalues --- 0.12132 0.13676 0.13968 0.15908 0.15996 Eigenvalues --- 0.16009 0.16016 0.16094 0.17187 0.17633 Eigenvalues --- 0.18571 0.19152 0.20672 0.21368 0.21616 Eigenvalues --- 0.22208 0.24684 0.24988 0.25047 0.25633 Eigenvalues --- 0.26050 0.27043 0.27959 0.28225 0.29177 Eigenvalues --- 0.32009 0.33324 0.34210 0.34246 0.34361 Eigenvalues --- 0.34429 0.34504 0.34532 0.34560 0.34603 Eigenvalues --- 0.35799 0.37850 0.42045 0.43958 0.44034 Eigenvalues --- 0.44086 0.44469 0.54203 0.76836 0.90749 Eigenvalues --- 0.94188 0.97138 1.546991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.00645 0.36196 -0.87095 0.50254 Cosine: 0.996 > 0.500 Length: 0.933 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01583006 RMS(Int)= 0.00026333 Iteration 2 RMS(Cart)= 0.00029097 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89565 0.00021 0.00005 -0.00034 -0.00029 2.89536 R2 2.89137 0.00021 0.00101 -0.00159 -0.00058 2.89079 R3 2.78402 -0.00043 -0.00025 0.00140 0.00115 2.78517 R4 2.07403 -0.00007 0.00002 -0.00070 -0.00068 2.07335 R5 2.89176 -0.00005 -0.00012 0.00003 -0.00009 2.89168 R6 2.07017 0.00001 -0.00003 0.00037 0.00034 2.07051 R7 2.07369 -0.00002 0.00004 -0.00022 -0.00018 2.07351 R8 2.57561 -0.00064 0.00011 0.00045 0.00056 2.57617 R9 2.28713 0.00065 -0.00000 0.00011 0.00011 2.28724 R10 1.92479 -0.00002 0.00000 0.00014 0.00014 1.92493 R11 1.92819 -0.00004 0.00001 0.00006 0.00007 1.92826 R12 3.47644 -0.00019 0.00021 0.00006 0.00027 3.47670 R13 2.07352 -0.00010 -0.00003 0.00002 -0.00002 2.07351 R14 2.06699 -0.00006 -0.00004 0.00004 0.00001 2.06700 R15 1.84451 -0.00002 0.00078 0.00011 0.00089 1.84540 R16 3.47172 -0.00017 0.00028 0.00021 0.00049 3.47222 R17 2.88651 0.00013 0.00008 -0.00026 -0.00018 2.88633 R18 2.06848 -0.00010 -0.00012 0.00033 0.00021 2.06869 R19 2.07013 0.00004 0.00006 -0.00023 -0.00017 2.06996 R20 2.89445 0.00031 0.00099 -0.00127 -0.00027 2.89418 R21 2.77369 -0.00029 -0.00030 0.00102 0.00072 2.77442 R22 2.07156 -0.00001 0.00004 -0.00057 -0.00053 2.07103 R23 2.57134 -0.00034 0.00021 0.00031 0.00051 2.57185 R24 2.28838 0.00058 -0.00000 0.00008 0.00008 2.28846 R25 1.92344 0.00002 0.00000 0.00008 0.00009 1.92353 R26 1.92656 0.00001 0.00000 0.00004 0.00005 1.92660 R27 1.84457 -0.00003 0.00079 0.00008 0.00086 1.84543 A1 1.93587 0.00004 -0.00022 0.00061 0.00039 1.93626 A2 1.93563 -0.00004 0.00010 -0.00047 -0.00037 1.93526 A3 1.91595 -0.00004 0.00001 0.00172 0.00173 1.91768 A4 1.94137 -0.00003 0.00050 -0.00555 -0.00505 1.93632 A5 1.87089 0.00000 -0.00051 0.00352 0.00301 1.87390 A6 1.86142 0.00008 0.00010 0.00039 0.00049 1.86191 A7 1.95509 0.00031 0.00009 0.00005 0.00013 1.95523 A8 1.90122 -0.00006 -0.00005 -0.00000 -0.00005 1.90118 A9 1.90260 -0.00013 -0.00010 -0.00010 -0.00020 1.90239 A10 1.92620 -0.00014 0.00005 -0.00058 -0.00053 1.92567 A11 1.92517 -0.00008 0.00002 0.00076 0.00077 1.92595 A12 1.85038 0.00010 -0.00002 -0.00014 -0.00016 1.85023 A13 1.93412 0.00028 -0.00020 0.00016 -0.00004 1.93408 A14 2.21496 -0.00060 -0.00024 -0.00060 -0.00084 2.21412 A15 2.13272 0.00033 0.00045 0.00008 0.00054 2.13326 A16 1.91680 0.00004 0.00007 0.00037 0.00045 1.91725 A17 1.91129 -0.00005 0.00006 -0.00023 -0.00017 1.91112 A18 1.86284 0.00004 -0.00007 0.00071 0.00064 1.86348 A19 1.91584 -0.00030 0.00005 0.00023 0.00027 1.91611 A20 1.92087 0.00009 0.00012 0.00004 0.00016 1.92103 A21 1.91934 0.00011 0.00008 -0.00027 -0.00019 1.91916 A22 1.90590 0.00008 -0.00034 -0.00012 -0.00045 1.90545 A23 1.91837 0.00002 -0.00004 0.00021 0.00017 1.91853 A24 1.88322 -0.00000 0.00013 -0.00009 0.00004 1.88326 A25 1.84645 0.00096 0.00080 -0.00075 0.00004 1.84650 A26 1.71803 0.00006 0.00006 0.00016 0.00022 1.71825 A27 1.92802 0.00014 0.00056 0.00010 0.00066 1.92868 A28 1.90480 -0.00009 -0.00002 -0.00028 -0.00031 1.90449 A29 1.93183 -0.00016 -0.00054 0.00070 0.00016 1.93199 A30 1.90668 0.00005 0.00009 -0.00017 -0.00009 1.90659 A31 1.92038 -0.00002 -0.00012 -0.00031 -0.00043 1.91995 A32 1.87106 0.00008 0.00003 -0.00005 -0.00002 1.87103 A33 1.92233 0.00016 -0.00035 0.00065 0.00029 1.92263 A34 1.93646 -0.00003 0.00030 -0.00041 -0.00011 1.93635 A35 1.90695 -0.00004 0.00015 0.00130 0.00145 1.90840 A36 1.95383 -0.00015 0.00016 -0.00449 -0.00433 1.94950 A37 1.87819 -0.00005 -0.00052 0.00291 0.00240 1.88059 A38 1.86377 0.00010 0.00026 0.00026 0.00052 1.86429 A39 1.93321 0.00015 -0.00019 -0.00006 -0.00025 1.93296 A40 2.21485 -0.00046 -0.00021 -0.00006 -0.00026 2.21459 A41 2.13418 0.00032 0.00041 -0.00008 0.00034 2.13452 A42 1.92263 0.00008 0.00009 0.00011 0.00020 1.92284 A43 1.92438 -0.00006 -0.00002 -0.00013 -0.00015 1.92423 A44 1.87369 0.00002 -0.00010 0.00055 0.00045 1.87414 A45 1.84807 0.00092 0.00071 -0.00070 0.00001 1.84808 D1 3.03210 0.00002 -0.00059 0.00584 0.00525 3.03735 D2 0.89618 0.00004 -0.00068 0.00654 0.00586 0.90204 D3 -1.11551 0.00003 -0.00058 0.00676 0.00618 -1.10933 D4 -1.08470 -0.00003 -0.00003 -0.00122 -0.00125 -1.08595 D5 3.06257 -0.00000 -0.00012 -0.00052 -0.00064 3.06193 D6 1.05087 -0.00002 -0.00002 -0.00030 -0.00032 1.05056 D7 0.96779 0.00002 0.00016 0.00004 0.00020 0.96799 D8 -1.16813 0.00004 0.00007 0.00074 0.00081 -1.16732 D9 3.10337 0.00003 0.00017 0.00096 0.00113 3.10450 D10 -2.94139 0.00014 -0.00383 0.04348 0.03966 -2.90173 D11 0.25624 -0.00002 -0.00438 0.05056 0.04617 0.30241 D12 1.17868 0.00019 -0.00417 0.04766 0.04349 1.22217 D13 -1.90687 0.00002 -0.00472 0.05473 0.05001 -1.85687 D14 -0.84997 0.00011 -0.00425 0.04811 0.04386 -0.80611 D15 2.34766 -0.00005 -0.00480 0.05518 0.05038 2.39804 D16 3.10823 -0.00005 0.00003 -0.00192 -0.00189 3.10633 D17 -1.13469 -0.00001 0.00002 -0.00097 -0.00096 -1.13565 D18 -1.01171 -0.00005 0.00019 -0.00548 -0.00529 -1.01700 D19 1.02855 -0.00001 0.00018 -0.00453 -0.00435 1.02420 D20 1.02275 -0.00002 -0.00010 -0.00398 -0.00408 1.01867 D21 3.06301 0.00002 -0.00011 -0.00303 -0.00314 3.05987 D22 3.11072 -0.00004 0.00013 0.00022 0.00035 3.11107 D23 -1.07431 -0.00007 -0.00018 0.00025 0.00006 -1.07424 D24 0.99809 0.00005 0.00010 -0.00001 0.00009 0.99818 D25 -1.05084 -0.00001 0.00017 -0.00015 0.00002 -1.05082 D26 1.04732 -0.00004 -0.00014 -0.00013 -0.00027 1.04705 D27 3.11972 0.00008 0.00014 -0.00038 -0.00024 3.11947 D28 0.98805 -0.00002 0.00019 -0.00021 -0.00002 0.98803 D29 3.08621 -0.00006 -0.00012 -0.00019 -0.00031 3.08590 D30 -1.12458 0.00007 0.00016 -0.00044 -0.00028 -1.12486 D31 -3.08179 -0.00008 -0.00072 0.00839 0.00768 -3.07411 D32 0.00686 0.00005 -0.00021 0.00168 0.00147 0.00832 D33 -3.13441 0.00000 0.00009 -0.00131 -0.00122 -3.13563 D34 1.04154 0.00002 0.00012 -0.00142 -0.00130 1.04024 D35 -1.02119 -0.00004 0.00019 -0.00137 -0.00117 -1.02237 D36 2.76626 0.00009 0.00026 0.00100 0.00127 2.76753 D37 0.66966 0.00000 -0.00017 0.00134 0.00116 0.67082 D38 -1.38552 0.00006 0.00013 0.00116 0.00128 -1.38423 D39 -3.12932 -0.00008 0.00325 -0.00547 -0.00223 -3.13155 D40 0.98058 0.00001 0.00309 0.00011 0.00320 0.98378 D41 -1.06975 -0.00007 0.00250 -0.00076 0.00174 -1.06801 D42 -1.03385 -0.00007 0.00362 -0.00587 -0.00225 -1.03611 D43 3.07605 0.00002 0.00346 -0.00029 0.00317 3.07922 D44 1.02572 -0.00006 0.00288 -0.00116 0.00171 1.02743 D45 1.01574 0.00004 0.00363 -0.00622 -0.00258 1.01316 D46 -1.15754 0.00013 0.00348 -0.00063 0.00284 -1.15470 D47 3.07532 0.00005 0.00289 -0.00151 0.00138 3.07670 D48 2.97101 -0.00008 0.00287 -0.03468 -0.03182 2.93919 D49 -0.21657 0.00001 0.00350 -0.03932 -0.03582 -0.25238 D50 -1.14892 -0.00011 0.00310 -0.03793 -0.03483 -1.18375 D51 1.94668 -0.00002 0.00374 -0.04257 -0.03883 1.90786 D52 0.89379 -0.00010 0.00318 -0.03835 -0.03517 0.85862 D53 -2.29379 -0.00001 0.00381 -0.04298 -0.03916 -2.33296 D54 -3.12064 0.00006 -0.00044 0.00131 0.00087 -3.11977 D55 1.09770 0.00003 -0.00036 0.00064 0.00028 1.09798 D56 1.00723 -0.00002 -0.00032 0.00402 0.00370 1.01093 D57 -1.05762 -0.00005 -0.00024 0.00336 0.00311 -1.05451 D58 -1.04413 0.00006 0.00007 0.00280 0.00287 -1.04126 D59 -3.10898 0.00002 0.00014 0.00214 0.00228 -3.10670 D60 3.09047 0.00003 0.00069 -0.00648 -0.00579 3.08468 D61 -0.00763 -0.00003 0.00010 -0.00210 -0.00199 -0.00962 Item Value Threshold Converged? Maximum Force 0.000955 0.002500 YES RMS Force 0.000197 0.001667 YES Maximum Displacement 0.103482 0.010000 NO RMS Displacement 0.015830 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532159 0.000000 3 C 1.529739 2.522476 0.000000 4 N 1.473847 2.475797 2.474689 0.000000 5 C 2.539211 1.530209 3.888672 3.001967 0.000000 6 O 2.383405 3.711660 1.363248 2.962539 4.898967 7 O 2.454864 2.863299 1.210355 3.365652 4.381198 8 S 4.167664 2.762656 5.278729 4.672009 1.839792 9 C 5.319424 4.185113 6.655487 5.549352 2.784649 10 C 6.662997 5.417370 7.930001 6.828499 4.146010 11 C 7.757113 6.655655 9.123840 7.793023 5.249042 12 N 7.229701 5.837274 8.341499 7.638907 4.775920 13 O 8.889792 7.728610 10.215042 8.867379 6.394920 14 O 7.866361 6.923301 9.301580 7.880421 5.429883 15 H 1.097171 2.166634 2.132094 2.074671 2.750064 16 H 2.153408 1.095665 2.684221 3.411448 2.169600 17 H 2.155478 1.097252 2.780657 2.717192 2.170991 18 H 2.056549 3.362428 2.668280 1.018628 3.910968 19 H 2.053632 2.717701 2.667053 1.020391 3.398548 20 H 2.800300 2.167420 4.173522 3.405832 1.097252 21 H 2.762856 2.163482 4.210738 2.642750 1.093810 22 H 3.213906 4.392707 1.880658 3.789952 5.700503 23 H 5.132608 4.225359 6.568678 5.089108 2.741404 24 H 5.588958 4.551867 6.928632 5.965282 3.145492 25 H 6.710193 5.460499 7.929165 6.726701 4.313490 26 H 8.154993 6.744584 9.243968 8.506385 5.714783 27 H 7.452336 6.106145 8.572018 7.974793 5.010275 28 H 9.577408 8.486326 10.950141 9.509960 7.091780 6 7 8 9 10 6 O 0.000000 7 O 2.254599 0.000000 8 S 6.454702 5.436104 0.000000 9 C 7.676041 7.021443 1.837418 0.000000 10 C 9.029909 8.160050 2.770405 1.527379 0.000000 11 C 10.127070 9.472641 4.154612 2.508138 1.531534 12 N 9.515339 8.414623 3.081452 2.468107 1.468159 13 O 11.271815 10.479066 5.144275 3.701713 2.382187 14 O 10.186812 9.784881 4.657031 2.838915 2.457362 15 H 2.521116 3.193819 4.475401 5.394200 6.845401 16 H 3.880489 2.790036 2.950361 4.510801 5.699607 17 H 4.080235 2.769222 2.918706 4.490752 5.507754 18 H 2.654467 3.688983 5.644382 6.437611 7.754614 19 H 3.311647 3.249635 4.822237 5.835615 6.969096 20 H 4.989118 4.827197 2.432045 2.927900 4.427019 21 H 5.109420 4.805248 2.439830 2.928252 4.216068 22 H 0.976542 2.276105 7.146422 8.479192 9.790293 23 H 7.492557 7.062292 2.427365 1.094702 2.152486 24 H 7.859626 7.370933 2.449173 1.095375 2.162741 25 H 9.072346 8.086921 2.955890 2.154731 1.095942 26 H 10.444610 9.262405 3.993333 3.356591 2.054793 27 H 9.689749 8.699850 3.444924 2.703654 2.056952 28 H 11.953126 11.279558 5.959425 4.379808 3.214386 11 12 13 14 15 11 C 0.000000 12 N 2.482683 0.000000 13 O 1.360965 2.950560 0.000000 14 O 1.211003 3.394082 2.253903 0.000000 15 H 7.816047 7.421174 9.037465 7.767663 0.000000 16 H 6.995128 5.861107 8.071894 7.275982 2.531677 17 H 6.837568 5.902001 7.774172 7.266942 3.065757 18 H 8.644221 8.598422 9.743148 8.645119 2.350096 19 H 8.012055 7.757581 8.980729 8.233412 2.929004 20 H 5.342362 5.027731 6.602427 5.301750 2.560961 21 H 5.162524 5.126457 6.266364 5.307390 3.047519 22 H 10.947071 10.200363 12.063374 11.057722 3.443682 23 H 2.730829 3.405777 3.918456 2.853522 5.200715 24 H 2.732157 2.772825 4.037332 2.691342 5.456471 25 H 2.137774 2.070640 2.546635 3.185117 7.050248 26 H 2.680251 1.017886 2.644710 3.721860 8.393978 27 H 2.700935 1.019513 3.319307 3.317252 7.505961 28 H 1.879772 3.790483 0.976559 2.276964 9.654183 16 17 18 19 20 16 H 0.000000 17 H 1.751461 0.000000 18 H 4.184022 3.655984 0.000000 19 H 3.677444 2.531373 1.636638 0.000000 20 H 2.508158 3.077982 4.142937 4.046148 0.000000 21 H 3.072883 2.534732 3.540184 2.987195 1.771516 22 H 4.440314 4.621606 3.477607 3.960698 5.846062 23 H 4.781494 4.529655 5.919638 5.394018 2.906310 24 H 4.721795 5.065734 6.780466 6.402783 2.896010 25 H 5.859700 5.343949 7.677424 6.713893 4.827411 26 H 6.782885 6.715483 9.477833 8.559514 6.019274 27 H 6.016944 6.330913 8.896085 8.206564 5.048763 28 H 8.846841 8.593477 10.342385 9.674852 7.203754 21 22 23 24 25 21 H 0.000000 22 H 5.954164 0.000000 23 H 2.478140 8.345854 0.000000 24 H 3.455931 8.685294 1.762804 0.000000 25 H 4.223391 9.798798 2.469799 3.063285 0.000000 26 H 5.994834 11.111570 4.180636 3.698240 2.358847 27 H 5.469218 10.390744 3.704848 2.586353 2.931303 28 H 6.916897 12.775852 4.490545 4.565279 3.462470 26 27 28 26 H 0.000000 27 H 1.641791 0.000000 28 H 3.482742 3.987724 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306317 0.530889 -0.165932 2 6 0 -2.121548 -0.430001 -0.022670 3 6 0 -4.634797 -0.222987 -0.082793 4 7 0 -3.242228 1.598739 0.847880 5 6 0 -0.781501 0.273627 -0.247886 6 8 0 -5.665092 0.562938 -0.506182 7 8 0 -4.810820 -1.337846 0.354315 8 16 0 0.597025 -0.921408 -0.010410 9 6 0 2.001282 0.218611 -0.333711 10 6 0 3.285840 -0.324826 0.288762 11 6 0 4.447658 0.638089 0.026900 12 7 0 3.578304 -1.675680 -0.206364 13 8 0 5.529932 0.304436 0.781609 14 8 0 4.470340 1.550350 -0.769211 15 1 0 -3.270334 1.023990 -1.145391 16 1 0 -2.243623 -1.253478 -0.735036 17 1 0 -2.150112 -0.886071 0.974900 18 1 0 -4.017492 2.246474 0.717466 19 1 0 -3.351086 1.192660 1.777637 20 1 0 -0.735613 0.678960 -1.266493 21 1 0 -0.675877 1.108227 0.451189 22 1 0 -6.475921 0.037508 -0.364360 23 1 0 1.775792 1.197592 0.101170 24 1 0 2.139902 0.366478 -1.410171 25 1 0 3.157228 -0.405894 1.374108 26 1 0 4.424545 -2.034272 0.231106 27 1 0 3.740870 -1.655180 -1.212624 28 1 0 6.238220 0.924673 0.522181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111329 0.1613839 0.1536729 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.3888300102 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76637155 A.U. after 11 cycles Convg = 0.6360D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000931256 RMS 0.000220720 Step number 16 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.44D-01 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00010 0.00231 0.00242 0.00292 0.00357 Eigenvalues --- 0.00550 0.00738 0.00752 0.01388 0.03064 Eigenvalues --- 0.03476 0.03982 0.03997 0.04142 0.04177 Eigenvalues --- 0.04342 0.04476 0.04714 0.04742 0.04804 Eigenvalues --- 0.04934 0.05239 0.05370 0.05701 0.05956 Eigenvalues --- 0.06812 0.07064 0.08195 0.10964 0.11158 Eigenvalues --- 0.12111 0.13587 0.13959 0.15496 0.15916 Eigenvalues --- 0.16003 0.16014 0.16065 0.16386 0.17594 Eigenvalues --- 0.17814 0.18694 0.19921 0.20742 0.21539 Eigenvalues --- 0.22179 0.24107 0.24985 0.25037 0.25633 Eigenvalues --- 0.25970 0.26884 0.27938 0.28262 0.28673 Eigenvalues --- 0.31230 0.32743 0.34211 0.34241 0.34353 Eigenvalues --- 0.34434 0.34505 0.34526 0.34559 0.34604 Eigenvalues --- 0.35767 0.37831 0.39736 0.43793 0.44024 Eigenvalues --- 0.44044 0.44173 0.48064 0.76836 0.91844 Eigenvalues --- 0.94207 1.00969 1.367481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 4.06083 -3.83916 -2.11284 2.12592 3.31485 DIIS coeff's: -6.04565 3.49604 Cosine: 0.663 > 0.500 Length: 1.999 GDIIS step was calculated using 7 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01665426 RMS(Int)= 0.00026356 Iteration 2 RMS(Cart)= 0.00030897 RMS(Int)= 0.00002109 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89536 0.00025 0.00072 -0.00034 0.00038 2.89574 R2 2.89079 0.00013 0.00049 -0.00040 0.00009 2.89088 R3 2.78517 -0.00055 -0.00096 0.00107 0.00012 2.78529 R4 2.07335 -0.00006 -0.00035 -0.00040 -0.00075 2.07260 R5 2.89168 -0.00005 -0.00013 -0.00010 -0.00023 2.89145 R6 2.07051 0.00001 0.00012 0.00021 0.00033 2.07083 R7 2.07351 -0.00002 -0.00012 -0.00005 -0.00017 2.07334 R8 2.57617 -0.00091 -0.00041 -0.00122 -0.00163 2.57454 R9 2.28724 0.00065 0.00047 0.00028 0.00075 2.28798 R10 1.92493 -0.00004 -0.00006 0.00011 0.00005 1.92498 R11 1.92826 -0.00007 -0.00011 0.00001 -0.00011 1.92815 R12 3.47670 -0.00025 -0.00048 0.00032 -0.00016 3.47655 R13 2.07351 -0.00010 -0.00025 0.00007 -0.00018 2.07333 R14 2.06700 -0.00006 -0.00023 0.00020 -0.00003 2.06697 R15 1.84540 -0.00040 0.00002 0.00071 0.00073 1.84613 R16 3.47222 -0.00028 -0.00039 0.00045 0.00006 3.47228 R17 2.88633 0.00010 0.00033 -0.00027 0.00006 2.88639 R18 2.06869 -0.00009 -0.00021 0.00025 0.00004 2.06873 R19 2.06996 0.00005 0.00006 -0.00010 -0.00004 2.06992 R20 2.89418 0.00023 0.00089 -0.00048 0.00041 2.89459 R21 2.77442 -0.00031 -0.00070 0.00083 0.00013 2.77455 R22 2.07103 -0.00001 -0.00015 -0.00034 -0.00050 2.07053 R23 2.57185 -0.00057 -0.00005 -0.00109 -0.00114 2.57071 R24 2.28846 0.00057 0.00037 0.00021 0.00059 2.28905 R25 1.92353 0.00001 0.00001 0.00004 0.00005 1.92357 R26 1.92660 -0.00000 -0.00003 0.00003 -0.00001 1.92659 R27 1.84543 -0.00041 0.00000 0.00066 0.00067 1.84609 A1 1.93626 0.00002 -0.00060 0.00051 -0.00000 1.93626 A2 1.93526 -0.00008 -0.00001 -0.00093 -0.00090 1.93436 A3 1.91768 -0.00005 -0.00001 0.00061 0.00064 1.91832 A4 1.93632 0.00005 -0.00118 -0.00184 -0.00303 1.93329 A5 1.87390 -0.00001 0.00045 0.00183 0.00232 1.87621 A6 1.86191 0.00008 0.00128 -0.00009 0.00116 1.86306 A7 1.95523 0.00033 0.00138 -0.00046 0.00092 1.95615 A8 1.90118 -0.00007 -0.00051 0.00054 0.00003 1.90121 A9 1.90239 -0.00014 -0.00053 -0.00055 -0.00107 1.90132 A10 1.92567 -0.00015 -0.00119 0.00030 -0.00089 1.92478 A11 1.92595 -0.00010 0.00016 0.00004 0.00021 1.92615 A12 1.85023 0.00012 0.00064 0.00015 0.00079 1.85102 A13 1.93408 0.00042 0.00061 0.00168 0.00239 1.93646 A14 2.21412 -0.00069 -0.00244 -0.00157 -0.00392 2.21020 A15 2.13326 0.00028 0.00169 -0.00038 0.00141 2.13467 A16 1.91725 0.00005 0.00077 0.00048 0.00125 1.91850 A17 1.91112 -0.00007 0.00005 -0.00086 -0.00080 1.91032 A18 1.86348 0.00004 0.00063 -0.00001 0.00062 1.86410 A19 1.91611 -0.00038 -0.00155 0.00052 -0.00103 1.91508 A20 1.92103 0.00009 0.00060 -0.00027 0.00033 1.92136 A21 1.91916 0.00015 0.00056 -0.00012 0.00044 1.91960 A22 1.90545 0.00013 -0.00010 -0.00015 -0.00025 1.90519 A23 1.91853 0.00003 -0.00020 0.00018 -0.00001 1.91852 A24 1.88326 -0.00001 0.00073 -0.00018 0.00055 1.88381 A25 1.84650 0.00093 0.00442 -0.00135 0.00307 1.84957 A26 1.71825 -0.00002 0.00025 -0.00030 -0.00006 1.71820 A27 1.92868 0.00004 0.00067 0.00033 0.00099 1.92968 A28 1.90449 -0.00005 -0.00014 -0.00023 -0.00037 1.90412 A29 1.93199 -0.00014 -0.00173 0.00072 -0.00102 1.93097 A30 1.90659 0.00006 0.00053 -0.00044 0.00009 1.90668 A31 1.91995 0.00002 -0.00031 -0.00030 -0.00061 1.91934 A32 1.87103 0.00008 0.00101 -0.00009 0.00092 1.87195 A33 1.92263 0.00016 0.00012 -0.00015 0.00002 1.92265 A34 1.93635 -0.00010 0.00031 -0.00044 -0.00009 1.93625 A35 1.90840 -0.00003 0.00040 0.00067 0.00109 1.90949 A36 1.94950 -0.00006 -0.00167 -0.00203 -0.00370 1.94580 A37 1.88059 -0.00007 -0.00024 0.00202 0.00179 1.88238 A38 1.86429 0.00010 0.00103 0.00007 0.00107 1.86536 A39 1.93296 0.00022 -0.00006 0.00126 0.00121 1.93418 A40 2.21459 -0.00050 -0.00166 -0.00104 -0.00268 2.21191 A41 2.13452 0.00029 0.00161 -0.00038 0.00124 2.13577 A42 1.92284 0.00009 0.00084 -0.00006 0.00078 1.92361 A43 1.92423 -0.00006 0.00002 -0.00031 -0.00030 1.92393 A44 1.87414 0.00002 0.00057 0.00002 0.00059 1.87473 A45 1.84808 0.00090 0.00424 -0.00135 0.00290 1.85098 D1 3.03735 -0.00000 0.00053 0.00871 0.00922 3.04657 D2 0.90204 0.00002 0.00148 0.00825 0.00972 0.91176 D3 -1.10933 -0.00001 0.00128 0.00808 0.00934 -1.09999 D4 -1.08595 0.00001 -0.00136 0.00603 0.00468 -1.08127 D5 3.06193 0.00003 -0.00041 0.00558 0.00518 3.06711 D6 1.05056 0.00000 -0.00061 0.00540 0.00480 1.05536 D7 0.96799 0.00003 0.00021 0.00574 0.00595 0.97394 D8 -1.16732 0.00005 0.00116 0.00528 0.00645 -1.16086 D9 3.10450 0.00002 0.00096 0.00511 0.00607 3.11057 D10 -2.90173 0.00017 0.01176 0.03173 0.04349 -2.85824 D11 0.30241 -0.00004 0.00891 0.03676 0.04568 0.34809 D12 1.22217 0.00023 0.01290 0.03388 0.04681 1.26899 D13 -1.85687 0.00002 0.01006 0.03891 0.04900 -1.80786 D14 -0.80611 0.00011 0.01184 0.03391 0.04572 -0.76039 D15 2.39804 -0.00009 0.00899 0.03894 0.04790 2.44594 D16 3.10633 -0.00006 -0.00303 -0.00367 -0.00667 3.09966 D17 -1.13565 -0.00002 -0.00179 -0.00391 -0.00567 -1.14132 D18 -1.01700 -0.00007 -0.00446 -0.00500 -0.00947 -1.02647 D19 1.02420 -0.00003 -0.00322 -0.00523 -0.00847 1.01574 D20 1.01867 -0.00001 -0.00379 -0.00384 -0.00764 1.01103 D21 3.05987 0.00003 -0.00255 -0.00407 -0.00664 3.05323 D22 3.11107 -0.00006 0.00107 -0.00479 -0.00372 3.10735 D23 -1.07424 -0.00008 0.00034 -0.00481 -0.00447 -1.07872 D24 0.99818 0.00006 0.00195 -0.00527 -0.00332 0.99486 D25 -1.05082 -0.00002 0.00052 -0.00420 -0.00368 -1.05450 D26 1.04705 -0.00005 -0.00021 -0.00423 -0.00443 1.04262 D27 3.11947 0.00009 0.00140 -0.00469 -0.00328 3.11619 D28 0.98803 -0.00003 0.00069 -0.00381 -0.00312 0.98491 D29 3.08590 -0.00006 -0.00004 -0.00383 -0.00387 3.08203 D30 -1.12486 0.00008 0.00157 -0.00429 -0.00272 -1.12759 D31 -3.07411 -0.00012 -0.00071 0.00411 0.00340 -3.07071 D32 0.00832 0.00004 0.00181 -0.00071 0.00110 0.00942 D33 -3.13563 -0.00001 -0.00516 0.00088 -0.00428 -3.13991 D34 1.04024 0.00004 -0.00487 0.00098 -0.00389 1.03635 D35 -1.02237 -0.00005 -0.00558 0.00118 -0.00440 -1.02676 D36 2.76753 0.00008 0.00587 -0.00125 0.00462 2.77215 D37 0.67082 0.00001 0.00489 -0.00076 0.00413 0.67495 D38 -1.38423 0.00003 0.00476 -0.00093 0.00383 -1.38040 D39 -3.13155 -0.00008 -0.00375 -0.00386 -0.00760 -3.13915 D40 0.98378 -0.00005 -0.00197 -0.00084 -0.00281 0.98097 D41 -1.06801 -0.00009 -0.00366 -0.00108 -0.00474 -1.07275 D42 -1.03611 -0.00008 -0.00317 -0.00423 -0.00739 -1.04349 D43 3.07922 -0.00005 -0.00138 -0.00121 -0.00260 3.07663 D44 1.02743 -0.00009 -0.00308 -0.00144 -0.00452 1.02291 D45 1.01316 0.00007 -0.00180 -0.00478 -0.00657 1.00658 D46 -1.15470 0.00010 -0.00002 -0.00176 -0.00178 -1.15648 D47 3.07670 0.00005 -0.00172 -0.00199 -0.00371 3.07299 D48 2.93919 -0.00004 -0.00755 -0.02542 -0.03298 2.90621 D49 -0.25238 -0.00001 -0.00862 -0.02914 -0.03776 -0.29014 D50 -1.18375 -0.00009 -0.00814 -0.02753 -0.03569 -1.21945 D51 1.90786 -0.00006 -0.00921 -0.03125 -0.04048 1.86738 D52 0.85862 -0.00006 -0.00805 -0.02736 -0.03539 0.82323 D53 -2.33296 -0.00002 -0.00911 -0.03108 -0.04017 -2.37312 D54 -3.11977 0.00009 0.00189 0.00179 0.00366 -3.11611 D55 1.09798 0.00004 0.00066 0.00199 0.00264 1.10062 D56 1.01093 -0.00001 0.00259 0.00376 0.00636 1.01729 D57 -1.05451 -0.00005 0.00136 0.00397 0.00533 -1.04917 D58 -1.04126 0.00005 0.00317 0.00240 0.00558 -1.03568 D59 -3.10670 0.00001 0.00195 0.00260 0.00456 -3.10215 D60 3.08468 0.00001 -0.00149 -0.00399 -0.00549 3.07918 D61 -0.00962 0.00001 -0.00039 -0.00044 -0.00082 -0.01045 Item Value Threshold Converged? Maximum Force 0.000931 0.002500 YES RMS Force 0.000221 0.001667 YES Maximum Displacement 0.096728 0.010000 NO RMS Displacement 0.016668 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532361 0.000000 3 C 1.529787 2.522681 0.000000 4 N 1.473910 2.475247 2.472200 0.000000 5 C 2.540064 1.530088 3.889721 2.999445 0.000000 6 O 2.384705 3.706832 1.362387 2.987504 4.896476 7 O 2.452879 2.866606 1.210749 3.342494 4.383455 8 S 4.167399 2.761502 5.277916 4.668086 1.839710 9 C 5.320337 4.184416 6.656078 5.547526 2.784544 10 C 6.665599 5.418776 7.931452 6.829101 4.147495 11 C 7.761461 6.657884 9.127062 7.797772 5.251289 12 N 7.228707 5.834928 8.339555 7.636168 4.775049 13 O 8.884870 7.725150 10.210030 8.856397 6.389884 14 O 7.879031 6.929751 9.311901 7.901433 5.438152 15 H 1.096774 2.166979 2.133584 2.075297 2.754214 16 H 2.153737 1.095838 2.688740 3.411442 2.168976 17 H 2.154798 1.097164 2.775451 2.717677 2.170967 18 H 2.057482 3.362553 2.670286 1.018655 3.907419 19 H 2.053092 2.718906 2.659471 1.020334 3.397984 20 H 2.803606 2.167485 4.179397 3.405785 1.097157 21 H 2.762790 2.163685 4.208937 2.638860 1.093794 22 H 3.216313 4.391419 1.882279 3.806809 5.700723 23 H 5.135731 4.226870 6.570824 5.089246 2.742713 24 H 5.586631 4.547272 6.927380 5.960880 3.142410 25 H 6.718013 5.468161 7.935189 6.731742 4.319376 26 H 8.154070 6.742317 9.241340 8.504038 5.714064 27 H 7.450248 6.102198 8.569813 7.971379 5.008830 28 H 9.577693 8.486638 10.949929 9.506807 7.091103 6 7 8 9 10 6 O 0.000000 7 O 2.255041 0.000000 8 S 6.448128 5.438131 0.000000 9 C 7.672595 7.023253 1.837452 0.000000 10 C 9.029189 8.160465 2.771402 1.527410 0.000000 11 C 10.128905 9.474295 4.155530 2.508358 1.531750 12 N 9.505371 8.417057 3.080931 2.468108 1.468226 13 O 11.266697 10.471734 5.144070 3.698455 2.382881 14 O 10.195151 9.793803 4.657350 2.841435 2.456207 15 H 2.508280 3.203958 4.479031 5.399058 6.851160 16 H 3.864541 2.816404 2.950154 4.508444 5.699147 17 H 4.081289 2.752722 2.915814 4.490517 5.510347 18 H 2.691267 3.670771 5.640036 6.433766 7.753194 19 H 3.339455 3.210151 4.819590 5.835985 6.972544 20 H 4.983589 4.841610 2.431706 2.925363 4.424951 21 H 5.114905 4.794765 2.439734 2.930501 4.220522 22 H 0.976929 2.279882 7.143066 8.478287 9.791550 23 H 7.496784 7.060118 2.427121 1.094723 2.152594 24 H 7.848125 7.377094 2.448406 1.095352 2.162306 25 H 9.081623 8.086470 2.960490 2.155361 1.095678 26 H 10.435722 9.262018 3.992203 3.356926 2.055403 27 H 9.674597 8.706940 3.444908 2.704582 2.056806 28 H 11.953093 11.276654 5.961201 4.379819 3.216310 11 12 13 14 15 11 C 0.000000 12 N 2.479800 0.000000 13 O 1.360363 2.967420 0.000000 14 O 1.211312 3.374986 2.254401 0.000000 15 H 7.822616 7.423484 9.036243 7.780626 0.000000 16 H 6.993058 5.857077 8.069976 7.271173 2.529787 17 H 6.842766 5.899669 7.771990 7.278738 3.065310 18 H 8.646242 8.594450 9.728621 8.663980 2.349227 19 H 8.020825 7.757125 8.972522 8.259848 2.928721 20 H 5.339098 5.024077 6.594819 5.300759 2.568406 21 H 5.170392 5.128369 6.259830 5.329904 3.051120 22 H 10.950543 10.193739 12.060014 11.067251 3.436997 23 H 2.734561 3.405796 3.906896 2.874889 5.208037 24 H 2.728775 2.773105 4.038736 2.678915 5.458114 25 H 2.139108 2.071302 2.535618 3.194531 7.060563 26 H 2.679870 1.017911 2.668892 3.705587 8.396416 27 H 2.694629 1.019509 3.339689 3.285095 7.507272 28 H 1.881472 3.800377 0.976911 2.280615 9.657568 16 17 18 19 20 16 H 0.000000 17 H 1.752052 0.000000 18 H 4.185084 3.657755 0.000000 19 H 3.679591 2.533865 1.636990 0.000000 20 H 2.505989 3.077930 4.141396 4.047456 0.000000 21 H 3.072678 2.536137 3.534178 2.985741 1.771779 22 H 4.432597 4.622826 3.503304 3.978712 5.845591 23 H 4.781301 4.532051 5.917059 5.396343 2.905647 24 H 4.714489 5.061767 6.773907 6.400533 2.890122 25 H 5.866574 5.353485 7.680375 6.722181 4.829316 26 H 6.778880 6.713205 9.474316 8.559447 6.015852 27 H 6.010356 6.326822 8.891349 8.205281 5.044526 28 H 8.846172 8.595951 10.335650 9.675118 7.199291 21 22 23 24 25 21 H 0.000000 22 H 5.958826 0.000000 23 H 2.481815 8.350838 0.000000 24 H 3.455800 8.678012 1.763402 0.000000 25 H 4.231139 9.808827 2.469060 3.063226 0.000000 26 H 5.997176 11.105384 4.181098 3.699360 2.358309 27 H 5.470930 10.380103 3.706033 2.587684 2.931513 28 H 6.917516 12.777283 4.486549 4.567281 3.457241 26 27 28 26 H 0.000000 27 H 1.642164 0.000000 28 H 3.497185 3.999184 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.307665 -0.534798 -0.163151 2 6 0 2.121980 0.426920 -0.031311 3 6 0 4.635680 0.220083 -0.080809 4 7 0 3.242385 -1.591044 0.862759 5 6 0 0.781668 -0.280097 -0.243117 6 8 0 5.661536 -0.546763 -0.545205 7 8 0 4.812672 1.321482 0.389836 8 16 0 -0.595468 0.917878 -0.013155 9 6 0 -2.001094 -0.223649 -0.325183 10 6 0 -3.286429 0.327731 0.288719 11 6 0 -4.450872 -0.632199 0.026297 12 7 0 -3.574871 1.674668 -0.219465 13 8 0 -5.521742 -0.317314 0.803904 14 8 0 -4.483588 -1.524891 -0.791815 15 1 0 3.274093 -1.037822 -1.137190 16 1 0 2.241326 1.239930 -0.756316 17 1 0 2.153227 0.896953 0.959578 18 1 0 4.013882 -2.244381 0.737856 19 1 0 3.355466 -1.174304 1.787217 20 1 0 0.731310 -0.696341 -1.257000 21 1 0 0.678908 -1.106686 0.465810 22 1 0 6.474544 -0.025110 -0.399299 23 1 0 -1.777143 -1.197911 0.120997 24 1 0 -2.138138 -0.382422 -1.400268 25 1 0 -3.162580 0.416866 1.373720 26 1 0 -4.419700 2.040875 0.214469 27 1 0 -3.736997 1.644702 -1.225555 28 1 0 -6.235938 -0.929810 0.540983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116422 0.1612364 0.1537870 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.3413419030 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76641276 A.U. after 15 cycles Convg = 0.4983D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000796426 RMS 0.000159580 Step number 17 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.03D+00 RLast= 1.51D-01 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00004 0.00233 0.00246 0.00298 0.00371 Eigenvalues --- 0.00568 0.00703 0.00740 0.01386 0.03134 Eigenvalues --- 0.03476 0.03781 0.03988 0.04032 0.04145 Eigenvalues --- 0.04335 0.04644 0.04719 0.04768 0.04866 Eigenvalues --- 0.04950 0.05253 0.05415 0.05707 0.05863 Eigenvalues --- 0.06791 0.06850 0.08219 0.11025 0.11203 Eigenvalues --- 0.12083 0.13696 0.13956 0.14893 0.15985 Eigenvalues --- 0.16003 0.16010 0.16071 0.16221 0.17584 Eigenvalues --- 0.18361 0.19213 0.19576 0.20849 0.21632 Eigenvalues --- 0.22175 0.23347 0.24989 0.25021 0.25633 Eigenvalues --- 0.25865 0.26521 0.27569 0.28045 0.28318 Eigenvalues --- 0.29942 0.33197 0.34216 0.34240 0.34360 Eigenvalues --- 0.34501 0.34516 0.34531 0.34598 0.34602 Eigenvalues --- 0.35736 0.36769 0.37853 0.43630 0.44005 Eigenvalues --- 0.44038 0.44124 0.46203 0.76836 0.91772 Eigenvalues --- 0.94173 0.95398 1.181681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.92680 0.56478 -2.16578 0.67420 Cosine: 0.971 > 0.500 Length: 1.863 GDIIS step was calculated using 4 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.04174041 RMS(Int)= 0.00169336 Iteration 2 RMS(Cart)= 0.00191987 RMS(Int)= 0.00000869 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89574 0.00021 0.00045 0.00021 0.00066 2.89641 R2 2.89088 -0.00009 -0.00096 -0.00101 -0.00197 2.88891 R3 2.78529 -0.00044 0.00045 0.00048 0.00093 2.78622 R4 2.07260 0.00002 -0.00106 -0.00049 -0.00154 2.07106 R5 2.89145 0.00001 -0.00010 -0.00002 -0.00012 2.89133 R6 2.07083 -0.00002 0.00048 0.00024 0.00073 2.07156 R7 2.07334 -0.00003 -0.00029 -0.00021 -0.00050 2.07284 R8 2.57454 -0.00080 -0.00120 -0.00109 -0.00229 2.57225 R9 2.28798 0.00034 0.00080 0.00044 0.00123 2.28922 R10 1.92498 -0.00002 0.00006 0.00019 0.00025 1.92523 R11 1.92815 -0.00001 -0.00013 0.00015 0.00002 1.92817 R12 3.47655 -0.00019 -0.00033 -0.00016 -0.00049 3.47606 R13 2.07333 -0.00005 -0.00020 0.00000 -0.00020 2.07313 R14 2.06697 -0.00007 -0.00004 -0.00010 -0.00015 2.06682 R15 1.84613 -0.00073 0.00016 0.00013 0.00030 1.84643 R16 3.47228 -0.00026 -0.00006 -0.00025 -0.00031 3.47197 R17 2.88639 0.00004 0.00009 -0.00007 0.00002 2.88641 R18 2.06873 -0.00004 0.00018 0.00026 0.00044 2.06916 R19 2.06992 0.00000 -0.00016 -0.00021 -0.00037 2.06954 R20 2.89459 0.00005 -0.00038 -0.00054 -0.00092 2.89366 R21 2.77455 -0.00024 0.00032 0.00063 0.00096 2.77550 R22 2.07053 0.00001 -0.00072 -0.00050 -0.00122 2.06931 R23 2.57071 -0.00048 -0.00078 -0.00076 -0.00154 2.56918 R24 2.28905 0.00028 0.00061 0.00033 0.00094 2.28999 R25 1.92357 0.00001 0.00004 0.00017 0.00021 1.92378 R26 1.92659 0.00001 -0.00002 0.00008 0.00006 1.92665 R27 1.84609 -0.00073 0.00008 0.00010 0.00018 1.84628 A1 1.93626 -0.00006 0.00018 -0.00033 -0.00018 1.93608 A2 1.93436 0.00003 -0.00107 -0.00018 -0.00127 1.93308 A3 1.91832 -0.00003 0.00116 0.00162 0.00277 1.92109 A4 1.93329 -0.00000 -0.00542 -0.00484 -0.01026 1.92303 A5 1.87621 0.00002 0.00385 0.00309 0.00695 1.88317 A6 1.86306 0.00003 0.00153 0.00083 0.00237 1.86544 A7 1.95615 0.00020 0.00127 0.00025 0.00153 1.95767 A8 1.90121 -0.00004 -0.00015 -0.00005 -0.00020 1.90100 A9 1.90132 -0.00007 -0.00112 -0.00006 -0.00118 1.90014 A10 1.92478 -0.00011 -0.00143 -0.00110 -0.00253 1.92225 A11 1.92615 -0.00005 0.00051 0.00102 0.00153 1.92768 A12 1.85102 0.00006 0.00089 -0.00008 0.00081 1.85183 A13 1.93646 0.00009 0.00257 0.00017 0.00274 1.93920 A14 2.21020 -0.00023 -0.00427 -0.00135 -0.00563 2.20457 A15 2.13467 0.00014 0.00141 0.00073 0.00213 2.13680 A16 1.91850 -0.00002 0.00154 0.00046 0.00199 1.92049 A17 1.91032 0.00005 -0.00080 0.00040 -0.00040 1.90992 A18 1.86410 0.00002 0.00106 0.00074 0.00180 1.86590 A19 1.91508 -0.00028 -0.00129 -0.00042 -0.00170 1.91338 A20 1.92136 0.00007 0.00037 0.00054 0.00091 1.92227 A21 1.91960 0.00010 0.00040 -0.00014 0.00026 1.91985 A22 1.90519 0.00011 -0.00003 -0.00013 -0.00016 1.90503 A23 1.91852 0.00003 0.00004 0.00005 0.00009 1.91860 A24 1.88381 -0.00002 0.00054 0.00012 0.00066 1.88446 A25 1.84957 0.00042 0.00322 0.00009 0.00331 1.85288 A26 1.71820 -0.00011 0.00015 -0.00081 -0.00066 1.71753 A27 1.92968 -0.00014 0.00089 -0.00036 0.00053 1.93021 A28 1.90412 0.00000 -0.00059 -0.00047 -0.00106 1.90306 A29 1.93097 -0.00002 -0.00063 0.00023 -0.00040 1.93057 A30 1.90668 0.00008 0.00001 0.00007 0.00008 1.90676 A31 1.91934 0.00006 -0.00073 0.00018 -0.00055 1.91879 A32 1.87195 0.00002 0.00104 0.00037 0.00141 1.87337 A33 1.92265 0.00013 0.00052 0.00054 0.00103 1.92368 A34 1.93625 -0.00009 -0.00032 -0.00027 -0.00060 1.93565 A35 1.90949 -0.00002 0.00144 0.00132 0.00275 1.91224 A36 1.94580 -0.00002 -0.00579 -0.00372 -0.00951 1.93629 A37 1.88238 -0.00005 0.00312 0.00209 0.00520 1.88758 A38 1.86536 0.00005 0.00127 0.00019 0.00147 1.86683 A39 1.93418 0.00001 0.00128 -0.00030 0.00096 1.93514 A40 2.21191 -0.00012 -0.00271 -0.00058 -0.00331 2.20860 A41 2.13577 0.00011 0.00124 0.00030 0.00152 2.13728 A42 1.92361 0.00005 0.00093 0.00064 0.00156 1.92518 A43 1.92393 0.00001 -0.00025 0.00031 0.00005 1.92399 A44 1.87473 0.00001 0.00099 0.00071 0.00170 1.87644 A45 1.85098 0.00042 0.00311 0.00013 0.00324 1.85422 D1 3.04657 -0.00002 0.01087 0.00205 0.01292 3.05949 D2 0.91176 0.00002 0.01194 0.00332 0.01526 0.92702 D3 -1.09999 0.00000 0.01157 0.00348 0.01505 -1.08494 D4 -1.08127 -0.00004 0.00328 -0.00452 -0.00124 -1.08251 D5 3.06711 -0.00000 0.00435 -0.00325 0.00110 3.06821 D6 1.05536 -0.00002 0.00399 -0.00310 0.00089 1.05625 D7 0.97394 0.00000 0.00523 -0.00260 0.00263 0.97658 D8 -1.16086 0.00004 0.00630 -0.00133 0.00497 -1.15590 D9 3.11057 0.00003 0.00594 -0.00118 0.00476 3.11533 D10 -2.85824 0.00011 0.06247 0.04429 0.10677 -2.75147 D11 0.34809 0.00004 0.06659 0.05202 0.11860 0.46670 D12 1.26899 0.00012 0.06755 0.04819 0.11573 1.38472 D13 -1.80786 0.00004 0.07167 0.05592 0.12757 -1.68030 D14 -0.76039 0.00006 0.06642 0.04801 0.11444 -0.64594 D15 2.44594 -0.00001 0.07054 0.05574 0.12628 2.57222 D16 3.09966 -0.00002 -0.00802 -0.00400 -0.01204 3.08762 D17 -1.14132 0.00002 -0.00631 -0.00261 -0.00893 -1.15025 D18 -1.02647 -0.00007 -0.01238 -0.00798 -0.02034 -1.04681 D19 1.01574 -0.00003 -0.01066 -0.00659 -0.01724 0.99850 D20 1.01103 -0.00003 -0.00976 -0.00636 -0.01612 0.99490 D21 3.05323 0.00002 -0.00804 -0.00497 -0.01302 3.04022 D22 3.10735 -0.00003 -0.00315 -0.00084 -0.00399 3.10336 D23 -1.07872 -0.00002 -0.00377 -0.00093 -0.00469 -1.08341 D24 0.99486 0.00006 -0.00263 -0.00054 -0.00317 0.99169 D25 -1.05450 -0.00002 -0.00348 -0.00151 -0.00499 -1.05949 D26 1.04262 -0.00002 -0.00409 -0.00160 -0.00569 1.03693 D27 3.11619 0.00006 -0.00296 -0.00121 -0.00417 3.11202 D28 0.98491 -0.00004 -0.00295 -0.00166 -0.00461 0.98030 D29 3.08203 -0.00004 -0.00357 -0.00175 -0.00532 3.07671 D30 -1.12759 0.00004 -0.00243 -0.00136 -0.00379 -1.13138 D31 -3.07071 -0.00006 0.00644 0.00691 0.01337 -3.05734 D32 0.00942 -0.00001 0.00228 -0.00052 0.00174 0.01116 D33 -3.13991 0.00000 -0.00680 0.00205 -0.00475 3.13853 D34 1.03635 0.00002 -0.00644 0.00173 -0.00471 1.03164 D35 -1.02676 -0.00004 -0.00710 0.00164 -0.00546 -1.03222 D36 2.77215 0.00004 0.00828 -0.00251 0.00577 2.77791 D37 0.67495 0.00003 0.00809 -0.00208 0.00601 0.68096 D38 -1.38040 0.00001 0.00754 -0.00238 0.00516 -1.37524 D39 -3.13915 -0.00004 -0.01051 -0.00844 -0.01895 3.12508 D40 0.98097 -0.00004 -0.00325 -0.00388 -0.00712 0.97385 D41 -1.07275 -0.00003 -0.00550 -0.00476 -0.01027 -1.08302 D42 -1.04349 -0.00007 -0.01068 -0.00920 -0.01987 -1.06337 D43 3.07663 -0.00007 -0.00341 -0.00463 -0.00804 3.06858 D44 1.02291 -0.00007 -0.00567 -0.00552 -0.01119 1.01172 D45 1.00658 0.00004 -0.00982 -0.00860 -0.01843 0.98815 D46 -1.15648 0.00004 -0.00256 -0.00404 -0.00660 -1.16308 D47 3.07299 0.00004 -0.00482 -0.00493 -0.00975 3.06324 D48 2.90621 -0.00004 -0.04967 -0.03225 -0.08192 2.82429 D49 -0.29014 -0.00002 -0.05262 -0.04416 -0.09677 -0.38692 D50 -1.21945 -0.00008 -0.05377 -0.03482 -0.08859 -1.30804 D51 1.86738 -0.00006 -0.05672 -0.04673 -0.10344 1.76394 D52 0.82323 -0.00006 -0.05359 -0.03542 -0.08903 0.73421 D53 -2.37312 -0.00004 -0.05654 -0.04733 -0.10388 -2.47700 D54 -3.11611 0.00008 0.00491 0.00328 0.00819 -3.10791 D55 1.10062 0.00003 0.00327 0.00181 0.00509 1.10571 D56 1.01729 -0.00000 0.00861 0.00543 0.01403 1.03132 D57 -1.04917 -0.00005 0.00697 0.00397 0.01093 -1.03825 D58 -1.03568 0.00004 0.00725 0.00484 0.01208 -1.02360 D59 -3.10215 -0.00001 0.00561 0.00338 0.00898 -3.09317 D60 3.07918 0.00002 -0.00646 -0.00923 -0.01571 3.06348 D61 -0.01045 0.00000 -0.00352 0.00210 -0.00139 -0.01184 Item Value Threshold Converged? Maximum Force 0.000796 0.002500 YES RMS Force 0.000160 0.001667 YES Maximum Displacement 0.237903 0.010000 NO RMS Displacement 0.041770 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532713 0.000000 3 C 1.528746 2.521957 0.000000 4 N 1.474402 2.474853 2.462958 0.000000 5 C 2.541609 1.530025 3.890264 3.000983 0.000000 6 O 2.385087 3.689339 1.361176 3.044044 4.883624 7 O 2.449070 2.882828 1.211401 3.279040 4.394814 8 S 4.166986 2.759599 5.275314 4.666120 1.839453 9 C 5.321002 4.182578 6.654979 5.549838 2.783429 10 C 6.668011 5.419050 7.930751 6.833365 4.148117 11 C 7.769004 6.660981 9.131107 7.813577 5.254967 12 N 7.224057 5.827802 8.331785 7.633112 4.770792 13 O 8.864562 7.709326 10.189298 8.827448 6.371166 14 O 7.917296 6.952594 9.342499 7.968468 5.466428 15 H 1.095956 2.168698 2.137279 2.076892 2.759496 16 H 2.154178 1.096222 2.694854 3.411650 2.167370 17 H 2.154042 1.096899 2.766635 2.716214 2.171818 18 H 2.059381 3.363162 2.669690 1.018787 3.905596 19 H 2.053256 2.722057 2.640213 1.020343 3.405390 20 H 2.808297 2.168008 4.186769 3.412181 1.097052 21 H 2.763422 2.163757 4.205653 2.639778 1.093716 22 H 3.217230 4.381984 1.883591 3.839660 5.693976 23 H 5.138828 4.227229 6.571097 5.094099 2.743007 24 H 5.583533 4.541190 6.924854 5.960878 3.137853 25 H 6.729146 5.478854 7.942467 6.742183 4.327644 26 H 8.148573 6.734150 9.231245 8.500296 5.709492 27 H 7.445272 6.093899 8.562806 7.969562 5.004909 28 H 9.570530 8.480187 10.941002 9.498044 7.083230 6 7 8 9 10 6 O 0.000000 7 O 2.255840 0.000000 8 S 6.425040 5.454190 0.000000 9 C 7.655449 7.034940 1.837286 0.000000 10 C 9.016596 8.168227 2.771775 1.527421 0.000000 11 C 10.123012 9.484367 4.155728 2.508869 1.531261 12 N 9.471041 8.432378 3.076553 2.468017 1.468733 13 O 11.240235 10.454634 5.138568 3.687496 2.382604 14 O 10.213831 9.829990 4.661971 2.854809 2.454186 15 H 2.476826 3.229078 4.484030 5.404328 6.857356 16 H 3.816890 2.884931 2.948421 4.503564 5.696149 17 H 4.081311 2.729684 2.912365 4.490025 5.512728 18 H 2.775748 3.613089 5.636349 6.431348 7.753185 19 H 3.404526 3.107970 4.822567 5.845476 6.984976 20 H 4.958580 4.876227 2.431275 2.921337 4.421386 21 H 5.125314 4.775989 2.439512 2.932283 4.224863 22 H 0.977087 2.284354 7.128200 8.467476 9.784192 23 H 7.496639 7.057915 2.426303 1.094955 2.152834 24 H 7.814376 7.401809 2.447805 1.095154 2.161768 25 H 9.090393 8.089012 2.968579 2.156904 1.095031 26 H 10.403234 9.270157 3.986377 3.357581 2.056997 27 H 9.629122 8.734409 3.441590 2.706746 2.057312 28 H 11.938968 11.270072 5.959561 4.375805 3.216891 11 12 13 14 15 11 C 0.000000 12 N 2.471756 0.000000 13 O 1.359551 3.007495 0.000000 14 O 1.211812 3.325368 2.255043 0.000000 15 H 7.831606 7.424250 9.021087 7.816303 0.000000 16 H 6.987733 5.846827 8.060135 7.268514 2.530076 17 H 6.851076 5.892297 7.757280 7.311075 3.065450 18 H 8.656722 8.588674 9.692260 8.727936 2.347249 19 H 8.047290 7.760011 8.951353 8.339821 2.929063 20 H 5.334734 5.017500 6.575265 5.313144 2.578245 21 H 5.183747 5.127786 6.233064 5.389245 3.054398 22 H 10.948797 10.168280 12.037828 11.088756 3.418729 23 H 2.744921 3.405919 3.875884 2.937661 5.215438 24 H 2.720661 2.775353 4.039197 2.657086 5.459952 25 H 2.142085 2.072356 2.507700 3.217754 7.074039 26 H 2.677221 1.018021 2.727330 3.659425 8.396714 27 H 2.679874 1.019539 3.389661 3.204777 7.508231 28 H 1.883037 3.820708 0.977009 2.284705 9.654100 16 17 18 19 20 16 H 0.000000 17 H 1.752678 0.000000 18 H 4.186992 3.659448 0.000000 19 H 3.682302 2.536416 1.638197 0.000000 20 H 2.502593 3.078684 4.143128 4.057741 0.000000 21 H 3.071701 2.538820 3.529787 2.995259 1.772053 22 H 4.404439 4.623396 3.555430 4.015956 5.832178 23 H 4.778881 4.534181 5.916048 5.409094 2.904078 24 H 4.704099 5.057073 6.768614 6.406932 2.882066 25 H 5.875897 5.367537 7.686648 6.742010 4.832378 26 H 6.767505 6.704277 9.468188 8.561432 6.009499 27 H 5.997155 6.317877 8.886546 8.208670 5.038380 28 H 8.839684 8.592277 10.319821 9.675510 7.187916 21 22 23 24 25 21 H 0.000000 22 H 5.966452 0.000000 23 H 2.484684 8.352314 0.000000 24 H 3.454575 8.654633 1.764347 0.000000 25 H 4.241000 9.819816 2.467216 3.063388 0.000000 26 H 5.996697 11.080304 4.182185 3.703256 2.356654 27 H 5.471560 10.346227 3.709585 2.592772 2.932042 28 H 6.908610 12.766623 4.473972 4.567937 3.441683 26 27 28 26 H 0.000000 27 H 1.643304 0.000000 28 H 3.528483 4.024946 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.309485 -0.543334 -0.155917 2 6 0 2.122156 0.419431 -0.043921 3 6 0 4.635461 0.213466 -0.077774 4 7 0 3.248572 -1.572908 0.897709 5 6 0 0.781452 -0.292866 -0.233975 6 8 0 5.643004 -0.502799 -0.647530 7 8 0 4.825764 1.271496 0.480659 8 16 0 -0.593273 0.910678 -0.021368 9 6 0 -2.000323 -0.234878 -0.310381 10 6 0 -3.285906 0.331182 0.289508 11 6 0 -4.457083 -0.618714 0.023421 12 7 0 -3.566104 1.671608 -0.241458 13 8 0 -5.494454 -0.355510 0.861850 14 8 0 -4.524419 -1.453527 -0.852388 15 1 0 3.277945 -1.069191 -1.116958 16 1 0 2.236803 1.213564 -0.790857 17 1 0 2.157830 0.914412 0.934296 18 1 0 4.013276 -2.236108 0.782296 19 1 0 3.372547 -1.132832 1.809884 20 1 0 0.725023 -0.729882 -1.238641 21 1 0 0.682493 -1.104051 0.492937 22 1 0 6.461823 0.006337 -0.489370 23 1 0 -1.777638 -1.199331 0.157774 24 1 0 -2.136306 -0.415904 -1.381876 25 1 0 -3.170160 0.434719 1.373471 26 1 0 -4.406749 2.052983 0.187769 27 1 0 -3.728766 1.625742 -1.246891 28 1 0 -6.223639 -0.945196 0.587795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100372 0.1608711 0.1541361 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.3196767562 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76647624 A.U. after 12 cycles Convg = 0.7560D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000741375 RMS 0.000135702 Step number 18 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.76D-01 RLast= 3.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00018 0.00231 0.00243 0.00289 0.00348 Eigenvalues --- 0.00553 0.00590 0.00740 0.01382 0.02483 Eigenvalues --- 0.03293 0.03498 0.03990 0.04029 0.04150 Eigenvalues --- 0.04334 0.04673 0.04709 0.04804 0.04872 Eigenvalues --- 0.04965 0.05224 0.05366 0.05637 0.05781 Eigenvalues --- 0.06489 0.06861 0.08225 0.10395 0.11024 Eigenvalues --- 0.11216 0.12219 0.13695 0.13987 0.15949 Eigenvalues --- 0.16002 0.16009 0.16043 0.16156 0.17554 Eigenvalues --- 0.18173 0.18492 0.19320 0.21049 0.21990 Eigenvalues --- 0.22175 0.23357 0.24974 0.25013 0.25633 Eigenvalues --- 0.25720 0.26508 0.27567 0.28047 0.28315 Eigenvalues --- 0.29880 0.33327 0.34214 0.34243 0.34362 Eigenvalues --- 0.34491 0.34502 0.34526 0.34579 0.34645 Eigenvalues --- 0.35754 0.36782 0.37865 0.43603 0.43999 Eigenvalues --- 0.44036 0.44116 0.45882 0.76836 0.90224 Eigenvalues --- 0.92845 0.94260 1.185101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.12072 0.29042 0.44682 -1.75570 0.89775 Cosine: 0.703 > 0.500 Length: 1.080 GDIIS step was calculated using 5 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01555762 RMS(Int)= 0.00021339 Iteration 2 RMS(Cart)= 0.00027305 RMS(Int)= 0.00001167 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89641 0.00015 0.00069 0.00010 0.00080 2.89721 R2 2.88891 0.00004 -0.00094 0.00019 -0.00074 2.88817 R3 2.78622 -0.00044 -0.00068 -0.00007 -0.00075 2.78546 R4 2.07106 0.00006 -0.00021 -0.00012 -0.00032 2.07073 R5 2.89133 0.00004 0.00014 -0.00000 0.00014 2.89147 R6 2.07156 -0.00001 0.00008 0.00012 0.00020 2.07176 R7 2.07284 0.00001 -0.00011 -0.00000 -0.00011 2.07273 R8 2.57225 -0.00056 -0.00116 -0.00048 -0.00164 2.57061 R9 2.28922 -0.00007 0.00047 -0.00005 0.00043 2.28965 R10 1.92523 -0.00007 -0.00009 0.00002 -0.00007 1.92516 R11 1.92817 -0.00006 -0.00016 -0.00001 -0.00017 1.92800 R12 3.47606 -0.00004 -0.00067 0.00040 -0.00026 3.47580 R13 2.07313 -0.00000 -0.00013 0.00009 -0.00004 2.07309 R14 2.06682 0.00000 -0.00006 0.00009 0.00003 2.06685 R15 1.84643 -0.00073 -0.00135 0.00037 -0.00099 1.84544 R16 3.47197 -0.00011 -0.00073 0.00035 -0.00037 3.47159 R17 2.88641 0.00001 0.00028 -0.00005 0.00023 2.88663 R18 2.06916 0.00001 0.00002 0.00020 0.00021 2.06938 R19 2.06954 0.00002 -0.00004 -0.00003 -0.00007 2.06947 R20 2.89366 0.00005 -0.00064 0.00013 -0.00052 2.89315 R21 2.77550 -0.00028 -0.00038 0.00008 -0.00030 2.77521 R22 2.06931 0.00002 -0.00011 -0.00024 -0.00035 2.06896 R23 2.56918 -0.00030 -0.00086 -0.00024 -0.00110 2.56808 R24 2.28999 -0.00009 0.00035 -0.00007 0.00028 2.29028 R25 1.92378 -0.00005 -0.00006 0.00000 -0.00005 1.92373 R26 1.92665 -0.00004 -0.00007 -0.00005 -0.00012 1.92653 R27 1.84628 -0.00074 -0.00139 0.00035 -0.00104 1.84524 A1 1.93608 -0.00010 -0.00021 -0.00020 -0.00038 1.93570 A2 1.93308 -0.00008 -0.00042 -0.00026 -0.00066 1.93242 A3 1.92109 -0.00000 -0.00060 0.00023 -0.00035 1.92074 A4 1.92303 0.00021 -0.00026 -0.00058 -0.00084 1.92219 A5 1.88317 -0.00003 0.00067 0.00079 0.00147 1.88464 A6 1.86544 -0.00000 0.00081 0.00007 0.00087 1.86631 A7 1.95767 -0.00001 0.00097 -0.00076 0.00021 1.95788 A8 1.90100 0.00000 -0.00020 0.00047 0.00027 1.90127 A9 1.90014 0.00001 -0.00051 -0.00020 -0.00071 1.89943 A10 1.92225 0.00001 -0.00088 0.00047 -0.00041 1.92183 A11 1.92768 -0.00004 -0.00019 -0.00001 -0.00020 1.92748 A12 1.85183 0.00002 0.00080 0.00009 0.00089 1.85271 A13 1.93920 0.00031 0.00184 0.00086 0.00274 1.94194 A14 2.20457 -0.00015 -0.00220 -0.00069 -0.00284 2.20173 A15 2.13680 -0.00015 0.00037 -0.00034 0.00007 2.13688 A16 1.92049 -0.00002 0.00076 -0.00020 0.00056 1.92105 A17 1.90992 -0.00004 -0.00026 -0.00044 -0.00070 1.90921 A18 1.86590 0.00001 0.00040 -0.00015 0.00025 1.86615 A19 1.91338 0.00000 -0.00137 0.00109 -0.00028 1.91310 A20 1.92227 -0.00004 0.00014 -0.00023 -0.00009 1.92218 A21 1.91985 0.00000 0.00041 -0.00059 -0.00018 1.91968 A22 1.90503 0.00006 0.00067 -0.00005 0.00062 1.90565 A23 1.91860 -0.00003 -0.00011 -0.00010 -0.00021 1.91839 A24 1.88446 0.00001 0.00030 -0.00014 0.00016 1.88462 A25 1.85288 -0.00006 0.00211 -0.00166 0.00045 1.85332 A26 1.71753 -0.00009 -0.00009 -0.00042 -0.00051 1.71703 A27 1.93021 -0.00009 -0.00031 0.00022 -0.00009 1.93012 A28 1.90306 0.00000 -0.00026 -0.00037 -0.00063 1.90243 A29 1.93057 0.00006 -0.00023 0.00080 0.00058 1.93114 A30 1.90676 0.00002 0.00005 -0.00033 -0.00027 1.90649 A31 1.91879 -0.00001 -0.00005 -0.00030 -0.00035 1.91844 A32 1.87337 0.00002 0.00083 -0.00005 0.00078 1.87415 A33 1.92368 -0.00003 0.00047 -0.00036 0.00012 1.92380 A34 1.93565 -0.00009 -0.00030 -0.00008 -0.00036 1.93529 A35 1.91224 -0.00000 -0.00028 0.00042 0.00015 1.91239 A36 1.93629 0.00014 -0.00092 -0.00069 -0.00161 1.93468 A37 1.88758 -0.00002 0.00061 0.00071 0.00132 1.88890 A38 1.86683 0.00000 0.00040 0.00006 0.00045 1.86729 A39 1.93514 0.00019 0.00110 0.00046 0.00161 1.93675 A40 2.20860 -0.00008 -0.00150 -0.00029 -0.00174 2.20686 A41 2.13728 -0.00009 0.00042 -0.00027 0.00021 2.13749 A42 1.92518 0.00003 0.00055 0.00017 0.00073 1.92590 A43 1.92399 -0.00000 0.00008 -0.00004 0.00004 1.92403 A44 1.87644 -0.00000 0.00053 0.00002 0.00055 1.87698 A45 1.85422 -0.00009 0.00214 -0.00188 0.00025 1.85447 D1 3.05949 -0.00005 0.00251 0.00687 0.00938 3.06888 D2 0.92702 -0.00006 0.00313 0.00646 0.00958 0.93660 D3 -1.08494 -0.00010 0.00257 0.00621 0.00877 -1.07617 D4 -1.08251 0.00010 0.00177 0.00581 0.00758 -1.07493 D5 3.06821 0.00009 0.00239 0.00539 0.00778 3.07599 D6 1.05625 0.00005 0.00182 0.00514 0.00697 1.06321 D7 0.97658 0.00005 0.00215 0.00587 0.00802 0.98460 D8 -1.15590 0.00004 0.00277 0.00545 0.00822 -1.14767 D9 3.11533 0.00001 0.00220 0.00521 0.00741 3.12274 D10 -2.75147 0.00014 0.01553 0.02540 0.04093 -2.71054 D11 0.46670 0.00000 0.01329 0.02792 0.04121 0.50791 D12 1.38472 0.00016 0.01633 0.02628 0.04262 1.42734 D13 -1.68030 0.00002 0.01409 0.02879 0.04290 -1.63740 D14 -0.64594 0.00006 0.01515 0.02607 0.04120 -0.60474 D15 2.57222 -0.00008 0.01291 0.02858 0.04148 2.61371 D16 3.08762 -0.00002 -0.00451 -0.00374 -0.00823 3.07939 D17 -1.15025 -0.00004 -0.00374 -0.00429 -0.00802 -1.15827 D18 -1.04681 -0.00005 -0.00517 -0.00457 -0.00975 -1.05657 D19 0.99850 -0.00007 -0.00440 -0.00513 -0.00954 0.98896 D20 0.99490 0.00003 -0.00405 -0.00390 -0.00796 0.98695 D21 3.04022 0.00001 -0.00328 -0.00446 -0.00774 3.03247 D22 3.10336 -0.00004 -0.00202 -0.00122 -0.00324 3.10012 D23 -1.08341 0.00001 -0.00197 -0.00074 -0.00271 -1.08612 D24 0.99169 -0.00000 -0.00126 -0.00143 -0.00268 0.98900 D25 -1.05949 -0.00003 -0.00223 -0.00082 -0.00305 -1.06253 D26 1.03693 0.00002 -0.00218 -0.00033 -0.00252 1.03441 D27 3.11202 0.00000 -0.00147 -0.00102 -0.00249 3.10953 D28 0.98030 -0.00002 -0.00190 -0.00043 -0.00233 0.97797 D29 3.07671 0.00003 -0.00185 0.00005 -0.00180 3.07491 D30 -1.13138 0.00002 -0.00114 -0.00064 -0.00178 -1.13315 D31 -3.05734 -0.00018 -0.00128 0.00057 -0.00072 -3.05806 D32 0.01116 -0.00004 0.00069 -0.00185 -0.00115 0.01001 D33 3.13853 0.00000 -0.00473 0.00466 -0.00007 3.13846 D34 1.03164 0.00002 -0.00447 0.00430 -0.00017 1.03147 D35 -1.03222 -0.00001 -0.00517 0.00457 -0.00061 -1.03283 D36 2.77791 0.00001 0.00649 -0.00241 0.00408 2.78200 D37 0.68096 0.00004 0.00678 -0.00191 0.00488 0.68584 D38 -1.37524 -0.00002 0.00607 -0.00210 0.00397 -1.37127 D39 3.12508 0.00005 -0.00751 -0.00084 -0.00835 3.11673 D40 0.97385 -0.00005 -0.00648 0.00035 -0.00613 0.96772 D41 -1.08302 0.00000 -0.00663 0.00007 -0.00657 -1.08958 D42 -1.06337 0.00001 -0.00799 -0.00137 -0.00936 -1.07273 D43 3.06858 -0.00009 -0.00696 -0.00018 -0.00714 3.06144 D44 1.01172 -0.00004 -0.00711 -0.00046 -0.00758 1.00414 D45 0.98815 0.00004 -0.00698 -0.00180 -0.00878 0.97937 D46 -1.16308 -0.00005 -0.00595 -0.00061 -0.00656 -1.16964 D47 3.06324 -0.00000 -0.00610 -0.00089 -0.00700 3.05624 D48 2.82429 -0.00015 -0.01299 -0.01994 -0.03293 2.79136 D49 -0.38692 0.00007 -0.01027 -0.02145 -0.03171 -0.41863 D50 -1.30804 -0.00018 -0.01363 -0.02078 -0.03441 -1.34245 D51 1.76394 0.00004 -0.01090 -0.02229 -0.03320 1.73074 D52 0.73421 -0.00012 -0.01332 -0.02068 -0.03398 0.70022 D53 -2.47700 0.00010 -0.01059 -0.02218 -0.03277 -2.50977 D54 -3.10791 0.00004 0.00353 0.00296 0.00649 -3.10143 D55 1.10571 0.00003 0.00248 0.00286 0.00533 1.11104 D56 1.03132 0.00004 0.00374 0.00397 0.00771 1.03903 D57 -1.03825 0.00003 0.00269 0.00387 0.00656 -1.03169 D58 -1.02360 -0.00001 0.00328 0.00346 0.00674 -1.01686 D59 -3.09317 -0.00002 0.00223 0.00336 0.00559 -3.08758 D60 3.06348 0.00016 0.00056 -0.00111 -0.00054 3.06293 D61 -0.01184 -0.00005 -0.00193 0.00033 -0.00160 -0.01344 Item Value Threshold Converged? Maximum Force 0.000741 0.002500 YES RMS Force 0.000136 0.001667 YES Maximum Displacement 0.094635 0.010000 NO RMS Displacement 0.015568 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533135 0.000000 3 C 1.528353 2.521651 0.000000 4 N 1.474003 2.474313 2.461585 0.000000 5 C 2.542199 1.530100 3.890529 2.996339 0.000000 6 O 2.386285 3.681854 1.360306 3.068692 4.879724 7 O 2.447174 2.888767 1.211628 3.258478 4.397936 8 S 4.167145 2.759271 5.274785 4.661381 1.839314 9 C 5.320695 4.181780 6.654389 5.542674 2.782566 10 C 6.668683 5.419257 7.930058 6.828556 4.148362 11 C 7.771282 6.662001 9.132040 7.811542 5.256138 12 N 7.219963 5.822641 8.326781 7.624364 4.766733 13 O 8.855867 7.703343 10.180163 8.808581 6.363644 14 O 7.929021 6.959200 9.352042 7.981422 5.474987 15 H 1.095785 2.168684 2.137905 2.077066 2.763288 16 H 2.154824 1.096328 2.699074 3.411634 2.167215 17 H 2.153844 1.096842 2.761562 2.718202 2.171697 18 H 2.059383 3.362863 2.672975 1.018748 3.899477 19 H 2.052351 2.724434 2.633889 1.020254 3.403847 20 H 2.810015 2.167992 4.190822 3.407422 1.097031 21 H 2.762644 2.163706 4.202434 2.632978 1.093731 22 H 3.217571 4.375765 1.882763 3.857280 5.690493 23 H 5.139352 4.227267 6.570068 5.086764 2.743498 24 H 5.581785 4.538930 6.925077 5.951306 3.135034 25 H 6.733130 5.483375 7.943966 6.740754 4.331245 26 H 8.143253 6.727585 9.223831 8.490845 5.704869 27 H 7.442865 6.089833 8.560691 7.962253 5.002324 28 H 9.564032 8.475432 10.933905 9.482750 7.077397 6 7 8 9 10 6 O 0.000000 7 O 2.255306 0.000000 8 S 6.416449 5.459923 0.000000 9 C 7.649948 7.037701 1.837089 0.000000 10 C 9.011960 8.169444 2.771614 1.527541 0.000000 11 C 10.121341 9.486111 4.155268 2.508846 1.530987 12 N 9.455871 8.435045 3.072060 2.467682 1.468576 13 O 11.229960 10.445436 5.136552 3.682483 2.383216 14 O 10.220200 9.840496 4.662186 2.859106 2.453006 15 H 2.467602 3.235553 4.487090 5.408508 6.861947 16 H 3.798271 2.912749 2.949340 4.503252 5.696349 17 H 4.077834 2.720177 2.910608 4.488461 5.512589 18 H 2.813651 3.596364 5.630624 6.421494 7.745837 19 H 3.428734 3.073730 4.821027 5.841176 6.983424 20 H 4.952282 4.888721 2.431619 2.920823 4.421025 21 H 5.128920 4.765678 2.439231 2.931490 4.226310 22 H 0.976565 2.283980 7.120444 8.462259 9.779280 23 H 7.497634 7.053798 2.425708 1.095068 2.152824 24 H 7.804263 7.410947 2.448042 1.095117 2.161593 25 H 9.092576 8.087656 2.971968 2.156981 1.094847 26 H 10.387189 9.268313 3.980572 3.357541 2.057334 27 H 9.612700 8.744076 3.438845 2.708723 2.057155 28 H 11.930986 11.262663 5.957452 4.371794 3.216750 11 12 13 14 15 11 C 0.000000 12 N 2.470032 0.000000 13 O 1.358968 3.026009 0.000000 14 O 1.211962 3.309559 2.254781 0.000000 15 H 7.837632 7.423643 9.017177 7.830999 0.000000 16 H 6.986782 5.841788 8.057766 7.267509 2.527178 17 H 6.852881 5.885917 7.751053 7.319595 3.065063 18 H 8.651329 8.578242 9.669001 8.738040 2.345162 19 H 8.048914 7.754566 8.935289 8.356814 2.928407 20 H 5.333920 5.013734 6.567856 5.317599 2.583562 21 H 5.188302 5.125185 6.222095 5.408022 3.058410 22 H 10.946610 10.153840 12.027098 11.094395 3.412102 23 H 2.749229 3.405387 3.862408 2.960299 5.222185 24 H 2.716435 2.777755 4.037193 2.648506 5.462223 25 H 2.142690 2.072423 2.498341 3.223941 7.081643 26 H 2.679143 1.017993 2.755611 3.646910 8.395421 27 H 2.674959 1.019477 3.409740 3.178668 7.509192 28 H 1.882305 3.832914 0.976457 2.284527 9.652199 16 17 18 19 20 16 H 0.000000 17 H 1.753301 0.000000 18 H 4.187469 3.662543 0.000000 19 H 3.685966 2.541850 1.638246 0.000000 20 H 2.501350 3.078482 4.135857 4.055839 0.000000 21 H 3.071534 2.539219 3.520811 2.990966 1.772151 22 H 4.390907 4.618642 3.584683 4.032631 5.828174 23 H 4.779521 4.532807 5.905591 5.403300 2.906458 24 H 4.702375 5.054406 6.755733 6.400593 2.879000 25 H 5.881123 5.372176 7.682801 6.743888 4.834829 26 H 6.760880 6.695909 9.457266 8.554842 6.005726 27 H 5.992536 6.312457 8.877350 8.204623 5.036098 28 H 8.836836 8.587790 10.299882 9.663267 7.181426 21 22 23 24 25 21 H 0.000000 22 H 5.967666 0.000000 23 H 2.484528 8.351946 0.000000 24 H 3.451353 8.646440 1.764912 0.000000 25 H 4.244957 9.820701 2.464410 3.062983 0.000000 26 H 5.993874 11.064208 4.181953 3.706576 2.354958 27 H 5.470639 10.331528 3.712406 2.598059 2.931883 28 H 6.901275 12.758069 4.465155 4.564765 3.434936 26 27 28 26 H 0.000000 27 H 1.643561 0.000000 28 H 3.548914 4.037998 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.310006 -0.546388 -0.155993 2 6 0 2.122533 0.417687 -0.051251 3 6 0 4.635515 0.209805 -0.071975 4 7 0 3.243423 -1.572455 0.900150 5 6 0 0.781393 -0.295820 -0.234160 6 8 0 5.637185 -0.481321 -0.679787 7 8 0 4.829442 1.248591 0.520780 8 16 0 -0.592503 0.909081 -0.025117 9 6 0 -1.999690 -0.238375 -0.304522 10 6 0 -3.285309 0.333491 0.290065 11 6 0 -4.458962 -0.612282 0.021789 12 7 0 -3.559909 1.672600 -0.246679 13 8 0 -5.483058 -0.372741 0.882394 14 8 0 -4.537366 -1.426832 -0.872199 15 1 0 3.281891 -1.074163 -1.115893 16 1 0 2.236334 1.205501 -0.805130 17 1 0 2.159308 0.920092 0.923069 18 1 0 4.003143 -2.241504 0.785921 19 1 0 3.371548 -1.130215 1.810604 20 1 0 0.722987 -0.738946 -1.236011 21 1 0 0.684129 -1.102484 0.498015 22 1 0 6.455808 0.025406 -0.516195 23 1 0 -1.777193 -1.198355 0.173082 24 1 0 -2.135940 -0.429008 -1.374277 25 1 0 -3.172374 0.440241 1.373828 26 1 0 -4.396986 2.061295 0.182889 27 1 0 -3.724971 1.622774 -1.251471 28 1 0 -6.214773 -0.957228 0.605922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9081315 0.1608371 0.1543327 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.4181911918 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76650080 A.U. after 11 cycles Convg = 0.4403D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000234541 RMS 0.000060028 Step number 19 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00007 0.00234 0.00261 0.00300 0.00362 Eigenvalues --- 0.00569 0.00631 0.00740 0.01392 0.02698 Eigenvalues --- 0.03367 0.03630 0.03988 0.04057 0.04150 Eigenvalues --- 0.04323 0.04680 0.04711 0.04766 0.04861 Eigenvalues --- 0.04957 0.05224 0.05423 0.05705 0.05853 Eigenvalues --- 0.06590 0.06862 0.08236 0.10994 0.11196 Eigenvalues --- 0.11685 0.12444 0.13697 0.13996 0.15995 Eigenvalues --- 0.16006 0.16030 0.16060 0.16159 0.17565 Eigenvalues --- 0.18095 0.19072 0.19301 0.21013 0.21526 Eigenvalues --- 0.22172 0.23215 0.24961 0.25024 0.25633 Eigenvalues --- 0.25800 0.26500 0.27263 0.28012 0.28310 Eigenvalues --- 0.29674 0.33324 0.34222 0.34240 0.34361 Eigenvalues --- 0.34499 0.34509 0.34525 0.34559 0.34699 Eigenvalues --- 0.35727 0.36127 0.37852 0.43618 0.44010 Eigenvalues --- 0.44036 0.44122 0.45715 0.76837 0.78652 Eigenvalues --- 0.92447 0.94228 1.040781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.38136 0.07456 -0.60277 0.43878 -0.74145 DIIS coeff's: 0.44952 Cosine: 0.939 > 0.500 Length: 1.732 GDIIS step was calculated using 6 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.02719500 RMS(Int)= 0.00067489 Iteration 2 RMS(Cart)= 0.00082202 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89721 0.00011 0.00082 0.00032 0.00114 2.89834 R2 2.88817 0.00012 -0.00148 0.00036 -0.00112 2.88705 R3 2.78546 -0.00019 -0.00046 -0.00009 -0.00055 2.78491 R4 2.07073 0.00005 -0.00048 -0.00011 -0.00059 2.07014 R5 2.89147 0.00002 0.00017 0.00000 0.00017 2.89164 R6 2.07176 -0.00001 0.00024 0.00013 0.00037 2.07213 R7 2.07273 0.00002 -0.00021 0.00004 -0.00017 2.07256 R8 2.57061 -0.00023 -0.00162 -0.00027 -0.00188 2.56872 R9 2.28965 -0.00006 0.00061 -0.00007 0.00054 2.29019 R10 1.92516 -0.00000 -0.00001 0.00005 0.00004 1.92519 R11 1.92800 0.00002 -0.00011 0.00006 -0.00005 1.92795 R12 3.47580 0.00001 -0.00061 0.00035 -0.00026 3.47554 R13 2.07309 0.00001 -0.00009 0.00008 -0.00001 2.07308 R14 2.06685 -0.00003 -0.00007 -0.00002 -0.00009 2.06677 R15 1.84544 -0.00019 -0.00132 0.00033 -0.00098 1.84446 R16 3.47159 -0.00003 -0.00072 0.00025 -0.00047 3.47112 R17 2.88663 0.00005 0.00024 0.00011 0.00035 2.88698 R18 2.06938 0.00001 0.00022 0.00018 0.00040 2.06978 R19 2.06947 0.00001 -0.00016 0.00002 -0.00014 2.06933 R20 2.89315 0.00008 -0.00099 0.00019 -0.00080 2.89235 R21 2.77521 -0.00012 -0.00007 0.00000 -0.00006 2.77514 R22 2.06896 0.00002 -0.00042 -0.00019 -0.00061 2.06835 R23 2.56808 -0.00006 -0.00113 -0.00001 -0.00114 2.56694 R24 2.29028 -0.00009 0.00044 -0.00012 0.00032 2.29060 R25 1.92373 -0.00001 0.00001 0.00001 0.00002 1.92375 R26 1.92653 -0.00000 -0.00006 -0.00001 -0.00007 1.92646 R27 1.84524 -0.00018 -0.00137 0.00032 -0.00105 1.84418 A1 1.93570 -0.00018 -0.00038 -0.00110 -0.00146 1.93424 A2 1.93242 0.00005 -0.00060 0.00018 -0.00042 1.93200 A3 1.92074 0.00001 0.00020 -0.00000 0.00020 1.92094 A4 1.92219 0.00014 -0.00275 -0.00007 -0.00282 1.91937 A5 1.88464 0.00001 0.00241 0.00043 0.00285 1.88749 A6 1.86631 -0.00002 0.00120 0.00064 0.00183 1.86814 A7 1.95788 0.00002 0.00083 -0.00036 0.00046 1.95834 A8 1.90127 -0.00003 -0.00008 -0.00018 -0.00026 1.90101 A9 1.89943 0.00000 -0.00059 0.00001 -0.00058 1.89885 A10 1.92183 -0.00000 -0.00121 0.00009 -0.00112 1.92071 A11 1.92748 0.00000 0.00026 0.00035 0.00060 1.92808 A12 1.85271 0.00001 0.00080 0.00011 0.00091 1.85363 A13 1.94194 0.00012 0.00221 0.00123 0.00347 1.94541 A14 2.20173 -0.00005 -0.00291 -0.00095 -0.00384 2.19789 A15 2.13688 -0.00007 0.00049 -0.00034 0.00017 2.13705 A16 1.92105 -0.00001 0.00088 -0.00004 0.00084 1.92188 A17 1.90921 0.00003 -0.00025 -0.00035 -0.00060 1.90861 A18 1.86615 -0.00002 0.00070 -0.00035 0.00036 1.86651 A19 1.91310 0.00003 -0.00114 0.00089 -0.00025 1.91285 A20 1.92218 -0.00000 0.00025 -0.00021 0.00004 1.92222 A21 1.91968 -0.00002 0.00011 -0.00044 -0.00034 1.91934 A22 1.90565 -0.00001 0.00066 -0.00017 0.00049 1.90614 A23 1.91839 0.00000 -0.00012 0.00012 0.00000 1.91839 A24 1.88462 -0.00000 0.00027 -0.00021 0.00007 1.88469 A25 1.85332 -0.00010 0.00145 -0.00160 -0.00015 1.85317 A26 1.71703 -0.00007 -0.00051 -0.00039 -0.00090 1.71613 A27 1.93012 -0.00004 -0.00042 0.00016 -0.00026 1.92986 A28 1.90243 0.00000 -0.00062 -0.00023 -0.00085 1.90158 A29 1.93114 0.00003 0.00028 0.00057 0.00085 1.93199 A30 1.90649 0.00001 -0.00006 -0.00011 -0.00018 1.90631 A31 1.91844 0.00000 -0.00010 -0.00038 -0.00048 1.91797 A32 1.87415 -0.00000 0.00095 -0.00001 0.00093 1.87508 A33 1.92380 -0.00009 0.00064 -0.00076 -0.00012 1.92368 A34 1.93529 -0.00002 -0.00048 -0.00008 -0.00054 1.93474 A35 1.91239 0.00003 0.00042 0.00040 0.00082 1.91321 A36 1.93468 0.00012 -0.00293 -0.00024 -0.00318 1.93151 A37 1.88890 -0.00002 0.00190 0.00054 0.00245 1.89135 A38 1.86729 -0.00002 0.00051 0.00020 0.00071 1.86799 A39 1.93675 0.00007 0.00115 0.00068 0.00185 1.93860 A40 2.20686 0.00000 -0.00174 -0.00041 -0.00213 2.20473 A41 2.13749 -0.00007 0.00041 -0.00038 0.00005 2.13754 A42 1.92590 0.00002 0.00087 0.00025 0.00112 1.92702 A43 1.92403 0.00002 0.00020 -0.00002 0.00018 1.92421 A44 1.87698 -0.00002 0.00088 -0.00010 0.00077 1.87775 A45 1.85447 -0.00010 0.00142 -0.00169 -0.00026 1.85421 D1 3.06888 -0.00008 0.00597 0.00117 0.00714 3.07601 D2 0.93660 -0.00006 0.00702 0.00141 0.00843 0.94503 D3 -1.07617 -0.00006 0.00644 0.00137 0.00780 -1.06837 D4 -1.07493 0.00001 0.00181 0.00044 0.00225 -1.07268 D5 3.07599 0.00002 0.00286 0.00069 0.00354 3.07953 D6 1.06321 0.00002 0.00227 0.00064 0.00292 1.06613 D7 0.98460 0.00002 0.00305 0.00133 0.00438 0.98898 D8 -1.14767 0.00004 0.00410 0.00158 0.00568 -1.14200 D9 3.12274 0.00004 0.00351 0.00154 0.00505 3.12779 D10 -2.71054 0.00013 0.04481 0.02647 0.07127 -2.63927 D11 0.50791 0.00006 0.04681 0.02730 0.07412 0.58203 D12 1.42734 0.00009 0.04770 0.02704 0.07474 1.50207 D13 -1.63740 0.00003 0.04970 0.02788 0.07758 -1.55982 D14 -0.60474 0.00004 0.04639 0.02607 0.07246 -0.53229 D15 2.61371 -0.00003 0.04839 0.02691 0.07530 2.68901 D16 3.07939 0.00004 -0.00754 -0.00345 -0.01099 3.06840 D17 -1.15827 0.00003 -0.00633 -0.00410 -0.01042 -1.16869 D18 -1.05657 -0.00006 -0.01029 -0.00477 -0.01505 -1.07162 D19 0.98896 -0.00008 -0.00907 -0.00542 -0.01449 0.97447 D20 0.98695 0.00001 -0.00818 -0.00393 -0.01212 0.97483 D21 3.03247 -0.00001 -0.00697 -0.00458 -0.01156 3.02092 D22 3.10012 0.00002 -0.00256 0.00377 0.00121 3.10133 D23 -1.08612 0.00003 -0.00231 0.00399 0.00168 -1.08444 D24 0.98900 0.00002 -0.00175 0.00332 0.00158 0.99058 D25 -1.06253 -0.00000 -0.00296 0.00336 0.00040 -1.06213 D26 1.03441 0.00000 -0.00270 0.00358 0.00087 1.03528 D27 3.10953 -0.00001 -0.00215 0.00291 0.00077 3.11030 D28 0.97797 0.00000 -0.00256 0.00376 0.00120 0.97917 D29 3.07491 0.00001 -0.00231 0.00398 0.00167 3.07658 D30 -1.13315 -0.00000 -0.00175 0.00332 0.00157 -1.13158 D31 -3.05806 -0.00012 0.00212 -0.00123 0.00088 -3.05718 D32 0.01001 -0.00005 0.00000 -0.00207 -0.00206 0.00795 D33 3.13846 0.00001 -0.00260 0.00332 0.00072 3.13918 D34 1.03147 0.00000 -0.00262 0.00314 0.00052 1.03199 D35 -1.03283 0.00000 -0.00327 0.00342 0.00015 -1.03268 D36 2.78200 0.00000 0.00529 -0.00212 0.00317 2.78517 D37 0.68584 0.00000 0.00602 -0.00193 0.00409 0.68993 D38 -1.37127 -0.00001 0.00507 -0.00210 0.00297 -1.36830 D39 3.11673 0.00005 -0.01145 0.00024 -0.01121 3.10552 D40 0.96772 -0.00003 -0.00785 0.00113 -0.00672 0.96100 D41 -1.08958 -0.00001 -0.00845 0.00069 -0.00777 -1.09735 D42 -1.07273 0.00004 -0.01252 -0.00002 -0.01254 -1.08527 D43 3.06144 -0.00004 -0.00891 0.00087 -0.00804 3.05340 D44 1.00414 -0.00002 -0.00952 0.00043 -0.00909 0.99505 D45 0.97937 0.00005 -0.01146 -0.00033 -0.01179 0.96759 D46 -1.16964 -0.00003 -0.00786 0.00056 -0.00729 -1.17694 D47 3.05624 -0.00001 -0.00846 0.00012 -0.00834 3.04790 D48 2.79136 -0.00005 -0.03545 -0.01843 -0.05387 2.73749 D49 -0.41863 -0.00002 -0.03726 -0.02037 -0.05762 -0.47625 D50 -1.34245 -0.00005 -0.03760 -0.01922 -0.05682 -1.39927 D51 1.73074 -0.00003 -0.03941 -0.02116 -0.06057 1.67017 D52 0.70022 -0.00002 -0.03751 -0.01880 -0.05631 0.64392 D53 -2.50977 0.00001 -0.03932 -0.02074 -0.06006 -2.56983 D54 -3.10143 -0.00001 0.00607 0.00284 0.00891 -3.09251 D55 1.11104 -0.00001 0.00432 0.00283 0.00715 1.11818 D56 1.03903 0.00004 0.00761 0.00404 0.01165 1.05068 D57 -1.03169 0.00004 0.00586 0.00402 0.00988 -1.02180 D58 -1.01686 0.00000 0.00663 0.00340 0.01003 -1.00683 D59 -3.08758 0.00000 0.00488 0.00339 0.00826 -3.07932 D60 3.06293 0.00007 -0.00340 -0.00056 -0.00396 3.05898 D61 -0.01344 0.00004 -0.00156 0.00130 -0.00027 -0.01371 Item Value Threshold Converged? Maximum Force 0.000235 0.002500 YES RMS Force 0.000060 0.001667 YES Maximum Displacement 0.153493 0.010000 NO RMS Displacement 0.027202 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533737 0.000000 3 C 1.527761 2.520393 0.000000 4 N 1.473709 2.474219 2.458430 0.000000 5 C 2.543171 1.530190 3.890144 2.995532 0.000000 6 O 2.387795 3.666226 1.359309 3.109899 4.869505 7 O 2.444528 2.901586 1.211916 3.220499 4.405640 8 S 4.167739 2.758987 5.273141 4.661385 1.839178 9 C 5.320295 4.180607 6.652515 5.540525 2.781196 10 C 6.669515 5.418910 7.928295 6.829035 4.147970 11 C 7.773815 6.662490 9.132075 7.815839 5.256754 12 N 7.215530 5.816988 8.319794 7.620123 4.762043 13 O 8.838894 7.690476 10.162852 8.783343 6.348199 14 O 7.950720 6.972487 9.368925 8.014962 5.491716 15 H 1.095473 2.169129 2.139282 2.077945 2.766382 16 H 2.155302 1.096523 2.701189 3.411684 2.166627 17 H 2.153875 1.096749 2.755927 2.718917 2.172145 18 H 2.059708 3.363015 2.676757 1.018767 3.895559 19 H 2.051658 2.728521 2.623321 1.020229 3.409298 20 H 2.810237 2.168097 4.192641 3.404786 1.097026 21 H 2.763989 2.163507 4.200607 2.632544 1.093685 22 H 3.217723 4.363034 1.881421 3.885536 5.681830 23 H 5.139589 4.226083 6.567897 5.084402 2.742815 24 H 5.579752 4.537156 6.923754 5.946406 3.132431 25 H 6.738556 5.487894 7.945948 6.745632 4.334763 26 H 8.136951 6.719479 9.213585 8.485310 5.698976 27 H 7.441257 6.087111 8.557632 7.960510 5.000747 28 H 9.551578 8.465543 10.920627 9.464767 7.065749 6 7 8 9 10 6 O 0.000000 7 O 2.254770 0.000000 8 S 6.396862 5.474164 0.000000 9 C 7.635687 7.045891 1.836839 0.000000 10 C 8.999191 8.176106 2.771302 1.527724 0.000000 11 C 10.112586 9.492409 4.154330 2.508547 1.530564 12 N 9.426359 8.447126 3.066859 2.467346 1.468542 13 O 11.207129 10.432670 5.132096 3.672918 2.383883 14 O 10.226849 9.863497 4.664253 2.868710 2.451466 15 H 2.452346 3.246665 4.488762 5.410617 6.864652 16 H 3.760029 2.956938 2.947918 4.501370 5.694417 17 H 4.071741 2.713168 2.911398 4.488049 5.513593 18 H 2.877352 3.562118 5.628307 6.414732 7.742294 19 H 3.470139 3.012860 4.828629 5.846789 6.992530 20 H 4.933487 4.907530 2.431875 2.920004 4.420402 21 H 5.136909 4.753970 2.439077 2.929866 4.226614 22 H 0.976044 2.283038 7.103413 8.449539 9.767366 23 H 7.495492 7.050326 2.424962 1.095281 2.153012 24 H 7.781143 7.428332 2.448415 1.095042 2.161352 25 H 9.092010 8.090052 2.976338 2.157499 1.094522 26 H 10.356927 9.274061 3.973313 3.357666 2.058072 27 H 9.579638 8.766815 3.436654 2.711609 2.057222 28 H 11.912496 11.253332 5.953348 4.364488 3.216250 11 12 13 14 15 11 C 0.000000 12 N 2.466949 0.000000 13 O 1.358366 3.055792 0.000000 14 O 1.212132 3.280762 2.254418 0.000000 15 H 7.841523 7.420679 9.003172 7.852896 0.000000 16 H 6.983598 5.834330 8.050122 7.267988 2.525418 17 H 6.855832 5.881312 7.739093 7.336540 3.064976 18 H 8.650533 8.570850 9.637149 8.767586 2.342756 19 H 8.062588 7.758598 8.918440 8.399846 2.928158 20 H 5.332445 5.009843 6.553646 5.329120 2.586135 21 H 5.192461 5.121500 6.198833 5.440154 3.063489 22 H 10.938276 10.126878 12.004903 11.100805 3.401440 23 H 2.754897 3.404983 3.838250 2.999477 5.226884 24 H 2.710447 2.780332 4.032997 2.638999 5.462199 25 H 2.143900 2.072678 2.483437 3.234940 7.088626 26 H 2.681486 1.018003 2.801296 3.621705 8.391368 27 H 2.667040 1.019439 3.442311 3.132295 7.508925 28 H 1.881203 3.851343 0.975901 2.283683 9.642261 16 17 18 19 20 16 H 0.000000 17 H 1.753984 0.000000 18 H 4.188067 3.665446 0.000000 19 H 3.689671 2.547481 1.638456 0.000000 20 H 2.500913 3.078829 4.128242 4.058635 0.000000 21 H 3.070996 2.538860 3.516666 2.996798 1.772151 22 H 4.361427 4.611700 3.631814 4.060103 5.813885 23 H 4.778224 4.530951 5.898331 5.407503 2.907935 24 H 4.700472 5.053712 6.745007 6.403297 2.876379 25 H 5.884561 5.378390 7.684342 6.757846 4.837419 26 H 6.750664 6.687914 9.449112 8.557104 6.001594 27 H 5.987714 6.310609 8.871814 8.210756 5.035364 28 H 8.829543 8.579409 10.275030 9.654091 7.169770 21 22 23 24 25 21 H 0.000000 22 H 5.972461 0.000000 23 H 2.482773 8.348734 0.000000 24 H 3.447904 8.627153 1.765629 0.000000 25 H 4.248178 9.819457 2.461771 3.062688 0.000000 26 H 5.989327 11.035409 4.182057 3.710663 2.352690 27 H 5.470125 10.302464 3.716239 2.604537 2.931848 28 H 6.885170 12.739936 4.449481 4.559274 3.424717 26 27 28 26 H 0.000000 27 H 1.644002 0.000000 28 H 3.580069 4.057764 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.310365 -0.552224 -0.154780 2 6 0 2.122805 0.413003 -0.052874 3 6 0 4.634530 0.204572 -0.065905 4 7 0 3.242876 -1.574657 0.904416 5 6 0 0.780819 -0.300458 -0.230440 6 8 0 5.621043 -0.437600 -0.745706 7 8 0 4.839918 1.204011 0.588065 8 16 0 -0.591468 0.907028 -0.027011 9 6 0 -1.998954 -0.241835 -0.297338 10 6 0 -3.284609 0.336359 0.291496 11 6 0 -4.461387 -0.603025 0.016946 12 7 0 -3.552273 1.674626 -0.250733 13 8 0 -5.462485 -0.406874 0.913877 14 8 0 -4.561274 -1.376507 -0.910961 15 1 0 3.283449 -1.081221 -1.113685 16 1 0 2.235306 1.196488 -0.811728 17 1 0 2.161988 0.920134 0.918796 18 1 0 3.995745 -2.250905 0.787099 19 1 0 3.381019 -1.130484 1.812432 20 1 0 0.721264 -0.749720 -1.229481 21 1 0 0.683733 -1.102448 0.506806 22 1 0 6.440496 0.064196 -0.574361 23 1 0 -1.776915 -1.197269 0.189985 24 1 0 -2.135397 -0.442119 -1.365227 25 1 0 -3.175942 0.445431 1.375135 26 1 0 -4.384387 2.072379 0.180207 27 1 0 -3.720869 1.621296 -1.254718 28 1 0 -6.199250 -0.980584 0.630301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9023138 0.1607259 0.1546491 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.4801936952 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76653474 A.U. after 12 cycles Convg = 0.5377D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000430870 RMS 0.000085874 Step number 20 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 2.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00230 0.00258 0.00303 0.00366 Eigenvalues --- 0.00509 0.00578 0.00740 0.01427 0.01877 Eigenvalues --- 0.03429 0.03621 0.03992 0.04060 0.04153 Eigenvalues --- 0.04308 0.04690 0.04735 0.04799 0.04882 Eigenvalues --- 0.05006 0.05226 0.05459 0.05715 0.05881 Eigenvalues --- 0.06486 0.06875 0.08246 0.11001 0.11212 Eigenvalues --- 0.11473 0.12301 0.13708 0.13992 0.15985 Eigenvalues --- 0.16003 0.16017 0.16085 0.16160 0.17638 Eigenvalues --- 0.17955 0.18986 0.19436 0.20793 0.21547 Eigenvalues --- 0.22200 0.23217 0.24932 0.25029 0.25632 Eigenvalues --- 0.25803 0.26539 0.27568 0.28121 0.28334 Eigenvalues --- 0.30019 0.33033 0.34222 0.34238 0.34358 Eigenvalues --- 0.34501 0.34525 0.34546 0.34557 0.34711 Eigenvalues --- 0.35799 0.37047 0.37869 0.43750 0.44012 Eigenvalues --- 0.44039 0.44127 0.46464 0.76837 0.92298 Eigenvalues --- 0.94159 0.97975 1.472781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.655 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: -0.73800 3.47959 -0.89601 -1.37712 0.53154 Cosine: 0.514 > 0.500 Length: 0.986 GDIIS step was calculated using 5 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01507672 RMS(Int)= 0.00020465 Iteration 2 RMS(Cart)= 0.00023890 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89834 0.00004 -0.00023 0.00080 0.00057 2.89892 R2 2.88705 0.00030 -0.00106 0.00042 -0.00064 2.88641 R3 2.78491 -0.00005 0.00038 -0.00053 -0.00015 2.78475 R4 2.07014 0.00003 -0.00044 -0.00001 -0.00045 2.06969 R5 2.89164 -0.00003 -0.00003 0.00013 0.00010 2.89175 R6 2.07213 0.00000 0.00014 0.00010 0.00024 2.07237 R7 2.07256 0.00002 -0.00022 0.00009 -0.00013 2.07242 R8 2.56872 0.00011 -0.00066 -0.00057 -0.00123 2.56749 R9 2.29019 0.00001 0.00045 -0.00002 0.00043 2.29062 R10 1.92519 0.00002 -0.00000 0.00003 0.00003 1.92522 R11 1.92795 0.00003 -0.00014 0.00010 -0.00004 1.92792 R12 3.47554 0.00007 -0.00034 0.00015 -0.00019 3.47535 R13 2.07308 0.00001 -0.00012 0.00006 -0.00006 2.07302 R14 2.06677 -0.00001 0.00009 -0.00019 -0.00010 2.06666 R15 1.84446 0.00043 -0.00015 -0.00019 -0.00034 1.84411 R16 3.47112 0.00009 -0.00013 -0.00012 -0.00025 3.47088 R17 2.88698 0.00009 -0.00022 0.00029 0.00007 2.88705 R18 2.06978 -0.00002 0.00002 0.00018 0.00020 2.06998 R19 2.06933 0.00003 -0.00017 0.00006 -0.00011 2.06922 R20 2.89235 0.00016 -0.00051 0.00025 -0.00026 2.89208 R21 2.77514 -0.00007 0.00034 -0.00024 0.00009 2.77523 R22 2.06835 0.00002 -0.00031 -0.00010 -0.00040 2.06794 R23 2.56694 0.00019 -0.00064 -0.00018 -0.00081 2.56613 R24 2.29060 -0.00002 0.00043 -0.00012 0.00031 2.29091 R25 1.92375 0.00000 0.00003 0.00000 0.00003 1.92378 R26 1.92646 0.00001 -0.00002 -0.00001 -0.00003 1.92642 R27 1.84418 0.00043 -0.00019 -0.00020 -0.00038 1.84380 A1 1.93424 -0.00022 0.00172 -0.00182 -0.00014 1.93410 A2 1.93200 -0.00001 -0.00103 0.00087 -0.00020 1.93180 A3 1.92094 0.00004 0.00104 -0.00047 0.00056 1.92151 A4 1.91937 0.00023 -0.00363 0.00038 -0.00326 1.91611 A5 1.88749 -0.00000 0.00225 -0.00024 0.00202 1.88950 A6 1.86814 -0.00003 -0.00028 0.00136 0.00110 1.86924 A7 1.95834 0.00001 0.00036 0.00009 0.00045 1.95879 A8 1.90101 -0.00003 0.00073 -0.00087 -0.00013 1.90088 A9 1.89885 0.00000 -0.00065 0.00024 -0.00041 1.89844 A10 1.92071 0.00002 -0.00044 -0.00051 -0.00095 1.91977 A11 1.92808 -0.00000 -0.00022 0.00077 0.00056 1.92864 A12 1.85363 0.00000 0.00022 0.00026 0.00048 1.85411 A13 1.94541 0.00018 -0.00021 0.00172 0.00149 1.94691 A14 2.19789 -0.00016 -0.00094 -0.00130 -0.00226 2.19563 A15 2.13705 -0.00001 0.00089 -0.00034 0.00053 2.13757 A16 1.92188 0.00004 0.00054 -0.00005 0.00049 1.92237 A17 1.90861 -0.00002 -0.00010 -0.00009 -0.00019 1.90842 A18 1.86651 -0.00003 0.00101 -0.00052 0.00050 1.86700 A19 1.91285 0.00006 -0.00095 0.00065 -0.00029 1.91256 A20 1.92222 0.00000 0.00035 -0.00016 0.00020 1.92241 A21 1.91934 -0.00003 0.00026 -0.00038 -0.00012 1.91922 A22 1.90614 -0.00005 0.00023 -0.00003 0.00020 1.90634 A23 1.91839 0.00002 -0.00029 0.00013 -0.00017 1.91822 A24 1.88469 0.00000 0.00042 -0.00023 0.00019 1.88488 A25 1.85317 -0.00003 0.00221 -0.00123 0.00099 1.85416 A26 1.71613 0.00009 0.00015 -0.00078 -0.00063 1.71549 A27 1.92986 0.00009 0.00021 -0.00001 0.00020 1.93007 A28 1.90158 -0.00002 -0.00032 -0.00028 -0.00060 1.90098 A29 1.93199 -0.00003 -0.00027 0.00044 0.00017 1.93216 A30 1.90631 -0.00002 -0.00014 0.00008 -0.00007 1.90625 A31 1.91797 -0.00003 0.00009 -0.00041 -0.00032 1.91764 A32 1.87508 0.00000 0.00044 0.00018 0.00062 1.87570 A33 1.92368 -0.00013 0.00127 -0.00116 0.00008 1.92376 A34 1.93474 0.00002 -0.00014 -0.00003 -0.00020 1.93455 A35 1.91321 0.00003 0.00058 0.00019 0.00076 1.91398 A36 1.93151 0.00011 -0.00335 0.00059 -0.00277 1.92874 A37 1.89135 -0.00001 0.00149 0.00017 0.00165 1.89300 A38 1.86799 -0.00002 0.00024 0.00029 0.00055 1.86855 A39 1.93860 0.00010 -0.00025 0.00105 0.00078 1.93938 A40 2.20473 -0.00010 -0.00069 -0.00063 -0.00134 2.20339 A41 2.13754 0.00000 0.00090 -0.00052 0.00037 2.13790 A42 1.92702 0.00001 0.00023 0.00059 0.00082 1.92784 A43 1.92421 -0.00003 -0.00005 0.00028 0.00023 1.92444 A44 1.87775 -0.00002 0.00074 -0.00007 0.00066 1.87841 A45 1.85421 -0.00002 0.00210 -0.00126 0.00084 1.85505 D1 3.07601 -0.00008 0.00996 -0.00681 0.00315 3.07916 D2 0.94503 -0.00009 0.00977 -0.00562 0.00415 0.94918 D3 -1.06837 -0.00008 0.00947 -0.00560 0.00387 -1.06450 D4 -1.07268 0.00006 0.00576 -0.00698 -0.00122 -1.07390 D5 3.07953 0.00005 0.00556 -0.00579 -0.00023 3.07930 D6 1.06613 0.00006 0.00526 -0.00577 -0.00051 1.06563 D7 0.98898 0.00004 0.00542 -0.00505 0.00037 0.98935 D8 -1.14200 0.00003 0.00523 -0.00386 0.00136 -1.14063 D9 3.12779 0.00004 0.00493 -0.00384 0.00109 3.12887 D10 -2.63927 0.00015 0.01457 0.02348 0.03807 -2.60120 D11 0.58203 0.00004 0.01897 0.02235 0.04132 0.62335 D12 1.50207 0.00015 0.01730 0.02335 0.04064 1.54271 D13 -1.55982 0.00004 0.02170 0.02222 0.04390 -1.51592 D14 -0.53229 0.00006 0.01829 0.02165 0.03996 -0.49232 D15 2.68901 -0.00004 0.02269 0.02052 0.04322 2.73222 D16 3.06840 0.00006 -0.00188 -0.00384 -0.00573 3.06267 D17 -1.16869 0.00003 -0.00039 -0.00455 -0.00496 -1.17365 D18 -1.07162 -0.00007 -0.00299 -0.00529 -0.00826 -1.07989 D19 0.97447 -0.00010 -0.00150 -0.00601 -0.00749 0.96698 D20 0.97483 0.00003 -0.00237 -0.00461 -0.00698 0.96785 D21 3.02092 0.00000 -0.00088 -0.00532 -0.00620 3.01472 D22 3.10133 0.00004 -0.00913 0.00691 -0.00223 3.09910 D23 -1.08444 0.00002 -0.00923 0.00719 -0.00204 -1.08648 D24 0.99058 0.00000 -0.00833 0.00657 -0.00176 0.98882 D25 -1.06213 0.00002 -0.00826 0.00551 -0.00276 -1.06489 D26 1.03528 -0.00000 -0.00836 0.00579 -0.00257 1.03271 D27 3.11030 -0.00002 -0.00746 0.00517 -0.00229 3.10801 D28 0.97917 0.00004 -0.00839 0.00599 -0.00240 0.97676 D29 3.07658 0.00001 -0.00848 0.00627 -0.00222 3.07436 D30 -1.13158 -0.00000 -0.00758 0.00565 -0.00193 -1.13352 D31 -3.05718 -0.00014 0.00671 -0.00377 0.00297 -3.05422 D32 0.00795 -0.00004 0.00246 -0.00275 -0.00031 0.00763 D33 3.13918 0.00001 -0.00312 0.00161 -0.00152 3.13766 D34 1.03199 0.00000 -0.00312 0.00141 -0.00170 1.03028 D35 -1.03268 0.00002 -0.00360 0.00164 -0.00196 -1.03464 D36 2.78517 0.00001 0.00402 -0.00141 0.00261 2.78778 D37 0.68993 -0.00002 0.00427 -0.00132 0.00295 0.69287 D38 -1.36830 0.00001 0.00409 -0.00163 0.00246 -1.36584 D39 3.10552 0.00005 -0.00704 -0.00003 -0.00708 3.09845 D40 0.96100 -0.00001 -0.00353 0.00004 -0.00348 0.95751 D41 -1.09735 -0.00002 -0.00410 -0.00042 -0.00452 -1.10186 D42 -1.08527 0.00008 -0.00739 -0.00034 -0.00773 -1.09300 D43 3.05340 0.00002 -0.00388 -0.00026 -0.00414 3.04926 D44 0.99505 0.00000 -0.00445 -0.00072 -0.00517 0.98988 D45 0.96759 0.00005 -0.00689 -0.00031 -0.00721 0.96038 D46 -1.17694 -0.00001 -0.00339 -0.00023 -0.00362 -1.18055 D47 3.04790 -0.00002 -0.00396 -0.00069 -0.00465 3.04325 D48 2.73749 -0.00004 -0.01546 -0.01555 -0.03102 2.70648 D49 -0.47625 -0.00003 -0.01684 -0.01709 -0.03393 -0.51019 D50 -1.39927 -0.00003 -0.01712 -0.01599 -0.03310 -1.43237 D51 1.67017 -0.00002 -0.01850 -0.01753 -0.03601 1.63415 D52 0.64392 0.00001 -0.01780 -0.01521 -0.03302 0.61090 D53 -2.56983 0.00001 -0.01918 -0.01675 -0.03593 -2.60577 D54 -3.09251 -0.00005 0.00079 0.00397 0.00477 -3.08775 D55 1.11818 -0.00002 -0.00023 0.00351 0.00329 1.12148 D56 1.05068 0.00002 0.00167 0.00505 0.00671 1.05739 D57 -1.02180 0.00006 0.00065 0.00460 0.00524 -1.01657 D58 -1.00683 -0.00001 0.00156 0.00436 0.00592 -1.00092 D59 -3.07932 0.00002 0.00054 0.00390 0.00444 -3.07488 D60 3.05898 0.00006 -0.00443 0.00059 -0.00385 3.05513 D61 -0.01371 0.00006 -0.00307 0.00207 -0.00098 -0.01469 Item Value Threshold Converged? Maximum Force 0.000431 0.002500 YES RMS Force 0.000086 0.001667 YES Maximum Displacement 0.076177 0.010000 NO RMS Displacement 0.015081 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534040 0.000000 3 C 1.527422 2.520239 0.000000 4 N 1.473627 2.474233 2.455278 0.000000 5 C 2.543852 1.530246 3.890355 2.996761 0.000000 6 O 2.388191 3.657016 1.358657 3.130221 4.863169 7 O 2.443025 2.910475 1.212142 3.197121 4.411283 8 S 4.167939 2.758662 5.272635 4.660970 1.839078 9 C 5.320052 4.179742 6.651731 5.541093 2.780258 10 C 6.670203 5.419148 7.928214 6.830459 4.147904 11 C 7.775568 6.663119 9.132896 7.820822 5.257258 12 N 7.213535 5.814183 8.316869 7.618566 4.759792 13 O 8.828944 7.683416 10.153700 8.770241 6.338971 14 O 7.963938 6.980283 9.379248 8.038526 5.501857 15 H 1.095233 2.169627 2.140307 2.078518 2.767753 16 H 2.155564 1.096652 2.702867 3.411748 2.166084 17 H 2.153784 1.096680 2.753618 2.718304 2.172544 18 H 2.059980 3.363151 2.677122 1.018781 3.894825 19 H 2.051439 2.730600 2.616021 1.020209 3.414078 20 H 2.812054 2.168265 4.194761 3.408047 1.096993 21 H 2.763818 2.163428 4.199421 2.633260 1.093631 22 H 3.217963 4.356944 1.881392 3.898260 5.677600 23 H 5.139800 4.225729 6.567266 5.085528 2.742400 24 H 5.578083 4.534702 6.922115 5.946123 3.130098 25 H 6.742599 5.492244 7.949323 6.749278 4.337730 26 H 8.134126 6.715737 9.209293 8.482911 5.696257 27 H 7.440057 6.084659 8.555596 7.960412 4.999442 28 H 9.545530 8.461127 10.914805 9.457949 7.059893 6 7 8 9 10 6 O 0.000000 7 O 2.254708 0.000000 8 S 6.385558 5.483603 0.000000 9 C 7.626840 7.051822 1.836710 0.000000 10 C 8.991420 8.182401 2.771414 1.527762 0.000000 11 C 10.106659 9.498452 4.154109 2.508536 1.530425 12 N 9.409994 8.456094 3.064684 2.467249 1.468591 13 O 11.192912 10.428132 5.129449 3.666683 2.384058 14 O 10.229644 9.878595 4.665849 2.875253 2.450661 15 H 2.444871 3.252538 4.490473 5.411341 6.865952 16 H 3.738823 2.982936 2.948231 4.499908 5.694042 17 H 4.067367 2.712463 2.910261 4.487652 5.514643 18 H 2.909752 3.539899 5.626767 6.412701 7.741361 19 H 3.490061 2.976525 4.831507 5.851813 6.998939 20 H 4.924062 4.918937 2.431918 2.918166 4.418808 21 H 5.139117 4.748847 2.438818 2.929721 4.227721 22 H 0.975863 2.283926 7.095159 8.442916 9.761732 23 H 7.493080 7.050447 2.424447 1.095386 2.153074 24 H 7.766925 7.437439 2.448388 1.094985 2.161107 25 H 9.091792 8.096056 2.979490 2.157931 1.094309 26 H 10.340344 9.280298 3.970085 3.357871 2.058684 27 H 9.560529 8.779787 3.435669 2.713139 2.057412 28 H 11.901782 11.251586 5.951688 4.360775 3.216320 11 12 13 14 15 11 C 0.000000 12 N 2.464511 0.000000 13 O 1.357935 3.072124 0.000000 14 O 1.212295 3.262699 2.254401 0.000000 15 H 7.842886 7.420129 8.993388 7.865071 0.000000 16 H 6.981659 5.831131 8.045952 7.267161 2.525464 17 H 6.858509 5.878258 7.733599 7.346978 3.064999 18 H 8.652552 8.567686 9.619955 8.789150 2.341494 19 H 8.073587 7.760886 8.911215 8.429370 2.928119 20 H 5.329921 5.006913 6.543012 5.334640 2.589113 21 H 5.196303 5.120404 6.186275 5.460872 3.063463 22 H 10.934079 10.113742 11.992746 11.104633 3.396692 23 H 2.758610 3.404843 3.823771 3.023627 5.227985 24 H 2.706945 2.781599 4.029341 2.634836 5.461575 25 H 2.144845 2.072972 2.475249 3.241279 7.092725 26 H 2.682121 1.018018 2.826990 3.605255 8.390274 27 H 2.661895 1.019420 3.460171 3.103945 7.509421 28 H 1.881252 3.860877 0.975699 2.284463 9.635989 16 17 18 19 20 16 H 0.000000 17 H 1.754349 0.000000 18 H 4.188463 3.666181 0.000000 19 H 3.691073 2.549275 1.638753 0.000000 20 H 2.499427 3.079114 4.128813 4.064348 0.000000 21 H 3.070531 2.539937 3.514613 3.002651 1.772205 22 H 4.347061 4.608529 3.653856 4.071822 5.807770 23 H 4.777334 4.531152 5.896384 5.413432 2.907264 24 H 4.696958 5.051780 6.741749 6.407014 2.872790 25 H 5.889078 5.384092 7.685754 6.767091 4.838427 26 H 6.746540 6.683556 9.445320 8.558393 5.998597 27 H 5.984119 6.307662 8.869953 8.214050 5.033454 28 H 8.826001 8.576920 10.264139 9.653467 7.161802 21 22 23 24 25 21 H 0.000000 22 H 5.974025 0.000000 23 H 2.482860 8.346972 0.000000 24 H 3.446424 8.616152 1.766068 0.000000 25 H 4.251458 9.820732 2.460488 3.062552 0.000000 26 H 5.987934 11.021599 4.182264 3.712802 2.351670 27 H 5.470288 10.287185 3.718299 2.607791 2.931993 28 H 6.878303 12.730952 4.441574 4.556152 3.419546 26 27 28 26 H 0.000000 27 H 1.644397 0.000000 28 H 3.596486 4.068039 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.310472 -0.555206 -0.154586 2 6 0 2.122799 0.410597 -0.054889 3 6 0 4.634320 0.201393 -0.065128 4 7 0 3.244616 -1.572768 0.909279 5 6 0 0.780249 -0.302865 -0.228623 6 8 0 5.610580 -0.414623 -0.781639 7 8 0 4.847873 1.178153 0.620164 8 16 0 -0.590923 0.905550 -0.024110 9 6 0 -1.998634 -0.243265 -0.292577 10 6 0 -3.284603 0.336649 0.293974 11 6 0 -4.463191 -0.598062 0.012109 12 7 0 -3.548789 1.675685 -0.248194 13 8 0 -5.450859 -0.430202 0.928800 14 8 0 -4.575608 -1.343607 -0.937199 15 1 0 3.283361 -1.087447 -1.111414 16 1 0 2.234211 1.190884 -0.817375 17 1 0 2.163705 0.921381 0.914715 18 1 0 3.993835 -2.252925 0.791079 19 1 0 3.388960 -1.125039 1.814558 20 1 0 0.718421 -0.753840 -1.226718 21 1 0 0.684430 -1.103345 0.510349 22 1 0 6.432170 0.082001 -0.606529 23 1 0 -1.776871 -1.197369 0.197707 24 1 0 -2.134718 -0.446015 -1.359988 25 1 0 -3.179165 0.444215 1.377867 26 1 0 -4.378468 2.077206 0.183981 27 1 0 -3.718441 1.622979 -1.252015 28 1 0 -6.191813 -0.995125 0.639256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999897 0.1606252 0.1548084 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.5069303519 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76654913 A.U. after 11 cycles Convg = 0.5355D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000659204 RMS 0.000145298 Step number 21 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 1.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00215 0.00247 0.00295 0.00339 Eigenvalues --- 0.00531 0.00580 0.00739 0.01225 0.02270 Eigenvalues --- 0.03322 0.03620 0.03953 0.04017 0.04254 Eigenvalues --- 0.04416 0.04678 0.04736 0.04784 0.04891 Eigenvalues --- 0.04978 0.05206 0.05516 0.05655 0.05784 Eigenvalues --- 0.06574 0.06866 0.08234 0.10462 0.11012 Eigenvalues --- 0.11208 0.12287 0.13688 0.13985 0.15960 Eigenvalues --- 0.16001 0.16016 0.16078 0.16151 0.17380 Eigenvalues --- 0.17673 0.18787 0.19005 0.20041 0.21592 Eigenvalues --- 0.22195 0.23177 0.24908 0.25014 0.25633 Eigenvalues --- 0.25749 0.26484 0.27534 0.28110 0.28359 Eigenvalues --- 0.29868 0.33119 0.34220 0.34243 0.34360 Eigenvalues --- 0.34497 0.34502 0.34530 0.34561 0.34673 Eigenvalues --- 0.35731 0.36856 0.37798 0.43947 0.44007 Eigenvalues --- 0.44046 0.44121 0.46453 0.76838 0.91133 Eigenvalues --- 0.93398 0.94294 1.161281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.309 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.88603 -0.88603 Cosine: 0.962 > 0.500 Length: 1.464 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03632890 RMS(Int)= 0.00101986 Iteration 2 RMS(Cart)= 0.00136722 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89892 -0.00003 0.00051 0.00197 0.00248 2.90139 R2 2.88641 0.00043 -0.00057 0.00107 0.00051 2.88692 R3 2.78475 0.00001 -0.00014 -0.00226 -0.00239 2.78236 R4 2.06969 0.00005 -0.00040 0.00011 -0.00029 2.06940 R5 2.89175 -0.00008 0.00009 -0.00013 -0.00004 2.89171 R6 2.07237 -0.00000 0.00022 0.00007 0.00028 2.07265 R7 2.07242 0.00005 -0.00012 0.00005 -0.00007 2.07235 R8 2.56749 0.00034 -0.00109 -0.00256 -0.00366 2.56383 R9 2.29062 -0.00009 0.00038 0.00059 0.00097 2.29159 R10 1.92522 0.00000 0.00002 0.00007 0.00009 1.92531 R11 1.92792 0.00001 -0.00003 0.00010 0.00006 1.92798 R12 3.47535 0.00012 -0.00017 -0.00023 -0.00040 3.47496 R13 2.07302 0.00002 -0.00005 0.00003 -0.00003 2.07299 R14 2.06666 0.00004 -0.00009 -0.00019 -0.00028 2.06638 R15 1.84411 0.00065 -0.00030 -0.00068 -0.00098 1.84314 R16 3.47088 0.00015 -0.00022 -0.00061 -0.00083 3.47005 R17 2.88705 0.00012 0.00006 0.00109 0.00115 2.88820 R18 2.06998 -0.00002 0.00018 0.00006 0.00024 2.07022 R19 2.06922 0.00005 -0.00010 0.00015 0.00006 2.06928 R20 2.89208 0.00019 -0.00023 0.00057 0.00034 2.89243 R21 2.77523 -0.00009 0.00008 -0.00148 -0.00140 2.77383 R22 2.06794 0.00003 -0.00036 -0.00006 -0.00042 2.06752 R23 2.56613 0.00035 -0.00072 -0.00134 -0.00206 2.56406 R24 2.29091 -0.00011 0.00027 0.00026 0.00054 2.29145 R25 1.92378 -0.00002 0.00003 0.00001 0.00003 1.92381 R26 1.92642 -0.00001 -0.00003 -0.00001 -0.00004 1.92638 R27 1.84380 0.00066 -0.00034 -0.00072 -0.00106 1.84274 A1 1.93410 -0.00036 -0.00013 -0.00558 -0.00571 1.92838 A2 1.93180 -0.00011 -0.00018 0.00016 -0.00001 1.93179 A3 1.92151 0.00009 0.00050 -0.00208 -0.00158 1.91993 A4 1.91611 0.00050 -0.00289 0.00584 0.00295 1.91906 A5 1.88950 -0.00003 0.00179 -0.00061 0.00116 1.89066 A6 1.86924 -0.00007 0.00098 0.00255 0.00352 1.87277 A7 1.95879 -0.00005 0.00040 0.00085 0.00125 1.96004 A8 1.90088 -0.00002 -0.00012 -0.00119 -0.00131 1.89957 A9 1.89844 0.00002 -0.00036 -0.00025 -0.00062 1.89782 A10 1.91977 0.00007 -0.00084 -0.00072 -0.00156 1.91821 A11 1.92864 -0.00002 0.00049 0.00012 0.00061 1.92925 A12 1.85411 -0.00001 0.00043 0.00120 0.00162 1.85573 A13 1.94691 0.00034 0.00132 0.00525 0.00656 1.95347 A14 2.19563 -0.00024 -0.00200 -0.00482 -0.00683 2.18880 A15 2.13757 -0.00008 0.00047 0.00019 0.00065 2.13822 A16 1.92237 0.00008 0.00043 0.00113 0.00157 1.92394 A17 1.90842 -0.00009 -0.00017 -0.00063 -0.00080 1.90762 A18 1.86700 -0.00004 0.00044 -0.00101 -0.00057 1.86643 A19 1.91256 0.00011 -0.00026 -0.00083 -0.00109 1.91146 A20 1.92241 -0.00002 0.00017 0.00008 0.00025 1.92267 A21 1.91922 -0.00006 -0.00011 0.00014 0.00004 1.91926 A22 1.90634 -0.00007 0.00018 -0.00002 0.00015 1.90649 A23 1.91822 0.00003 -0.00015 0.00064 0.00049 1.91872 A24 1.88488 0.00002 0.00017 0.00001 0.00018 1.88506 A25 1.85416 -0.00015 0.00087 -0.00022 0.00065 1.85481 A26 1.71549 0.00018 -0.00056 -0.00030 -0.00086 1.71463 A27 1.93007 0.00010 0.00018 -0.00072 -0.00054 1.92953 A28 1.90098 0.00000 -0.00053 -0.00006 -0.00059 1.90039 A29 1.93216 -0.00003 0.00015 -0.00028 -0.00013 1.93203 A30 1.90625 -0.00004 -0.00006 0.00039 0.00033 1.90658 A31 1.91764 -0.00003 -0.00029 -0.00038 -0.00066 1.91698 A32 1.87570 0.00000 0.00055 0.00111 0.00166 1.87736 A33 1.92376 -0.00019 0.00007 -0.00164 -0.00157 1.92219 A34 1.93455 0.00000 -0.00017 -0.00036 -0.00054 1.93401 A35 1.91398 0.00004 0.00068 -0.00042 0.00026 1.91423 A36 1.92874 0.00020 -0.00245 0.00210 -0.00036 1.92838 A37 1.89300 -0.00003 0.00146 -0.00047 0.00099 1.89399 A38 1.86855 -0.00003 0.00049 0.00085 0.00134 1.86989 A39 1.93938 0.00021 0.00069 0.00272 0.00341 1.94279 A40 2.20339 -0.00018 -0.00119 -0.00283 -0.00402 2.19936 A41 2.13790 -0.00002 0.00032 0.00006 0.00038 2.13828 A42 1.92784 -0.00003 0.00072 0.00072 0.00145 1.92929 A43 1.92444 -0.00008 0.00021 -0.00035 -0.00015 1.92430 A44 1.87841 -0.00001 0.00058 -0.00034 0.00025 1.87866 A45 1.85505 -0.00013 0.00074 -0.00003 0.00072 1.85577 D1 3.07916 -0.00013 0.00279 -0.00054 0.00226 3.08142 D2 0.94918 -0.00018 0.00367 0.00064 0.00431 0.95349 D3 -1.06450 -0.00017 0.00343 -0.00000 0.00342 -1.06107 D4 -1.07390 0.00017 -0.00108 0.00317 0.00209 -1.07180 D5 3.07930 0.00013 -0.00020 0.00435 0.00415 3.08345 D6 1.06563 0.00014 -0.00045 0.00371 0.00326 1.06889 D7 0.98935 0.00008 0.00033 0.00513 0.00545 0.99480 D8 -1.14063 0.00003 0.00121 0.00630 0.00751 -1.13313 D9 3.12887 0.00004 0.00096 0.00566 0.00662 3.13549 D10 -2.60120 0.00022 0.03373 0.05414 0.08786 -2.51333 D11 0.62335 -0.00001 0.03661 0.04584 0.08245 0.70580 D12 1.54271 0.00026 0.03601 0.05369 0.08970 1.63242 D13 -1.51592 0.00003 0.03889 0.04539 0.08429 -1.43163 D14 -0.49232 0.00009 0.03541 0.04778 0.08318 -0.40914 D15 2.73222 -0.00014 0.03829 0.03948 0.07777 2.80999 D16 3.06267 0.00009 -0.00508 -0.01064 -0.01572 3.04695 D17 -1.17365 0.00003 -0.00439 -0.01158 -0.01597 -1.18962 D18 -1.07989 -0.00010 -0.00732 -0.01360 -0.02093 -1.10081 D19 0.96698 -0.00017 -0.00664 -0.01454 -0.02118 0.94580 D20 0.96785 0.00008 -0.00618 -0.00978 -0.01596 0.95189 D21 3.01472 0.00002 -0.00550 -0.01072 -0.01621 2.99850 D22 3.09910 0.00005 -0.00197 0.01636 0.01439 3.11349 D23 -1.08648 0.00001 -0.00181 0.01586 0.01405 -1.07243 D24 0.98882 -0.00002 -0.00156 0.01601 0.01445 1.00327 D25 -1.06489 0.00004 -0.00244 0.01492 0.01248 -1.05241 D26 1.03271 0.00000 -0.00228 0.01442 0.01214 1.04485 D27 3.10801 -0.00003 -0.00203 0.01457 0.01254 3.12055 D28 0.97676 0.00007 -0.00213 0.01602 0.01389 0.99065 D29 3.07436 0.00003 -0.00197 0.01551 0.01355 3.08791 D30 -1.13352 0.00000 -0.00171 0.01566 0.01395 -1.11957 D31 -3.05422 -0.00024 0.00263 -0.01371 -0.01109 -3.06531 D32 0.00763 -0.00003 -0.00028 -0.00602 -0.00629 0.00134 D33 3.13766 0.00001 -0.00134 0.00687 0.00553 -3.14000 D34 1.03028 0.00002 -0.00151 0.00730 0.00579 1.03608 D35 -1.03464 0.00003 -0.00174 0.00693 0.00519 -1.02945 D36 2.78778 -0.00001 0.00232 0.00227 0.00459 2.79237 D37 0.69287 -0.00002 0.00261 0.00227 0.00488 0.69776 D38 -1.36584 -0.00001 0.00218 0.00111 0.00329 -1.36255 D39 3.09845 0.00009 -0.00627 -0.00076 -0.00703 3.09142 D40 0.95751 -0.00003 -0.00309 -0.00205 -0.00513 0.95238 D41 -1.10186 -0.00003 -0.00400 -0.00261 -0.00661 -1.10848 D42 -1.09300 0.00013 -0.00685 -0.00103 -0.00788 -1.10087 D43 3.04926 0.00001 -0.00367 -0.00232 -0.00598 3.04327 D44 0.98988 0.00001 -0.00458 -0.00288 -0.00746 0.98241 D45 0.96038 0.00009 -0.00639 0.00033 -0.00606 0.95432 D46 -1.18055 -0.00003 -0.00320 -0.00096 -0.00416 -1.18471 D47 3.04325 -0.00003 -0.00412 -0.00152 -0.00564 3.03761 D48 2.70648 -0.00007 -0.02748 -0.02841 -0.05589 2.65059 D49 -0.51019 -0.00002 -0.03006 -0.02913 -0.05920 -0.56938 D50 -1.43237 -0.00005 -0.02933 -0.02856 -0.05789 -1.49025 D51 1.63415 -0.00001 -0.03191 -0.02929 -0.06119 1.57296 D52 0.61090 0.00001 -0.02926 -0.02662 -0.05588 0.55502 D53 -2.60577 0.00006 -0.03184 -0.02735 -0.05918 -2.66495 D54 -3.08775 -0.00008 0.00422 0.00767 0.01189 -3.07586 D55 1.12148 -0.00001 0.00292 0.00785 0.01077 1.13225 D56 1.05739 0.00002 0.00595 0.00855 0.01450 1.07189 D57 -1.01657 0.00010 0.00464 0.00874 0.01338 -1.00319 D58 -1.00092 -0.00004 0.00524 0.00747 0.01271 -0.98820 D59 -3.07488 0.00003 0.00394 0.00766 0.01159 -3.06328 D60 3.05513 0.00012 -0.00341 0.00453 0.00112 3.05624 D61 -0.01469 0.00009 -0.00087 0.00538 0.00452 -0.01018 Item Value Threshold Converged? Maximum Force 0.000659 0.002500 YES RMS Force 0.000145 0.001667 YES Maximum Displacement 0.178128 0.010000 NO RMS Displacement 0.036350 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535351 0.000000 3 C 1.527690 2.516563 0.000000 4 N 1.472361 2.474280 2.457012 0.000000 5 C 2.545991 1.530225 3.888908 2.997393 0.000000 6 O 2.392152 3.632511 1.356721 3.185764 4.848442 7 O 2.439498 2.922638 1.212656 3.159245 4.417370 8 S 4.169152 2.757416 5.266964 4.668341 1.838867 9 C 5.320855 4.177865 6.647868 5.543432 2.778732 10 C 6.673515 5.417693 7.924584 6.840353 4.147909 11 C 7.778761 6.661590 9.130531 7.829246 5.256682 12 N 7.209705 5.808328 8.305431 7.623104 4.755224 13 O 8.812085 7.666680 10.133286 8.750958 6.320751 14 O 7.984099 6.991413 9.392532 8.069790 5.516549 15 H 1.095078 2.169514 2.141289 2.079921 2.771217 16 H 2.155857 1.096801 2.698608 3.411121 2.165044 17 H 2.154446 1.096642 2.746603 2.719622 2.172939 18 H 2.059964 3.363599 2.690089 1.018828 3.890874 19 H 2.049794 2.737244 2.608497 1.020243 3.424507 20 H 2.807976 2.168422 4.191659 3.397528 1.096980 21 H 2.772361 2.163326 4.203268 2.641172 1.093483 22 H 3.220732 4.334253 1.879780 3.944533 5.663083 23 H 5.143660 4.223566 6.566288 5.088797 2.742183 24 H 5.574402 4.532942 6.916841 5.939618 3.126489 25 H 6.751977 5.493815 7.950191 6.768254 4.341400 26 H 8.127959 6.705686 9.193382 8.487255 5.689720 27 H 7.440231 6.085896 8.550190 7.965663 5.000386 28 H 9.530988 8.446422 10.896957 9.441091 7.044127 6 7 8 9 10 6 O 0.000000 7 O 2.253825 0.000000 8 S 6.351222 5.497126 0.000000 9 C 7.605252 7.057792 1.836270 0.000000 10 C 8.969656 8.187622 2.771000 1.528370 0.000000 11 C 10.090886 9.501635 4.152888 2.507809 1.530607 12 N 9.362181 8.468325 3.060082 2.466692 1.467850 13 O 11.164128 10.410200 5.124348 3.654850 2.386109 14 O 10.227723 9.898092 4.666860 2.884685 2.448611 15 H 2.433484 3.260250 4.487633 5.412845 6.868502 16 H 3.681226 3.023951 2.938842 4.495011 5.685804 17 H 4.052679 2.707984 2.916317 4.487882 5.516856 18 H 2.998531 3.509244 5.629630 6.408303 7.745765 19 H 3.540805 2.915029 4.854014 5.867223 7.023915 20 H 4.896769 4.932710 2.431839 2.919861 4.420686 21 H 5.156462 4.737804 2.438906 2.925608 4.227465 22 H 0.975345 2.283409 7.060798 8.420462 9.737948 23 H 7.493016 7.044247 2.423675 1.095511 2.153945 24 H 7.733091 7.451690 2.447911 1.095015 2.161181 25 H 9.084966 8.096234 2.982702 2.158486 1.094086 26 H 10.290565 9.284574 3.962050 3.357903 2.059023 27 H 9.509502 8.806041 3.437319 2.717103 2.056639 28 H 11.876481 11.235603 5.946869 4.351114 3.217519 11 12 13 14 15 11 C 0.000000 12 N 2.463754 0.000000 13 O 1.356845 3.106112 0.000000 14 O 1.212581 3.234421 2.253908 0.000000 15 H 7.846652 7.411188 8.978484 7.885637 0.000000 16 H 6.974461 5.816589 8.030889 7.266607 2.521327 17 H 6.859730 5.880271 7.718527 7.360903 3.064689 18 H 8.654153 8.566403 9.593028 8.813741 2.339124 19 H 8.096348 7.783074 8.905960 8.473981 2.927873 20 H 5.330735 5.003043 6.528414 5.348989 2.585724 21 H 5.195985 5.116414 6.157665 5.485800 3.079014 22 H 10.916241 10.064723 11.962196 11.100210 3.388154 23 H 2.761683 3.404307 3.794763 3.059132 5.238386 24 H 2.702541 2.782530 4.022899 2.630065 5.456921 25 H 2.145576 2.073162 2.463323 3.249644 7.102263 26 H 2.688831 1.018035 2.880897 3.582516 8.380218 27 H 2.654995 1.019397 3.493108 3.057785 7.503176 28 H 1.880385 3.886076 0.975138 2.284429 9.623732 16 17 18 19 20 16 H 0.000000 17 H 1.755505 0.000000 18 H 4.188517 3.670698 0.000000 19 H 3.696133 2.558404 1.638471 0.000000 20 H 2.502790 3.079775 4.110275 4.063487 0.000000 21 H 3.069854 2.535122 3.518620 3.016746 1.772189 22 H 4.294956 4.592718 3.731859 4.114024 5.783386 23 H 4.774206 4.525662 5.893979 5.425580 2.913551 24 H 4.695485 5.053271 6.725760 6.413914 2.871433 25 H 5.882276 5.388263 7.701523 6.801121 4.843559 26 H 6.726451 6.679911 9.445051 8.579908 5.994352 27 H 5.978984 6.317236 8.867411 8.236858 5.034686 28 H 8.812418 8.563649 10.238824 9.650279 7.149129 21 22 23 24 25 21 H 0.000000 22 H 5.987605 0.000000 23 H 2.478580 8.344085 0.000000 24 H 3.438863 8.583509 1.767268 0.000000 25 H 4.255371 9.810574 2.458819 3.062426 0.000000 26 H 5.982779 10.969117 4.182431 3.716335 2.348729 27 H 5.470301 10.236305 3.722337 2.613683 2.931616 28 H 6.853830 12.703832 4.419262 4.549558 3.410908 26 27 28 26 H 0.000000 27 H 1.644541 0.000000 28 H 3.639513 4.091821 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.311796 -0.564874 -0.158323 2 6 0 2.122917 0.399269 -0.038762 3 6 0 4.631362 0.197945 -0.054931 4 7 0 3.247614 -1.601575 0.885217 5 6 0 0.779367 -0.310082 -0.221203 6 8 0 5.584886 -0.327189 -0.864696 7 8 0 4.856754 1.111505 0.710014 8 16 0 -0.588190 0.901987 -0.015997 9 6 0 -1.997821 -0.243510 -0.285554 10 6 0 -3.284138 0.342444 0.295791 11 6 0 -4.465255 -0.586121 0.003407 12 7 0 -3.538021 1.682831 -0.245956 13 8 0 -5.429705 -0.470604 0.950782 14 8 0 -4.597350 -1.283858 -0.979478 15 1 0 3.284156 -1.075407 -1.126718 16 1 0 2.232169 1.191070 -0.789820 17 1 0 2.167283 0.893685 0.939096 18 1 0 3.987338 -2.288147 0.745793 19 1 0 3.408126 -1.172686 1.796911 20 1 0 0.720006 -0.755920 -1.221738 21 1 0 0.678650 -1.113714 0.513465 22 1 0 6.403017 0.171654 -0.682720 23 1 0 -1.779718 -1.196583 0.208639 24 1 0 -2.131832 -0.447813 -1.352962 25 1 0 -3.184247 0.446667 1.380312 26 1 0 -4.360998 2.094217 0.189780 27 1 0 -3.712925 1.630805 -1.248888 28 1 0 -6.173190 -1.027657 0.654445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8880759 0.1606295 0.1552377 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.5724716716 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76660400 A.U. after 12 cycles Convg = 0.7535D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001270487 RMS 0.000223498 Step number 22 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 2.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00200 0.00277 0.00293 0.00396 Eigenvalues --- 0.00574 0.00739 0.00777 0.01118 0.03025 Eigenvalues --- 0.03407 0.03751 0.03999 0.04100 0.04250 Eigenvalues --- 0.04411 0.04713 0.04751 0.04892 0.04958 Eigenvalues --- 0.05012 0.05264 0.05590 0.05725 0.06049 Eigenvalues --- 0.06579 0.06855 0.08235 0.10999 0.11200 Eigenvalues --- 0.12143 0.13639 0.13966 0.15339 0.15962 Eigenvalues --- 0.16002 0.16018 0.16119 0.16241 0.17631 Eigenvalues --- 0.18151 0.18836 0.19620 0.21348 0.22082 Eigenvalues --- 0.23155 0.24705 0.24966 0.25081 0.25632 Eigenvalues --- 0.26189 0.26402 0.27888 0.28347 0.28624 Eigenvalues --- 0.32329 0.33035 0.34227 0.34275 0.34368 Eigenvalues --- 0.34498 0.34509 0.34528 0.34577 0.35294 Eigenvalues --- 0.35682 0.36645 0.37761 0.43997 0.44024 Eigenvalues --- 0.44114 0.44338 0.49530 0.76838 0.91863 Eigenvalues --- 0.94230 1.02840 1.829871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.34430 -0.34430 Cosine: 0.984 > 0.500 Length: 1.408 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03562553 RMS(Int)= 0.00102245 Iteration 2 RMS(Cart)= 0.00135677 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90139 -0.00024 0.00085 0.00136 0.00222 2.90361 R2 2.88692 0.00042 0.00017 0.00063 0.00081 2.88772 R3 2.78236 0.00024 -0.00082 -0.00128 -0.00210 2.78025 R4 2.06940 -0.00001 -0.00010 -0.00023 -0.00034 2.06906 R5 2.89171 -0.00010 -0.00001 -0.00002 -0.00004 2.89167 R6 2.07265 0.00005 0.00010 0.00026 0.00036 2.07301 R7 2.07235 0.00000 -0.00002 -0.00011 -0.00014 2.07222 R8 2.56383 0.00102 -0.00126 -0.00127 -0.00253 2.56130 R9 2.29159 -0.00024 0.00033 0.00036 0.00070 2.29228 R10 1.92531 -0.00001 0.00003 0.00015 0.00018 1.92549 R11 1.92798 -0.00003 0.00002 0.00018 0.00020 1.92818 R12 3.47496 0.00024 -0.00014 0.00011 -0.00002 3.47493 R13 2.07299 0.00003 -0.00001 0.00004 0.00003 2.07303 R14 2.06638 0.00013 -0.00010 -0.00019 -0.00029 2.06609 R15 1.84314 0.00127 -0.00034 0.00006 -0.00027 1.84286 R16 3.47005 0.00038 -0.00029 -0.00002 -0.00031 3.46974 R17 2.88820 0.00005 0.00040 0.00061 0.00101 2.88921 R18 2.07022 -0.00003 0.00008 0.00017 0.00025 2.07046 R19 2.06928 0.00002 0.00002 -0.00002 -0.00000 2.06927 R20 2.89243 0.00013 0.00012 0.00031 0.00043 2.89286 R21 2.77383 0.00012 -0.00048 -0.00060 -0.00108 2.77275 R22 2.06752 0.00002 -0.00014 -0.00026 -0.00041 2.06712 R23 2.56406 0.00075 -0.00071 -0.00040 -0.00111 2.56295 R24 2.29145 -0.00015 0.00019 0.00014 0.00032 2.29177 R25 1.92381 -0.00002 0.00001 0.00009 0.00010 1.92391 R26 1.92638 0.00000 -0.00001 0.00007 0.00005 1.92644 R27 1.84274 0.00127 -0.00036 0.00001 -0.00036 1.84239 A1 1.92838 -0.00011 -0.00197 -0.00380 -0.00576 1.92262 A2 1.93179 -0.00023 -0.00000 0.00016 0.00015 1.93195 A3 1.91993 0.00010 -0.00054 -0.00044 -0.00099 1.91894 A4 1.91906 0.00035 0.00102 0.00088 0.00189 1.92095 A5 1.89066 -0.00003 0.00040 0.00130 0.00168 1.89235 A6 1.87277 -0.00006 0.00121 0.00210 0.00331 1.87608 A7 1.96004 -0.00024 0.00043 0.00049 0.00092 1.96097 A8 1.89957 0.00008 -0.00045 -0.00102 -0.00147 1.89810 A9 1.89782 0.00006 -0.00021 -0.00004 -0.00025 1.89757 A10 1.91821 0.00017 -0.00054 -0.00075 -0.00128 1.91693 A11 1.92925 0.00000 0.00021 0.00072 0.00093 1.93018 A12 1.85573 -0.00005 0.00056 0.00058 0.00114 1.85687 A13 1.95347 0.00005 0.00226 0.00311 0.00536 1.95883 A14 2.18880 0.00002 -0.00235 -0.00322 -0.00558 2.18322 A15 2.13822 -0.00006 0.00022 0.00015 0.00038 2.13860 A16 1.92394 -0.00000 0.00054 0.00068 0.00122 1.92516 A17 1.90762 -0.00016 -0.00027 -0.00027 -0.00055 1.90708 A18 1.86643 0.00001 -0.00020 -0.00047 -0.00066 1.86577 A19 1.91146 0.00026 -0.00038 -0.00001 -0.00039 1.91108 A20 1.92267 -0.00006 0.00009 0.00019 0.00027 1.92294 A21 1.91926 -0.00010 0.00001 -0.00013 -0.00011 1.91914 A22 1.90649 -0.00010 0.00005 -0.00009 -0.00003 1.90646 A23 1.91872 -0.00003 0.00017 0.00036 0.00054 1.91925 A24 1.88506 0.00002 0.00006 -0.00033 -0.00027 1.88479 A25 1.85481 -0.00018 0.00022 -0.00070 -0.00047 1.85433 A26 1.71463 0.00040 -0.00030 -0.00013 -0.00042 1.71421 A27 1.92953 0.00024 -0.00019 -0.00010 -0.00029 1.92924 A28 1.90039 -0.00002 -0.00020 -0.00022 -0.00043 1.89996 A29 1.93203 -0.00005 -0.00004 0.00028 0.00024 1.93227 A30 1.90658 -0.00010 0.00011 0.00016 0.00028 1.90686 A31 1.91698 -0.00006 -0.00023 -0.00055 -0.00078 1.91620 A32 1.87736 -0.00002 0.00057 0.00045 0.00102 1.87838 A33 1.92219 -0.00014 -0.00054 -0.00132 -0.00186 1.92033 A34 1.93401 0.00008 -0.00019 -0.00032 -0.00051 1.93350 A35 1.91423 -0.00000 0.00009 0.00049 0.00058 1.91481 A36 1.92838 0.00004 -0.00012 -0.00057 -0.00069 1.92769 A37 1.89399 0.00003 0.00034 0.00101 0.00135 1.89534 A38 1.86989 -0.00001 0.00046 0.00081 0.00128 1.87116 A39 1.94279 0.00005 0.00118 0.00139 0.00257 1.94536 A40 2.19936 -0.00003 -0.00139 -0.00148 -0.00286 2.19650 A41 2.13828 -0.00000 0.00013 -0.00006 0.00007 2.13835 A42 1.92929 -0.00009 0.00050 0.00070 0.00120 1.93048 A43 1.92430 -0.00011 -0.00005 0.00008 0.00003 1.92433 A44 1.87866 0.00002 0.00008 -0.00004 0.00005 1.87871 A45 1.85577 -0.00020 0.00025 -0.00069 -0.00045 1.85532 D1 3.08142 0.00002 0.00078 0.00028 0.00106 3.08248 D2 0.95349 -0.00009 0.00148 0.00161 0.00310 0.95659 D3 -1.06107 -0.00009 0.00118 0.00150 0.00268 -1.05840 D4 -1.07180 0.00023 0.00072 -0.00107 -0.00035 -1.07215 D5 3.08345 0.00012 0.00143 0.00026 0.00169 3.08514 D6 1.06889 0.00011 0.00112 0.00014 0.00127 1.07016 D7 0.99480 0.00007 0.00188 0.00135 0.00322 0.99802 D8 -1.13313 -0.00004 0.00258 0.00268 0.00526 -1.12787 D9 3.13549 -0.00005 0.00228 0.00256 0.00484 3.14033 D10 -2.51333 0.00011 0.03025 0.05664 0.08689 -2.42645 D11 0.70580 -0.00000 0.02839 0.05603 0.08442 0.79022 D12 1.63242 0.00024 0.03088 0.05838 0.08927 1.72168 D13 -1.43163 0.00013 0.02902 0.05777 0.08680 -1.34484 D14 -0.40914 0.00014 0.02864 0.05462 0.08325 -0.32589 D15 2.80999 0.00003 0.02678 0.05400 0.08078 2.89078 D16 3.04695 0.00006 -0.00541 -0.00654 -0.01195 3.03501 D17 -1.18962 -0.00002 -0.00550 -0.00687 -0.01236 -1.20198 D18 -1.10081 -0.00000 -0.00721 -0.01062 -0.01783 -1.11865 D19 0.94580 -0.00008 -0.00729 -0.01095 -0.01825 0.92755 D20 0.95189 0.00012 -0.00550 -0.00739 -0.01288 0.93901 D21 2.99850 0.00004 -0.00558 -0.00772 -0.01330 2.98520 D22 3.11349 -0.00003 0.00495 0.00965 0.01461 3.12810 D23 -1.07243 -0.00003 0.00484 0.00965 0.01449 -1.05795 D24 1.00327 -0.00010 0.00498 0.00928 0.01426 1.01753 D25 -1.05241 0.00002 0.00430 0.00816 0.01246 -1.03995 D26 1.04485 0.00003 0.00418 0.00816 0.01234 1.05719 D27 3.12055 -0.00005 0.00432 0.00779 0.01211 3.13267 D28 0.99065 0.00006 0.00478 0.00884 0.01363 1.00428 D29 3.08791 0.00007 0.00466 0.00884 0.01351 3.10142 D30 -1.11957 -0.00001 0.00480 0.00848 0.01328 -1.10629 D31 -3.06531 -0.00009 -0.00382 -0.00521 -0.00904 -3.07435 D32 0.00134 0.00002 -0.00217 -0.00480 -0.00695 -0.00561 D33 -3.14000 0.00002 0.00190 0.00338 0.00528 -3.13472 D34 1.03608 0.00000 0.00199 0.00321 0.00521 1.04128 D35 -1.02945 0.00005 0.00179 0.00345 0.00523 -1.02422 D36 2.79237 -0.00005 0.00158 0.00104 0.00262 2.79499 D37 0.69776 -0.00006 0.00168 0.00104 0.00272 0.70048 D38 -1.36255 0.00000 0.00113 0.00046 0.00160 -1.36095 D39 3.09142 0.00006 -0.00242 0.00015 -0.00227 3.08915 D40 0.95238 0.00004 -0.00177 0.00199 0.00022 0.95261 D41 -1.10848 0.00001 -0.00228 0.00088 -0.00140 -1.10988 D42 -1.10087 0.00012 -0.00271 -0.00009 -0.00280 -1.10367 D43 3.04327 0.00010 -0.00206 0.00176 -0.00031 3.04297 D44 0.98241 0.00007 -0.00257 0.00064 -0.00193 0.98049 D45 0.95432 -0.00000 -0.00209 0.00023 -0.00185 0.95247 D46 -1.18471 -0.00002 -0.00143 0.00207 0.00064 -1.18407 D47 3.03761 -0.00005 -0.00194 0.00096 -0.00098 3.03663 D48 2.65059 -0.00011 -0.01924 -0.03321 -0.05246 2.59813 D49 -0.56938 0.00001 -0.02038 -0.03517 -0.05556 -0.62494 D50 -1.49025 -0.00007 -0.01993 -0.03490 -0.05483 -1.54508 D51 1.57296 0.00005 -0.02107 -0.03686 -0.05792 1.51504 D52 0.55502 -0.00004 -0.01924 -0.03364 -0.05288 0.50214 D53 -2.66495 0.00008 -0.02038 -0.03560 -0.05597 -2.72093 D54 -3.07586 -0.00011 0.00409 0.00484 0.00893 -3.06693 D55 1.13225 -0.00000 0.00371 0.00439 0.00810 1.14035 D56 1.07189 -0.00002 0.00499 0.00712 0.01211 1.08401 D57 -1.00319 0.00008 0.00461 0.00668 0.01128 -0.99190 D58 -0.98820 -0.00008 0.00438 0.00574 0.01012 -0.97808 D59 -3.06328 0.00003 0.00399 0.00530 0.00929 -3.05399 D60 3.05624 0.00011 0.00038 0.00079 0.00117 3.05742 D61 -0.01018 -0.00001 0.00155 0.00275 0.00431 -0.00587 Item Value Threshold Converged? Maximum Force 0.001270 0.002500 YES RMS Force 0.000223 0.001667 YES Maximum Displacement 0.174280 0.010000 NO RMS Displacement 0.035638 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536523 0.000000 3 C 1.528118 2.512832 0.000000 4 N 1.471247 2.474480 2.458087 0.000000 5 C 2.547738 1.530206 3.887227 2.999207 0.000000 6 O 2.395737 3.604777 1.355381 3.238134 4.830298 7 O 2.436744 2.939463 1.213024 3.119936 4.427266 8 S 4.170610 2.757017 5.262050 4.676725 1.838854 9 C 5.322076 4.177094 6.644776 5.547818 2.778088 10 C 6.676784 5.417097 7.921593 6.850946 4.148302 11 C 7.780551 6.660084 9.127538 7.836275 5.255664 12 N 7.209610 5.807355 8.298929 7.631747 4.754016 13 O 8.792912 7.648585 10.111201 8.729784 6.301113 14 O 8.003997 7.004374 9.406433 8.099760 5.532360 15 H 1.094900 2.169693 2.142778 2.081276 2.773738 16 H 2.155937 1.096991 2.693583 3.410528 2.164234 17 H 2.155234 1.096570 2.740137 2.720474 2.173538 18 H 2.059884 3.364096 2.700528 1.018923 3.888894 19 H 2.048511 2.742669 2.601632 1.020350 3.434476 20 H 2.803334 2.168616 4.187862 3.388529 1.096998 21 H 2.780283 2.163113 4.206899 2.650300 1.093330 22 H 3.223090 4.308991 1.878195 3.987160 5.645811 23 H 5.147211 4.221983 6.565498 5.093971 2.742194 24 H 5.572392 4.533275 6.913198 5.936818 3.125036 25 H 6.759463 5.493884 7.949588 6.786370 4.343759 26 H 8.125917 6.700986 9.183146 8.495872 5.686648 27 H 7.443888 6.092023 8.549597 7.974589 5.004338 28 H 9.513645 8.430258 10.877039 9.421460 7.026730 6 7 8 9 10 6 O 0.000000 7 O 2.253181 0.000000 8 S 6.312276 5.518317 0.000000 9 C 7.579945 7.069925 1.836107 0.000000 10 C 8.942761 8.200358 2.771005 1.528904 0.000000 11 C 10.069416 9.510126 4.152048 2.506801 1.530835 12 N 9.312937 8.493614 3.059391 2.466240 1.467278 13 O 11.129009 10.396166 5.118224 3.642268 2.387910 14 O 10.221565 9.923726 4.670368 2.895325 2.447211 15 H 2.425176 3.267147 4.484556 5.413700 6.870118 16 H 3.620081 3.068213 2.930730 4.491533 5.679289 17 H 4.033648 2.711764 2.923572 4.489670 5.520246 18 H 3.083054 3.472532 5.634008 6.407119 7.751845 19 H 3.588818 2.853892 4.875621 5.883009 7.047710 20 H 4.867758 4.947671 2.431813 2.922024 4.422998 21 H 5.169734 4.730380 2.439201 2.922454 4.227082 22 H 0.975200 2.282181 7.022849 8.395158 9.709976 23 H 7.488572 7.043208 2.423284 1.095642 2.154715 24 H 7.697976 7.471358 2.447944 1.095012 2.161080 25 H 9.069989 8.102487 2.983848 2.159214 1.093870 26 H 10.239349 9.303599 3.958141 3.357968 2.059369 27 H 9.457924 8.844343 3.442862 2.720162 2.056172 28 H 11.844688 11.222800 5.941296 4.340539 3.218448 11 12 13 14 15 11 C 0.000000 12 N 2.462886 0.000000 13 O 1.356257 3.137508 0.000000 14 O 1.212752 3.207608 2.253577 0.000000 15 H 7.848300 7.404845 8.960627 7.905462 0.000000 16 H 6.969059 5.807862 8.015726 7.270696 2.518292 17 H 6.860860 5.888040 7.701946 7.376086 3.064705 18 H 8.655591 8.569747 9.565456 8.838388 2.337572 19 H 8.115667 7.807735 8.896692 8.515103 2.927845 20 H 5.331793 5.001652 6.512898 5.365966 2.581265 21 H 5.193522 5.115170 6.126763 5.508545 3.092560 22 H 10.893607 10.015717 11.925949 11.092595 3.382392 23 H 2.761931 3.404097 3.764488 3.089967 5.246543 24 H 2.699529 2.781170 4.016119 2.631039 5.453233 25 H 2.146616 2.073454 2.453286 3.257210 7.109133 26 H 2.694140 1.018087 2.930677 3.558827 8.372898 27 H 2.649007 1.019426 3.523944 3.015160 7.499369 28 H 1.879437 3.909275 0.974950 2.283528 9.608019 16 17 18 19 20 16 H 0.000000 17 H 1.756348 0.000000 18 H 4.188368 3.674099 0.000000 19 H 3.699754 2.565500 1.638231 0.000000 20 H 2.506550 3.080541 4.094561 4.062622 0.000000 21 H 3.069218 2.530709 3.524846 3.030919 1.771910 22 H 4.240377 4.572929 3.804534 4.152805 5.757927 23 H 4.771681 4.521846 5.894747 5.438700 2.918767 24 H 4.696280 5.056906 6.715000 6.422635 2.872227 25 H 5.874334 5.391106 7.717365 6.832318 4.847786 26 H 6.712732 6.682810 9.449458 8.604265 5.992510 27 H 5.980195 6.332480 8.869155 8.261747 5.038016 28 H 8.799071 8.548698 10.212019 9.642203 7.135445 21 22 23 24 25 21 H 0.000000 22 H 5.997547 0.000000 23 H 2.475014 8.337566 0.000000 24 H 3.433569 8.550424 1.768032 0.000000 25 H 4.258267 9.792879 2.459324 3.062490 0.000000 26 H 5.980407 10.916758 4.182884 3.717378 2.346660 27 H 5.472242 10.186548 3.724718 2.615873 2.931480 28 H 6.826286 12.670904 4.394497 4.542894 3.403793 26 27 28 26 H 0.000000 27 H 1.644633 0.000000 28 H 3.678993 4.114143 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.312731 -0.572564 -0.168908 2 6 0 2.123644 0.388980 -0.019217 3 6 0 4.628776 0.193998 -0.044205 4 7 0 3.250953 -1.637446 0.844393 5 6 0 0.778716 -0.313169 -0.218421 6 8 0 5.553777 -0.225749 -0.941559 7 8 0 4.872688 1.027555 0.802624 8 16 0 -0.585458 0.900391 -0.000052 9 6 0 -1.997587 -0.238259 -0.284053 10 6 0 -3.283863 0.346346 0.300138 11 6 0 -4.466157 -0.575962 -0.008060 12 7 0 -3.531731 1.691971 -0.229730 13 8 0 -5.406220 -0.520660 0.967981 14 8 0 -4.619066 -1.219096 -1.024803 15 1 0 3.283602 -1.052320 -1.152672 16 1 0 2.231845 1.200083 -0.749830 17 1 0 2.171601 0.856509 0.971532 18 1 0 3.982719 -2.326682 0.678033 19 1 0 3.425705 -1.235833 1.765959 20 1 0 0.721965 -0.743184 -1.226028 21 1 0 0.672611 -1.127907 0.502908 22 1 0 6.369346 0.271718 -0.745626 23 1 0 -1.783050 -1.196597 0.201739 24 1 0 -2.130412 -0.431201 -1.353718 25 1 0 -3.187304 0.438735 1.385814 26 1 0 -4.349315 2.106533 0.213212 27 1 0 -3.711946 1.648886 -1.232174 28 1 0 -6.151581 -1.069299 0.661453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8737791 0.1606241 0.1556400 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.5533391435 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76666888 A.U. after 12 cycles Convg = 0.6807D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001560155 RMS 0.000289436 Step number 23 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 2.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00082 0.00001 0.00281 0.00296 0.00384 Eigenvalues --- 0.00474 0.00581 0.00739 0.00906 0.01546 Eigenvalues --- 0.03258 0.03599 0.03999 0.04103 0.04231 Eigenvalues --- 0.04292 0.04719 0.04736 0.04897 0.04954 Eigenvalues --- 0.04992 0.05213 0.05480 0.05728 0.05905 Eigenvalues --- 0.06387 0.06843 0.08250 0.11009 0.11196 Eigenvalues --- 0.12145 0.12617 0.13672 0.13980 0.15877 Eigenvalues --- 0.16000 0.16009 0.16122 0.16176 0.17550 Eigenvalues --- 0.18067 0.18913 0.19638 0.21337 0.22099 Eigenvalues --- 0.23016 0.24506 0.24912 0.25030 0.25630 Eigenvalues --- 0.26238 0.26574 0.27887 0.28315 0.28499 Eigenvalues --- 0.31332 0.33055 0.34208 0.34240 0.34357 Eigenvalues --- 0.34500 0.34525 0.34531 0.34615 0.34862 Eigenvalues --- 0.35783 0.37095 0.37844 0.44001 0.44020 Eigenvalues --- 0.44094 0.44226 0.48685 0.76836 0.92177 Eigenvalues --- 0.94224 1.02395 1.449051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000821 Eigenvector: 1 R1 -0.01313 R2 -0.01942 R3 0.02084 R4 -0.00848 R5 0.00224 R6 0.00430 R7 -0.00281 R8 0.02000 R9 -0.00337 R10 -0.00076 R11 -0.00180 R12 0.00349 R13 -0.00074 R14 0.00174 R15 0.00784 R16 0.00844 R17 -0.01139 R18 0.00252 R19 -0.00361 R20 -0.01126 R21 0.02002 R22 -0.00554 R23 0.01208 R24 -0.00108 R25 0.00032 R26 -0.00023 R27 0.00752 A1 0.05464 A2 -0.00857 A3 0.02863 A4 -0.10278 A5 0.03845 A6 -0.01109 A7 -0.01056 A8 0.01638 A9 -0.00439 A10 0.00180 A11 0.00298 A12 -0.00575 A13 -0.03875 A14 0.02711 A15 0.00360 A16 -0.01309 A17 -0.00427 A18 0.01463 A19 0.01325 A20 -0.00115 A21 -0.00591 A22 0.00531 A23 -0.01047 A24 -0.00127 A25 0.00590 A26 -0.00059 A27 0.01333 A28 -0.00727 A29 0.01048 A30 -0.00674 A31 -0.00168 A32 -0.00903 A33 0.01472 A34 -0.00066 A35 0.01400 A36 -0.05955 A37 0.03231 A38 -0.00014 A39 -0.01974 A40 0.01788 A41 0.00092 A42 0.00059 A43 0.00377 A44 0.01025 A45 -0.00077 D1 0.07411 D2 0.06738 D3 0.06775 D4 -0.02435 D5 -0.03108 D6 -0.03071 D7 -0.02537 D8 -0.03210 D9 -0.03173 D10 0.12636 D11 0.24554 D12 0.16922 D13 0.28839 D14 0.21808 D15 0.33725 D16 0.04982 D17 0.05742 D18 0.04369 D19 0.05129 D20 0.02682 D21 0.03442 D22 -0.17976 D23 -0.16558 D24 -0.17151 D25 -0.16475 D26 -0.15056 D27 -0.15650 D28 -0.16892 D29 -0.15473 D30 -0.16066 D31 0.17123 D32 0.05680 D33 -0.07744 D34 -0.08747 D35 -0.08292 D36 -0.02972 D37 -0.02500 D38 -0.01571 D39 -0.05543 D40 0.01023 D41 0.00209 D42 -0.06043 D43 0.00523 D44 -0.00292 D45 -0.07634 D46 -0.01068 D47 -0.01882 D48 -0.17629 D49 -0.18930 D50 -0.20714 D51 -0.22015 D52 -0.22214 D53 -0.23515 D54 -0.02640 D55 -0.04188 D56 -0.00395 D57 -0.01942 D58 -0.00988 D59 -0.02535 D60 -0.08917 D61 -0.07764 Cosine: -0.741 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.84368 -0.84368 Cosine: 0.977 > 0.500 Length: 1.792 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.06852636 RMS(Int)= 0.00474128 Iteration 2 RMS(Cart)= 0.00578171 RMS(Int)= 0.00003231 Iteration 3 RMS(Cart)= 0.00003807 RMS(Int)= 0.00001454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001454 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90361 -0.00037 0.00187 -0.00043 0.00144 2.90505 R2 2.88772 0.00036 0.00068 -0.00360 -0.00292 2.88480 R3 2.78025 0.00030 -0.00178 0.00098 -0.00079 2.77946 R4 2.06906 -0.00005 -0.00028 -0.00225 -0.00253 2.06653 R5 2.89167 -0.00016 -0.00003 0.00027 0.00024 2.89191 R6 2.07301 0.00008 0.00030 0.00150 0.00180 2.07481 R7 2.07222 0.00000 -0.00011 -0.00067 -0.00078 2.07143 R8 2.56130 0.00143 -0.00214 0.00231 0.00018 2.56148 R9 2.29228 -0.00032 0.00059 -0.00037 0.00022 2.29250 R10 1.92549 -0.00010 0.00015 -0.00067 -0.00052 1.92497 R11 1.92818 -0.00014 0.00017 -0.00097 -0.00080 1.92739 R12 3.47493 0.00026 -0.00002 0.00080 0.00078 3.47572 R13 2.07303 0.00000 0.00003 -0.00037 -0.00034 2.07268 R14 2.06609 0.00023 -0.00024 0.00054 0.00029 2.06639 R15 1.84286 0.00156 -0.00023 0.00182 0.00159 1.84445 R16 3.46974 0.00046 -0.00026 0.00207 0.00181 3.47155 R17 2.88921 -0.00001 0.00085 -0.00199 -0.00114 2.88807 R18 2.07046 -0.00005 0.00021 0.00050 0.00071 2.07117 R19 2.06927 0.00003 -0.00000 -0.00077 -0.00077 2.06850 R20 2.89286 0.00007 0.00036 -0.00199 -0.00162 2.89124 R21 2.77275 0.00022 -0.00091 0.00367 0.00276 2.77551 R22 2.06712 0.00001 -0.00034 -0.00153 -0.00187 2.06525 R23 2.56295 0.00093 -0.00094 0.00190 0.00096 2.56392 R24 2.29177 -0.00015 0.00027 -0.00005 0.00022 2.29199 R25 1.92391 -0.00007 0.00008 -0.00010 -0.00002 1.92389 R26 1.92644 -0.00004 0.00005 -0.00031 -0.00027 1.92617 R27 1.84239 0.00155 -0.00030 0.00160 0.00130 1.84369 A1 1.92262 0.00009 -0.00486 0.00919 0.00424 1.92686 A2 1.93195 -0.00045 0.00013 -0.00362 -0.00351 1.92844 A3 1.91894 0.00009 -0.00083 0.00292 0.00205 1.92099 A4 1.92095 0.00039 0.00159 -0.01714 -0.01554 1.90541 A5 1.89235 -0.00008 0.00142 0.00801 0.00941 1.90175 A6 1.87608 -0.00004 0.00280 0.00063 0.00347 1.87954 A7 1.96097 -0.00040 0.00078 -0.00361 -0.00283 1.95814 A8 1.89810 0.00018 -0.00124 0.00589 0.00465 1.90274 A9 1.89757 0.00007 -0.00021 -0.00314 -0.00336 1.89421 A10 1.91693 0.00024 -0.00108 0.00118 0.00010 1.91703 A11 1.93018 -0.00001 0.00078 -0.00130 -0.00053 1.92965 A12 1.85687 -0.00007 0.00096 0.00134 0.00230 1.85917 A13 1.95883 -0.00001 0.00453 -0.00461 -0.00009 1.95874 A14 2.18322 0.00006 -0.00470 0.00162 -0.00309 2.18013 A15 2.13860 -0.00002 0.00032 0.00251 0.00282 2.14142 A16 1.92516 -0.00008 0.00103 -0.00505 -0.00403 1.92113 A17 1.90708 -0.00035 -0.00046 -0.00542 -0.00589 1.90118 A18 1.86577 0.00010 -0.00056 0.00217 0.00158 1.86735 A19 1.91108 0.00034 -0.00033 0.00342 0.00310 1.91417 A20 1.92294 -0.00013 0.00023 -0.00103 -0.00080 1.92214 A21 1.91914 -0.00011 -0.00010 -0.00168 -0.00177 1.91737 A22 1.90646 -0.00009 -0.00003 0.00287 0.00284 1.90930 A23 1.91925 -0.00008 0.00045 -0.00352 -0.00306 1.91619 A24 1.88479 0.00005 -0.00022 -0.00013 -0.00035 1.88444 A25 1.85433 -0.00002 -0.00040 0.00475 0.00435 1.85869 A26 1.71421 0.00050 -0.00036 -0.00015 -0.00051 1.71370 A27 1.92924 0.00035 -0.00024 0.00421 0.00397 1.93320 A28 1.89996 -0.00003 -0.00036 -0.00242 -0.00277 1.89719 A29 1.93227 -0.00009 0.00020 0.00207 0.00227 1.93455 A30 1.90686 -0.00015 0.00023 -0.00165 -0.00141 1.90544 A31 1.91620 -0.00007 -0.00066 -0.00096 -0.00162 1.91458 A32 1.87838 -0.00001 0.00086 -0.00149 -0.00063 1.87775 A33 1.92033 -0.00009 -0.00157 0.00134 -0.00028 1.92005 A34 1.93350 0.00007 -0.00043 -0.00074 -0.00120 1.93230 A35 1.91481 -0.00005 0.00049 0.00172 0.00220 1.91701 A36 1.92769 0.00000 -0.00059 -0.01152 -0.01211 1.91558 A37 1.89534 0.00004 0.00114 0.00755 0.00870 1.90404 A38 1.87116 0.00001 0.00108 0.00189 0.00299 1.87416 A39 1.94536 0.00009 0.00216 -0.00126 0.00090 1.94626 A40 2.19650 -0.00012 -0.00241 0.00081 -0.00161 2.19489 A41 2.13835 0.00005 0.00006 0.00088 0.00094 2.13930 A42 1.93048 -0.00013 0.00101 0.00088 0.00189 1.93237 A43 1.92433 -0.00021 0.00002 -0.00070 -0.00068 1.92365 A44 1.87871 0.00006 0.00004 0.00223 0.00227 1.88097 A45 1.85532 -0.00009 -0.00038 0.00184 0.00146 1.85678 D1 3.08248 0.00010 0.00090 0.02219 0.02309 3.10557 D2 0.95659 -0.00007 0.00261 0.01897 0.02160 0.97818 D3 -1.05840 -0.00012 0.00226 0.01591 0.01819 -1.04021 D4 -1.07215 0.00036 -0.00029 0.00436 0.00405 -1.06810 D5 3.08514 0.00019 0.00142 0.00114 0.00256 3.08770 D6 1.07016 0.00013 0.00107 -0.00192 -0.00085 1.06931 D7 0.99802 0.00009 0.00272 0.00474 0.00744 1.00546 D8 -1.12787 -0.00008 0.00443 0.00152 0.00595 -1.12192 D9 3.14033 -0.00014 0.00408 -0.00154 0.00254 -3.14032 D10 -2.42645 0.00017 0.07331 0.12457 0.19786 -2.22858 D11 0.79022 -0.00010 0.07122 0.13165 0.20286 0.99308 D12 1.72168 0.00042 0.07531 0.13442 0.20972 1.93140 D13 -1.34484 0.00014 0.07323 0.14150 0.21471 -1.13012 D14 -0.32589 0.00029 0.07024 0.13864 0.20891 -0.11697 D15 2.89078 0.00001 0.06815 0.14573 0.21391 3.10468 D16 3.03501 0.00001 -0.01008 0.00235 -0.00777 3.02724 D17 -1.20198 -0.00012 -0.01043 -0.00120 -0.01166 -1.21364 D18 -1.11865 0.00009 -0.01504 -0.00003 -0.01505 -1.13370 D19 0.92755 -0.00004 -0.01540 -0.00358 -0.01894 0.90861 D20 0.93901 0.00019 -0.01087 0.00051 -0.01036 0.92865 D21 2.98520 0.00006 -0.01122 -0.00304 -0.01425 2.97096 D22 3.12810 -0.00012 0.01232 -0.03632 -0.02400 3.10410 D23 -1.05795 -0.00009 0.01222 -0.03125 -0.01903 -1.07697 D24 1.01753 -0.00018 0.01203 -0.03309 -0.02106 0.99648 D25 -1.03995 0.00001 0.01051 -0.03042 -0.01991 -1.05987 D26 1.05719 0.00004 0.01041 -0.02536 -0.01495 1.04224 D27 3.13267 -0.00005 0.01022 -0.02719 -0.01697 3.11569 D28 1.00428 0.00007 0.01150 -0.02885 -0.01735 0.98693 D29 3.10142 0.00010 0.01140 -0.02378 -0.01238 3.08903 D30 -1.10629 0.00001 0.01120 -0.02562 -0.01441 -1.12070 D31 -3.07435 -0.00012 -0.00762 0.01818 0.01056 -3.06379 D32 -0.00561 0.00015 -0.00587 0.01127 0.00540 -0.00021 D33 -3.13472 0.00002 0.00445 -0.01420 -0.00974 3.13873 D34 1.04128 0.00002 0.00439 -0.01683 -0.01244 1.02884 D35 -1.02422 0.00005 0.00441 -0.01631 -0.01190 -1.03611 D36 2.79499 -0.00008 0.00221 -0.01406 -0.01186 2.78313 D37 0.70048 -0.00009 0.00230 -0.01309 -0.01079 0.68969 D38 -1.36095 0.00000 0.00135 -0.01102 -0.00966 -1.37061 D39 3.08915 0.00004 -0.00191 -0.01375 -0.01567 3.07348 D40 0.95261 0.00004 0.00019 0.00038 0.00058 0.95318 D41 -1.10988 0.00001 -0.00118 -0.00256 -0.00374 -1.11362 D42 -1.10367 0.00012 -0.00236 -0.01517 -0.01754 -1.12121 D43 3.04297 0.00013 -0.00026 -0.00104 -0.00129 3.04168 D44 0.98049 0.00009 -0.00163 -0.00398 -0.00561 0.97488 D45 0.95247 -0.00003 -0.00156 -0.01851 -0.02008 0.93239 D46 -1.18407 -0.00002 0.00054 -0.00438 -0.00383 -1.18791 D47 3.03663 -0.00006 -0.00083 -0.00733 -0.00815 3.02848 D48 2.59813 -0.00018 -0.04426 -0.07930 -0.12357 2.47456 D49 -0.62494 0.00007 -0.04687 -0.07337 -0.12025 -0.74519 D50 -1.54508 -0.00014 -0.04626 -0.08706 -0.13329 -1.67838 D51 1.51504 0.00011 -0.04887 -0.08113 -0.12997 1.38506 D52 0.50214 -0.00010 -0.04461 -0.08687 -0.13150 0.37064 D53 -2.72093 0.00015 -0.04722 -0.08094 -0.12818 -2.84911 D54 -3.06693 -0.00011 0.00753 0.00244 0.00999 -3.05693 D55 1.14035 0.00003 0.00683 -0.00043 0.00642 1.14677 D56 1.08401 -0.00005 0.01022 0.00911 0.01932 1.10332 D57 -0.99190 0.00009 0.00952 0.00624 0.01575 -0.97616 D58 -0.97808 -0.00012 0.00854 0.00527 0.01381 -0.96427 D59 -3.05399 0.00003 0.00784 0.00240 0.01024 -3.04375 D60 3.05742 0.00013 0.00099 -0.01300 -0.01201 3.04541 D61 -0.00587 -0.00011 0.00363 -0.01870 -0.01506 -0.02093 Item Value Threshold Converged? Maximum Force 0.001560 0.002500 YES RMS Force 0.000289 0.001667 YES Maximum Displacement 0.358025 0.010000 NO RMS Displacement 0.070121 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537286 0.000000 3 C 1.526573 2.515909 0.000000 4 N 1.470828 2.471770 2.443049 0.000000 5 C 2.546058 1.530333 3.887979 2.990474 0.000000 6 O 2.394426 3.534517 1.355475 3.331187 4.776997 7 O 2.433506 3.016599 1.213141 3.008608 4.476825 8 S 4.172121 2.760446 5.269899 4.659198 1.839269 9 C 5.320196 4.179393 6.647788 5.532396 2.778516 10 C 6.672982 5.421705 7.924493 6.823930 4.147634 11 C 7.775704 6.662890 9.127874 7.816656 5.254864 12 N 7.216962 5.816449 8.316094 7.612842 4.758848 13 O 8.720857 7.606734 10.052074 8.614144 6.245547 14 O 8.057763 7.045490 9.456765 8.165447 5.581684 15 H 1.093560 2.170860 2.147380 2.082477 2.775993 16 H 2.160746 1.097945 2.712403 3.411712 2.165132 17 H 2.153106 1.096156 2.732787 2.713712 2.172956 18 H 2.056554 3.359993 2.686471 1.018649 3.876824 19 H 2.043750 2.740060 2.569667 1.019929 3.430759 20 H 2.808833 2.168010 4.198525 3.392965 1.096817 21 H 2.766900 2.162051 4.191000 2.627982 1.093485 22 H 3.224020 4.264725 1.881820 4.050905 5.611437 23 H 5.133144 4.218904 6.554011 5.069736 2.735072 24 H 5.581028 4.538229 6.927250 5.938594 3.132497 25 H 6.751474 5.501702 7.947903 6.748400 4.342115 26 H 8.127766 6.706454 9.194372 8.467806 5.687762 27 H 7.461973 6.106068 8.578683 7.970422 5.016332 28 H 9.459509 8.401569 10.833066 9.332256 6.988001 6 7 8 9 10 6 O 0.000000 7 O 2.255099 0.000000 8 S 6.234872 5.610005 0.000000 9 C 7.517354 7.133041 1.837064 0.000000 10 C 8.877961 8.268734 2.775109 1.528301 0.000000 11 C 10.009372 9.566222 4.153519 2.505355 1.529976 12 N 9.233816 8.603837 3.064265 2.465906 1.468738 13 O 11.021264 10.388630 5.103030 3.606752 2.388318 14 O 10.207161 10.025824 4.686237 2.929226 2.445536 15 H 2.408505 3.279102 4.495476 5.417053 6.873199 16 H 3.493638 3.224427 2.945860 4.497444 5.695285 17 H 3.976500 2.770237 2.918376 4.491449 5.522452 18 H 3.231974 3.330967 5.615780 6.386710 7.719274 19 H 3.674797 2.694352 4.858075 5.874425 7.026188 20 H 4.811575 5.010246 2.434284 2.917683 4.420004 21 H 5.149225 4.719190 2.437311 2.926560 4.223167 22 H 0.976042 2.289469 6.972756 8.353547 9.667840 23 H 7.441066 7.064858 2.422231 1.096018 2.153429 24 H 7.632451 7.553245 2.450267 1.094603 2.159063 25 H 9.016020 8.155285 2.992196 2.159547 1.092881 26 H 10.157267 9.406403 3.959813 3.358154 2.061938 27 H 9.378433 8.974126 3.451254 2.722129 2.056896 28 H 11.753415 11.226386 5.932789 4.318249 3.219305 11 12 13 14 15 11 C 0.000000 12 N 2.452964 0.000000 13 O 1.356766 3.201395 0.000000 14 O 1.212871 3.139752 2.254713 0.000000 15 H 7.845987 7.425319 8.890606 7.962708 0.000000 16 H 6.975556 5.832022 8.001603 7.292105 2.522163 17 H 6.866745 5.886568 7.665002 7.418432 3.062975 18 H 8.628146 8.549349 9.433270 8.903136 2.332621 19 H 8.106511 7.786869 8.793384 8.588579 2.924257 20 H 5.322874 5.010235 6.451869 5.406939 2.592400 21 H 5.197200 5.114870 6.046843 5.588182 3.079559 22 H 10.853023 9.965944 11.839149 11.093649 3.371338 23 H 2.767981 3.403884 3.689928 3.173816 5.230900 24 H 2.687605 2.780639 3.987908 2.641497 5.469603 25 H 2.151542 2.076196 2.432683 3.274496 7.105470 26 H 2.692229 1.018079 3.032625 3.486807 8.388893 27 H 2.629035 1.019284 3.589979 2.913347 7.532766 28 H 1.881363 3.949315 0.975640 2.286679 9.554760 16 17 18 19 20 16 H 0.000000 17 H 1.758291 0.000000 18 H 4.188764 3.667970 0.000000 19 H 3.698790 2.558879 1.638633 0.000000 20 H 2.500948 3.079231 4.095020 4.069245 0.000000 21 H 3.069333 2.534132 3.496404 3.022393 1.771660 22 H 4.158855 4.535418 3.906072 4.211948 5.722333 23 H 4.769675 4.526325 5.861376 5.429295 2.900057 24 H 4.698679 5.058964 6.713483 6.428122 2.877410 25 H 5.898450 5.399699 7.671780 6.802031 4.842102 26 H 6.736050 6.676715 9.419506 8.573237 5.998700 27 H 6.005380 6.334013 8.865059 8.253800 5.055467 28 H 8.790434 8.525531 10.106625 9.566321 7.089349 21 22 23 24 25 21 H 0.000000 22 H 5.982454 0.000000 23 H 2.474140 8.303688 0.000000 24 H 3.448140 8.507474 1.767596 0.000000 25 H 4.248332 9.759527 2.457139 3.060798 0.000000 26 H 5.974772 10.863514 4.183253 3.718909 2.346889 27 H 5.481130 10.138119 3.726382 2.618008 2.932552 28 H 6.771804 12.598514 4.346652 4.522391 3.391426 26 27 28 26 H 0.000000 27 H 1.645874 0.000000 28 H 3.745903 4.155705 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.308760 0.569321 0.211903 2 6 0 2.128315 -0.396369 0.018927 3 6 0 4.633547 -0.164843 0.021199 4 7 0 3.228694 1.679078 -0.750056 5 6 0 0.778730 0.286775 0.250995 6 8 0 5.478586 0.022867 1.064264 7 8 0 4.950237 -0.777890 -0.976595 8 16 0 -0.582746 -0.910213 -0.059673 9 6 0 -1.998028 0.203199 0.303781 10 6 0 -3.281243 -0.324884 -0.336682 11 6 0 -4.465384 0.560628 0.056391 12 7 0 -3.537538 -1.709969 0.079305 13 8 0 -5.329298 0.723705 -0.976987 14 8 0 -4.680657 1.005716 1.163916 15 1 0 3.281869 0.998517 1.217359 16 1 0 2.241418 -1.242254 0.709701 17 1 0 2.180265 -0.812007 -0.994041 18 1 0 3.949268 2.370010 -0.547494 19 1 0 3.415160 1.319630 -1.686156 20 1 0 0.713447 0.652885 1.282843 21 1 0 0.676939 1.145224 -0.418642 22 1 0 6.316079 -0.417706 0.825185 23 1 0 -1.776208 1.197185 -0.101242 24 1 0 -2.141753 0.310576 1.383581 25 1 0 -3.180072 -0.324231 -1.424869 26 1 0 -4.347062 -2.088538 -0.408385 27 1 0 -3.731262 -1.747298 1.079313 28 1 0 -6.091373 1.219498 -0.623002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8483334 0.1604263 0.1564285 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 985.5707691852 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76679625 A.U. after 15 cycles Convg = 0.4836D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002740235 RMS 0.000577697 Step number 24 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.26D-01 RLast= 6.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00204 0.00286 0.00296 0.00409 Eigenvalues --- 0.00581 0.00738 0.00757 0.01189 0.03218 Eigenvalues --- 0.03542 0.03927 0.04001 0.04168 0.04308 Eigenvalues --- 0.04618 0.04728 0.04867 0.04914 0.05041 Eigenvalues --- 0.05149 0.05386 0.05604 0.05741 0.06014 Eigenvalues --- 0.06814 0.06886 0.08220 0.11029 0.11219 Eigenvalues --- 0.12150 0.13687 0.13994 0.15879 0.16000 Eigenvalues --- 0.16002 0.16060 0.16142 0.17212 0.17550 Eigenvalues --- 0.18661 0.19502 0.21296 0.22040 0.22565 Eigenvalues --- 0.23677 0.24754 0.24919 0.25308 0.25643 Eigenvalues --- 0.26449 0.26754 0.27899 0.28340 0.28509 Eigenvalues --- 0.31480 0.33185 0.34226 0.34346 0.34399 Eigenvalues --- 0.34504 0.34526 0.34582 0.34766 0.35380 Eigenvalues --- 0.36026 0.37424 0.38043 0.44013 0.44024 Eigenvalues --- 0.44145 0.44253 0.49312 0.76844 0.92194 Eigenvalues --- 0.94230 1.02698 1.505461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.453 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07348279 RMS(Int)= 0.00787130 Iteration 2 RMS(Cart)= 0.01326574 RMS(Int)= 0.00017370 Iteration 3 RMS(Cart)= 0.00026223 RMS(Int)= 0.00002846 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90505 0.00007 0.00000 0.00585 0.00585 2.91090 R2 2.88480 0.00127 0.00000 0.00165 0.00165 2.88645 R3 2.77946 0.00086 0.00000 -0.00723 -0.00723 2.77223 R4 2.06653 0.00043 0.00000 -0.00109 -0.00109 2.06544 R5 2.89191 -0.00029 0.00000 -0.00035 -0.00035 2.89156 R6 2.07481 -0.00038 0.00000 0.00129 0.00129 2.07611 R7 2.07143 0.00052 0.00000 -0.00023 -0.00023 2.07120 R8 2.56148 0.00072 0.00000 -0.00543 -0.00543 2.55604 R9 2.29250 -0.00059 0.00000 0.00122 0.00122 2.29372 R10 1.92497 0.00010 0.00000 -0.00059 -0.00059 1.92438 R11 1.92739 0.00010 0.00000 -0.00069 -0.00069 1.92670 R12 3.47572 0.00008 0.00000 0.00016 0.00016 3.47587 R13 2.07268 0.00009 0.00000 -0.00030 -0.00030 2.07238 R14 2.06639 0.00005 0.00000 -0.00005 -0.00005 2.06634 R15 1.84445 0.00091 0.00000 0.00019 0.00019 1.84464 R16 3.47155 -0.00001 0.00000 0.00026 0.00026 3.47181 R17 2.88807 0.00044 0.00000 0.00160 0.00160 2.88967 R18 2.07117 -0.00007 0.00000 0.00021 0.00021 2.07139 R19 2.06850 0.00040 0.00000 -0.00002 -0.00002 2.06848 R20 2.89124 0.00035 0.00000 0.00108 0.00108 2.89232 R21 2.77551 -0.00043 0.00000 -0.00186 -0.00186 2.77366 R22 2.06525 0.00018 0.00000 -0.00101 -0.00101 2.06424 R23 2.56392 0.00028 0.00000 -0.00207 -0.00207 2.56185 R24 2.29199 -0.00036 0.00000 0.00061 0.00061 2.29260 R25 1.92389 -0.00014 0.00000 -0.00016 -0.00016 1.92373 R26 1.92617 -0.00009 0.00000 -0.00036 -0.00036 1.92581 R27 1.84369 0.00106 0.00000 -0.00012 -0.00012 1.84357 A1 1.92686 -0.00165 0.00000 -0.00942 -0.00942 1.91744 A2 1.92844 -0.00076 0.00000 -0.00280 -0.00277 1.92567 A3 1.92099 0.00050 0.00000 -0.00550 -0.00551 1.91548 A4 1.90541 0.00274 0.00000 0.00844 0.00840 1.91381 A5 1.90175 -0.00045 0.00000 0.00188 0.00178 1.90354 A6 1.87954 -0.00032 0.00000 0.00801 0.00798 1.88753 A7 1.95814 0.00009 0.00000 -0.00123 -0.00124 1.95690 A8 1.90274 -0.00017 0.00000 0.00229 0.00229 1.90504 A9 1.89421 0.00008 0.00000 -0.00368 -0.00369 1.89051 A10 1.91703 0.00013 0.00000 -0.00010 -0.00010 1.91693 A11 1.92965 -0.00020 0.00000 -0.00198 -0.00199 1.92766 A12 1.85917 0.00007 0.00000 0.00505 0.00505 1.86423 A13 1.95874 0.00187 0.00000 0.01094 0.01081 1.96955 A14 2.18013 -0.00127 0.00000 -0.01200 -0.01213 2.16799 A15 2.14142 -0.00050 0.00000 0.00319 0.00307 2.14448 A16 1.92113 0.00061 0.00000 -0.00235 -0.00237 1.91876 A17 1.90118 -0.00047 0.00000 -0.00768 -0.00770 1.89348 A18 1.86735 -0.00034 0.00000 -0.00213 -0.00217 1.86518 A19 1.91417 -0.00010 0.00000 0.00073 0.00073 1.91490 A20 1.92214 -0.00002 0.00000 -0.00094 -0.00095 1.92119 A21 1.91737 -0.00016 0.00000 -0.00087 -0.00087 1.91650 A22 1.90930 -0.00016 0.00000 0.00260 0.00260 1.91190 A23 1.91619 0.00031 0.00000 -0.00150 -0.00150 1.91469 A24 1.88444 0.00013 0.00000 -0.00002 -0.00002 1.88441 A25 1.85869 -0.00051 0.00000 0.00505 0.00505 1.86373 A26 1.71370 0.00021 0.00000 -0.00041 -0.00041 1.71329 A27 1.93320 -0.00019 0.00000 0.00205 0.00206 1.93526 A28 1.89719 0.00016 0.00000 -0.00184 -0.00184 1.89535 A29 1.93455 -0.00016 0.00000 0.00002 0.00003 1.93457 A30 1.90544 0.00002 0.00000 -0.00009 -0.00009 1.90536 A31 1.91458 0.00014 0.00000 -0.00179 -0.00179 1.91279 A32 1.87775 0.00003 0.00000 0.00162 0.00162 1.87936 A33 1.92005 -0.00061 0.00000 -0.00472 -0.00472 1.91532 A34 1.93230 -0.00035 0.00000 -0.00153 -0.00153 1.93077 A35 1.91701 0.00024 0.00000 -0.00111 -0.00111 1.91590 A36 1.91558 0.00118 0.00000 0.00051 0.00050 1.91607 A37 1.90404 -0.00030 0.00000 0.00280 0.00280 1.90684 A38 1.87416 -0.00014 0.00000 0.00434 0.00434 1.87849 A39 1.94626 0.00129 0.00000 0.00709 0.00708 1.95334 A40 2.19489 -0.00130 0.00000 -0.00757 -0.00759 2.18731 A41 2.13930 0.00002 0.00000 0.00117 0.00116 2.14046 A42 1.93237 -0.00018 0.00000 0.00234 0.00234 1.93471 A43 1.92365 -0.00051 0.00000 -0.00238 -0.00238 1.92126 A44 1.88097 0.00005 0.00000 0.00018 0.00018 1.88115 A45 1.85678 -0.00033 0.00000 0.00270 0.00270 1.85948 D1 3.10557 -0.00096 0.00000 0.01004 0.01004 3.11561 D2 0.97818 -0.00106 0.00000 0.00938 0.00938 0.98757 D3 -1.04021 -0.00110 0.00000 0.00416 0.00417 -1.03604 D4 -1.06810 0.00089 0.00000 0.01258 0.01258 -1.05552 D5 3.08770 0.00078 0.00000 0.01192 0.01193 3.09963 D6 1.06931 0.00075 0.00000 0.00670 0.00671 1.07602 D7 1.00546 0.00034 0.00000 0.01728 0.01727 1.02273 D8 -1.12192 0.00023 0.00000 0.01663 0.01662 -1.10531 D9 -3.14032 0.00020 0.00000 0.01141 0.01140 -3.12892 D10 -2.22858 0.00097 0.00000 0.24304 0.24300 -1.98559 D11 0.99308 -0.00034 0.00000 0.21330 0.21333 1.20641 D12 1.93140 0.00119 0.00000 0.24703 0.24701 2.17842 D13 -1.13012 -0.00012 0.00000 0.21729 0.21735 -0.91278 D14 -0.11697 0.00028 0.00000 0.23156 0.23152 0.11454 D15 3.10468 -0.00104 0.00000 0.20182 0.20185 -2.97665 D16 3.02724 0.00036 0.00000 -0.02297 -0.02298 3.00426 D17 -1.21364 0.00002 0.00000 -0.03139 -0.03137 -1.24501 D18 -1.13370 -0.00039 0.00000 -0.03097 -0.03100 -1.16470 D19 0.90861 -0.00073 0.00000 -0.03938 -0.03940 0.86921 D20 0.92865 0.00039 0.00000 -0.01958 -0.01956 0.90909 D21 2.97096 0.00006 0.00000 -0.02799 -0.02796 2.94300 D22 3.10410 0.00022 0.00000 0.00614 0.00614 3.11024 D23 -1.07697 -0.00005 0.00000 0.00922 0.00922 -1.06775 D24 0.99648 0.00000 0.00000 0.00808 0.00808 1.00456 D25 -1.05987 0.00016 0.00000 0.00816 0.00816 -1.05171 D26 1.04224 -0.00011 0.00000 0.01124 0.01124 1.05348 D27 3.11569 -0.00007 0.00000 0.01010 0.01010 3.12579 D28 0.98693 0.00020 0.00000 0.01310 0.01309 1.00002 D29 3.08903 -0.00007 0.00000 0.01618 0.01618 3.10521 D30 -1.12070 -0.00002 0.00000 0.01504 0.01503 -1.10566 D31 -3.06379 -0.00116 0.00000 -0.03571 -0.03583 -3.09962 D32 -0.00021 0.00007 0.00000 -0.00755 -0.00743 -0.00764 D33 3.13873 0.00004 0.00000 0.00449 0.00449 -3.13996 D34 1.02884 0.00023 0.00000 0.00357 0.00357 1.03241 D35 -1.03611 -0.00002 0.00000 0.00293 0.00293 -1.03318 D36 2.78313 -0.00004 0.00000 -0.00966 -0.00966 2.77347 D37 0.68969 -0.00005 0.00000 -0.00964 -0.00964 0.68004 D38 -1.37061 -0.00010 0.00000 -0.01051 -0.01051 -1.38112 D39 3.07348 0.00041 0.00000 -0.00607 -0.00607 3.06742 D40 0.95318 -0.00043 0.00000 -0.00255 -0.00256 0.95063 D41 -1.11362 -0.00019 0.00000 -0.00627 -0.00627 -1.11989 D42 -1.12121 0.00051 0.00000 -0.00712 -0.00712 -1.12833 D43 3.04168 -0.00033 0.00000 -0.00361 -0.00361 3.03807 D44 0.97488 -0.00009 0.00000 -0.00732 -0.00732 0.96755 D45 0.93239 0.00065 0.00000 -0.00625 -0.00625 0.92614 D46 -1.18791 -0.00019 0.00000 -0.00274 -0.00274 -1.19065 D47 3.02848 0.00004 0.00000 -0.00645 -0.00645 3.02202 D48 2.47456 -0.00013 0.00000 -0.12206 -0.12205 2.35250 D49 -0.74519 0.00002 0.00000 -0.11201 -0.11202 -0.85720 D50 -1.67838 -0.00020 0.00000 -0.12671 -0.12671 -1.80508 D51 1.38506 -0.00005 0.00000 -0.11666 -0.11667 1.26840 D52 0.37064 0.00014 0.00000 -0.11954 -0.11953 0.25111 D53 -2.84911 0.00029 0.00000 -0.10948 -0.10949 -2.95859 D54 -3.05693 -0.00025 0.00000 0.02025 0.02025 -3.03668 D55 1.14677 0.00013 0.00000 0.02008 0.02008 1.16685 D56 1.10332 -0.00004 0.00000 0.02683 0.02683 1.13015 D57 -0.97616 0.00034 0.00000 0.02666 0.02666 -0.94950 D58 -0.96427 -0.00024 0.00000 0.02069 0.02068 -0.94359 D59 -3.04375 0.00014 0.00000 0.02051 0.02051 -3.02324 D60 3.04541 0.00045 0.00000 0.00939 0.00941 3.05482 D61 -0.02093 0.00038 0.00000 0.00018 0.00015 -0.02078 Item Value Threshold Converged? Maximum Force 0.002740 0.002500 NO RMS Force 0.000578 0.001667 YES Maximum Displacement 0.340612 0.010000 NO RMS Displacement 0.082507 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540381 0.000000 3 C 1.527445 2.510893 0.000000 4 N 1.467002 2.468862 2.447945 0.000000 5 C 2.547417 1.530148 3.884658 2.979522 0.000000 6 O 2.401453 3.426904 1.352599 3.451212 4.702330 7 O 2.427234 3.088839 1.213786 2.920328 4.520977 8 S 4.175005 2.761071 5.265128 4.654672 1.839352 9 C 5.320983 4.179369 6.643808 5.519416 2.778189 10 C 6.673717 5.421773 7.918773 6.810865 4.147062 11 C 7.771818 6.659679 9.119614 7.797449 5.250653 12 N 7.220244 5.818247 8.312996 7.602839 4.759140 13 O 8.647950 7.553508 9.981813 8.505665 6.183122 14 O 8.103474 7.077861 9.493132 8.209253 5.620962 15 H 1.092981 2.169139 2.149025 2.084585 2.779896 16 H 2.165663 1.098629 2.711788 3.410687 2.165410 17 H 2.152982 1.096033 2.720501 2.711047 2.171262 18 H 2.051320 3.355927 2.705011 1.018338 3.858819 19 H 2.034757 2.745094 2.552899 1.019565 3.434963 20 H 2.804209 2.167041 4.195939 3.370667 1.096658 21 H 2.770145 2.161237 4.187692 2.618660 1.093461 22 H 3.231929 4.173873 1.882792 4.158755 5.546346 23 H 5.126742 4.212367 6.543076 5.049303 2.728606 24 H 5.587832 4.544416 6.932191 5.929048 3.138258 25 H 6.748582 5.498919 7.936807 6.733129 4.338298 26 H 8.122685 6.698807 9.180093 8.449989 5.681597 27 H 7.482758 6.125799 8.596399 7.974060 5.032273 28 H 9.393161 8.354463 10.769178 9.230844 6.933465 6 7 8 9 10 6 O 0.000000 7 O 2.254969 0.000000 8 S 6.100305 5.697846 0.000000 9 C 7.423726 7.188464 1.837202 0.000000 10 C 8.771355 8.330878 2.777836 1.529149 0.000000 11 C 9.919223 9.611213 4.153198 2.502367 1.530548 12 N 9.084912 8.701950 3.064020 2.464503 1.467755 13 O 10.884593 10.364858 5.085127 3.566784 2.393632 14 O 10.160557 10.111848 4.696638 2.956420 2.441647 15 H 2.422550 3.272551 4.494858 5.420695 6.876851 16 H 3.303946 3.356608 2.942490 4.497357 5.696265 17 H 3.871475 2.841950 2.924070 4.491693 5.522538 18 H 3.439557 3.219541 5.604788 6.362891 7.696493 19 H 3.765152 2.568031 4.873885 5.881742 7.034399 20 H 4.738575 5.051848 2.436279 2.921406 4.424990 21 H 5.137363 4.715696 2.436205 2.923220 4.216217 22 H 0.976142 2.294820 6.848719 8.266439 9.566226 23 H 7.385213 7.080738 2.420987 1.096131 2.154193 24 H 7.538297 7.622814 2.450405 1.094594 2.158494 25 H 8.917930 8.202694 2.997641 2.159089 1.092349 26 H 9.997341 9.492269 3.952644 3.357391 2.062588 27 H 9.240473 9.098751 3.463426 2.727554 2.054257 28 H 11.628754 11.203931 5.918239 4.286334 3.224508 11 12 13 14 15 11 C 0.000000 12 N 2.453068 0.000000 13 O 1.355672 3.273181 0.000000 14 O 1.213194 3.085329 2.254728 0.000000 15 H 7.846075 7.428003 8.821056 8.014852 0.000000 16 H 6.973443 5.834793 7.967980 7.311634 2.516006 17 H 6.863987 5.890049 7.615217 7.447754 3.059851 18 H 8.596004 8.531132 9.304979 8.937695 2.327195 19 H 8.109284 7.797844 8.710184 8.649911 2.919392 20 H 5.322019 5.018223 6.391379 5.452434 2.589983 21 H 5.188352 5.108311 5.955150 5.641525 3.093780 22 H 10.766769 9.823215 11.708080 11.048437 3.382511 23 H 2.767480 3.402566 3.607647 3.238836 5.231446 24 H 2.678946 2.779012 3.953052 2.656772 5.478611 25 H 2.153701 2.078146 2.424308 3.281814 7.106102 26 H 2.706315 1.017995 3.151518 3.436045 8.385779 27 H 2.615509 1.019095 3.651418 2.827915 7.552292 28 H 1.882188 4.008480 0.975576 2.289459 9.492094 16 17 18 19 20 16 H 0.000000 17 H 1.762054 0.000000 18 H 4.187003 3.668293 0.000000 19 H 3.703623 2.565921 1.636776 0.000000 20 H 2.504287 3.077595 4.060631 4.061161 0.000000 21 H 3.069355 2.525851 3.480515 3.026899 1.771496 22 H 3.996601 4.441076 4.095990 4.294938 5.659969 23 H 4.763801 4.518290 5.829184 5.428773 2.895223 24 H 4.705333 5.065149 6.690862 6.437248 2.888788 25 H 5.897118 5.396845 7.648455 6.808808 4.842486 26 H 6.729585 6.667959 9.394805 8.574937 6.003408 27 H 6.028095 6.354868 8.858917 8.277383 5.079966 28 H 8.761195 8.481362 9.983571 9.489781 7.035916 21 22 23 24 25 21 H 0.000000 22 H 5.971787 0.000000 23 H 2.465389 8.251286 0.000000 24 H 3.452076 8.420972 1.768726 0.000000 25 H 4.235816 9.665148 2.454046 3.059195 0.000000 26 H 5.961249 10.707201 4.182795 3.721734 2.344338 27 H 5.488632 10.007611 3.730178 2.623564 2.931688 28 H 6.691322 12.478694 4.279492 4.492435 3.385882 26 27 28 26 H 0.000000 27 H 1.645760 0.000000 28 H 3.848056 4.206051 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.307603 0.562154 0.298049 2 6 0 2.133512 -0.378926 -0.031575 3 6 0 4.632324 -0.134075 -0.007673 4 7 0 3.206717 1.797342 -0.486954 5 6 0 0.778750 0.255267 0.290564 6 8 0 5.367533 -0.374592 1.101897 7 8 0 5.021790 -0.399269 -1.126272 8 16 0 -0.574047 -0.900000 -0.176889 9 6 0 -1.997109 0.147323 0.326419 10 6 0 -3.275710 -0.289879 -0.389354 11 6 0 -4.462241 0.527976 0.126240 12 7 0 -3.526369 -1.719757 -0.172733 13 8 0 -5.249312 0.970589 -0.884927 14 8 0 -4.732985 0.711391 1.294527 15 1 0 3.280756 0.829037 1.357606 16 1 0 2.251274 -1.313698 0.533509 17 1 0 2.190367 -0.641532 -1.094163 18 1 0 3.906959 2.466632 -0.172749 19 1 0 3.420449 1.580411 -1.459977 20 1 0 0.714190 0.481564 1.361676 21 1 0 0.668723 1.193742 -0.259723 22 1 0 6.203088 -0.781694 0.803621 23 1 0 -1.775376 1.188105 0.063532 24 1 0 -2.149315 0.103217 1.409481 25 1 0 -3.169544 -0.131849 -1.464984 26 1 0 -4.319664 -2.036522 -0.726498 27 1 0 -3.742694 -1.892409 0.808058 28 1 0 -6.015891 1.407912 -0.469172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8089253 0.1611503 0.1574436 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 986.0149453985 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76731677 A.U. after 15 cycles Convg = 0.3816D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003518976 RMS 0.000704088 Step number 25 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 6.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00243 0.00001 0.00190 0.00273 0.00297 Eigenvalues --- 0.00414 0.00581 0.00738 0.00768 0.01617 Eigenvalues --- 0.03313 0.03626 0.03996 0.04049 0.04191 Eigenvalues --- 0.04373 0.04709 0.04809 0.04888 0.04967 Eigenvalues --- 0.05068 0.05220 0.05513 0.05738 0.05931 Eigenvalues --- 0.06324 0.06817 0.08188 0.11014 0.11214 Eigenvalues --- 0.12079 0.13365 0.13682 0.14016 0.15811 Eigenvalues --- 0.15999 0.16010 0.16072 0.16157 0.17447 Eigenvalues --- 0.18314 0.18534 0.19572 0.20791 0.22069 Eigenvalues --- 0.23008 0.23406 0.24862 0.25045 0.25630 Eigenvalues --- 0.26203 0.26524 0.27852 0.28313 0.28489 Eigenvalues --- 0.31140 0.33118 0.34101 0.34229 0.34355 Eigenvalues --- 0.34446 0.34501 0.34532 0.34568 0.34981 Eigenvalues --- 0.35780 0.37059 0.37833 0.43989 0.44016 Eigenvalues --- 0.44108 0.44219 0.48428 0.76816 0.92145 Eigenvalues --- 0.94181 1.02082 1.477751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.002435 Eigenvector: 1 R1 0.03534 R2 0.03378 R3 -0.04330 R4 0.01368 R5 -0.00397 R6 -0.00656 R7 0.00740 R8 -0.02943 R9 0.00246 R10 -0.00105 R11 0.00099 R12 -0.00332 R13 0.00042 R14 -0.00189 R15 -0.00532 R16 -0.00787 R17 0.01941 R18 -0.00398 R19 0.00655 R20 0.01926 R21 -0.03107 R22 0.00717 R23 -0.01411 R24 0.00081 R25 -0.00184 R26 -0.00091 R27 -0.00417 A1 -0.09789 A2 0.00213 A3 -0.06237 A4 0.19502 A5 -0.06761 A6 0.03236 A7 0.00473 A8 -0.00856 A9 0.00340 A10 0.00361 A11 -0.02005 A12 0.01754 A13 0.05252 A14 -0.04184 A15 0.00317 A16 -0.00162 A17 -0.02686 A18 -0.04118 A19 -0.01499 A20 -0.00362 A21 0.00523 A22 -0.00180 A23 0.01011 A24 0.00549 A25 0.01079 A26 0.00365 A27 -0.01158 A28 0.00720 A29 -0.02077 A30 0.01147 A31 -0.00007 A32 0.01510 A33 -0.03518 A34 -0.00639 A35 -0.02453 A36 0.10025 A37 -0.04407 A38 0.01035 A39 0.04226 A40 -0.04188 A41 0.00466 A42 -0.00495 A43 -0.02088 A44 -0.01821 A45 0.01343 D1 -0.17162 D2 -0.17337 D3 -0.19145 D4 0.00915 D5 0.00739 D6 -0.01068 D7 0.01143 D8 0.00967 D9 -0.00840 D10 0.47734 D11 0.17444 D12 0.41217 D13 0.10927 D14 0.29898 D15 -0.00392 D16 -0.05134 D17 -0.11702 D18 -0.04528 D19 -0.11096 D20 0.00352 D21 -0.06216 D22 0.02174 D23 0.00768 D24 0.01541 D25 0.01656 D26 0.00249 D27 0.01022 D28 0.02818 D29 0.01411 D30 0.02185 D31 -0.35220 D32 -0.05551 D33 0.06656 D34 0.08159 D35 0.06995 D36 -0.00823 D37 -0.01987 D38 -0.03054 D39 0.06982 D40 -0.02818 D41 -0.02168 D42 0.07887 D43 -0.01913 D44 -0.01263 D45 0.10381 D46 0.00581 D47 0.01231 D48 -0.02880 D49 0.05396 D50 0.00521 D51 0.08797 D52 0.05033 D53 0.13309 D54 0.03138 D55 0.07049 D56 0.01349 D57 0.05260 D58 0.00418 D59 0.04330 D60 0.16177 D61 0.08375 Cosine: 0.857 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 4.37076 -3.37076 Cosine: 0.857 > 0.500 Length: 2.001 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.240 Iteration 1 RMS(Cart)= 0.15315936 RMS(Int)= 0.03583555 Iteration 2 RMS(Cart)= 0.07979013 RMS(Int)= 0.00560612 Iteration 3 RMS(Cart)= 0.00826818 RMS(Int)= 0.00291422 Iteration 4 RMS(Cart)= 0.00009518 RMS(Int)= 0.00291373 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00291373 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91090 0.00023 0.00473 0.03146 0.03619 2.94709 R2 2.88645 0.00133 0.00133 0.03321 0.03454 2.92099 R3 2.77223 0.00150 -0.00584 -0.03688 -0.04273 2.72951 R4 2.06544 0.00090 -0.00088 0.01516 0.01428 2.07971 R5 2.89156 -0.00021 -0.00028 -0.00373 -0.00401 2.88755 R6 2.07611 -0.00077 0.00105 -0.00815 -0.00711 2.06900 R7 2.07120 0.00079 -0.00019 0.00818 0.00799 2.07919 R8 2.55604 0.00119 -0.00439 -0.02532 -0.02971 2.52633 R9 2.29372 -0.00121 0.00098 0.00127 0.00226 2.29598 R10 1.92438 0.00029 -0.00047 -0.00039 -0.00086 1.92352 R11 1.92670 0.00043 -0.00056 0.00184 0.00128 1.92798 R12 3.47587 0.00008 0.00013 -0.00351 -0.00339 3.47248 R13 2.07238 0.00019 -0.00024 0.00077 0.00053 2.07291 R14 2.06634 -0.00004 -0.00004 -0.00204 -0.00208 2.06426 R15 1.84464 0.00076 0.00015 -0.00541 -0.00526 1.83938 R16 3.47181 -0.00005 0.00021 -0.00838 -0.00817 3.46364 R17 2.88967 0.00057 0.00130 0.01887 0.02016 2.90983 R18 2.07139 -0.00003 0.00017 -0.00409 -0.00392 2.06747 R19 2.06848 0.00050 -0.00001 0.00688 0.00687 2.07535 R20 2.89232 0.00026 0.00087 0.01859 0.01947 2.91178 R21 2.77366 -0.00045 -0.00150 -0.02995 -0.03145 2.74221 R22 2.06424 0.00035 -0.00081 0.00813 0.00732 2.07156 R23 2.56185 0.00023 -0.00167 -0.01269 -0.01436 2.54748 R24 2.29260 -0.00054 0.00049 0.00026 0.00075 2.29336 R25 1.92373 -0.00014 -0.00013 -0.00174 -0.00186 1.92187 R26 1.92581 0.00001 -0.00029 -0.00061 -0.00089 1.92492 R27 1.84357 0.00123 -0.00010 -0.00385 -0.00395 1.83962 A1 1.91744 -0.00233 -0.00762 -0.09329 -0.10687 1.81057 A2 1.92567 -0.00069 -0.00224 0.00408 0.00564 1.93131 A3 1.91548 0.00063 -0.00445 -0.05784 -0.06962 1.84587 A4 1.91381 0.00352 0.00679 0.19213 0.19942 2.11323 A5 1.90354 -0.00059 0.00144 -0.06979 -0.08186 1.82167 A6 1.88753 -0.00049 0.00645 0.02611 0.03317 1.92069 A7 1.95690 0.00008 -0.00100 0.00624 0.00523 1.96213 A8 1.90504 -0.00028 0.00185 -0.01127 -0.00941 1.89562 A9 1.89051 0.00032 -0.00298 0.00751 0.00452 1.89503 A10 1.91693 0.00019 -0.00008 0.00313 0.00307 1.92000 A11 1.92766 -0.00031 -0.00161 -0.01831 -0.01992 1.90774 A12 1.86423 -0.00002 0.00409 0.01308 0.01720 1.88143 A13 1.96955 0.00071 0.00874 0.04466 0.03951 2.00906 A14 2.16799 0.00000 -0.00981 -0.03219 -0.05544 2.11255 A15 2.14448 -0.00065 0.00248 0.00039 -0.01189 2.13259 A16 1.91876 0.00072 -0.00191 0.00097 -0.00124 1.91753 A17 1.89348 -0.00022 -0.00622 -0.02116 -0.02770 1.86579 A18 1.86518 -0.00066 -0.00175 -0.04091 -0.04338 1.82180 A19 1.91490 -0.00035 0.00059 -0.01618 -0.01564 1.89926 A20 1.92119 0.00012 -0.00076 -0.00284 -0.00369 1.91751 A21 1.91650 -0.00017 -0.00070 0.00581 0.00514 1.92165 A22 1.91190 -0.00020 0.00210 -0.00471 -0.00273 1.90917 A23 1.91469 0.00051 -0.00121 0.01240 0.01122 1.92591 A24 1.88441 0.00011 -0.00002 0.00598 0.00595 1.89037 A25 1.86373 -0.00108 0.00408 0.00597 0.01005 1.87378 A26 1.71329 0.00019 -0.00033 0.00348 0.00314 1.71644 A27 1.93526 -0.00058 0.00166 -0.01387 -0.01232 1.92294 A28 1.89535 0.00031 -0.00148 0.00870 0.00729 1.90264 A29 1.93457 -0.00012 0.00002 -0.02130 -0.02143 1.91315 A30 1.90536 0.00011 -0.00007 0.01195 0.01186 1.91721 A31 1.91279 0.00030 -0.00145 0.00174 0.00002 1.91281 A32 1.87936 -0.00000 0.00131 0.01419 0.01546 1.89482 A33 1.91532 -0.00080 -0.00382 -0.03241 -0.03773 1.87759 A34 1.93077 -0.00052 -0.00124 -0.00572 -0.00663 1.92413 A35 1.91590 0.00038 -0.00090 -0.02282 -0.02534 1.89056 A36 1.91607 0.00160 0.00040 0.10123 0.10191 2.01799 A37 1.90684 -0.00042 0.00226 -0.04661 -0.04666 1.86018 A38 1.87849 -0.00023 0.00350 0.00660 0.01056 1.88905 A39 1.95334 0.00106 0.00572 0.03775 0.04253 1.99587 A40 2.18731 -0.00117 -0.00613 -0.03728 -0.04434 2.14296 A41 2.14046 0.00011 0.00094 0.00386 0.00385 2.14431 A42 1.93471 -0.00038 0.00189 -0.00726 -0.00556 1.92915 A43 1.92126 -0.00050 -0.00193 -0.01973 -0.02185 1.89941 A44 1.88115 0.00005 0.00014 -0.01869 -0.01896 1.86219 A45 1.85948 -0.00067 0.00218 0.01098 0.01316 1.87264 D1 3.11561 -0.00140 0.00811 -0.16882 -0.15780 2.95781 D2 0.98757 -0.00151 0.00758 -0.16908 -0.15858 0.82899 D3 -1.03604 -0.00152 0.00337 -0.18266 -0.17638 -1.21243 D4 -1.05552 0.00102 0.01017 0.01260 0.02189 -1.03363 D5 3.09963 0.00092 0.00964 0.01235 0.02111 3.12074 D6 1.07602 0.00091 0.00542 -0.00124 0.00331 1.07932 D7 1.02273 0.00038 0.01396 0.01122 0.02315 1.04589 D8 -1.10531 0.00027 0.01343 0.01097 0.02237 -1.08293 D9 -3.12892 0.00027 0.00921 -0.00262 0.00457 -3.12435 D10 -1.98559 0.00134 0.19640 0.29314 0.48231 -1.50328 D11 1.20641 -0.00008 0.17242 0.01190 0.18096 1.38737 D12 2.17842 0.00143 0.19965 0.22446 0.42253 2.60094 D13 -0.91278 0.00000 0.17567 -0.05678 0.12118 -0.79160 D14 0.11454 0.00032 0.18712 0.12182 0.31194 0.42648 D15 -2.97665 -0.00110 0.16314 -0.15943 0.01059 -2.96606 D16 3.00426 0.00059 -0.01857 -0.02634 -0.04832 2.95594 D17 -1.24501 0.00007 -0.02536 -0.08700 -0.11535 -1.36037 D18 -1.16470 -0.00046 -0.02506 -0.01518 -0.04071 -1.20541 D19 0.86921 -0.00099 -0.03184 -0.07583 -0.10775 0.76146 D20 0.90909 0.00054 -0.01581 0.02568 0.01314 0.92222 D21 2.94300 0.00002 -0.02260 -0.03497 -0.05389 2.88910 D22 3.11024 0.00037 0.00496 0.00743 0.01236 3.12260 D23 -1.06775 -0.00003 0.00746 -0.01051 -0.00303 -1.07078 D24 1.00456 0.00007 0.00653 -0.00134 0.00519 1.00975 D25 -1.05171 0.00021 0.00659 -0.00053 0.00604 -1.04567 D26 1.05348 -0.00019 0.00909 -0.01847 -0.00934 1.04414 D27 3.12579 -0.00009 0.00816 -0.00929 -0.00112 3.12467 D28 1.00002 0.00012 0.01058 0.00639 0.01693 1.01695 D29 3.10521 -0.00028 0.01308 -0.01155 0.00154 3.10676 D30 -1.10566 -0.00018 0.01215 -0.00238 0.00976 -1.09590 D31 -3.09962 -0.00131 -0.02896 -0.32299 -0.35445 2.82912 D32 -0.00764 0.00011 -0.00601 -0.04720 -0.05070 -0.05834 D33 -3.13996 0.00011 0.00363 0.04655 0.05024 -3.08973 D34 1.03241 0.00031 0.00288 0.06321 0.06607 1.09848 D35 -1.03318 0.00000 0.00237 0.05135 0.05369 -0.97949 D36 2.77347 -0.00006 -0.00781 0.00348 -0.00448 2.76898 D37 0.68004 -0.00005 -0.00779 -0.00831 -0.01614 0.66390 D38 -1.38112 -0.00016 -0.00849 -0.01847 -0.02678 -1.40790 D39 3.06742 0.00055 -0.00490 0.06825 0.06294 3.13035 D40 0.95063 -0.00059 -0.00207 -0.03322 -0.03497 0.91566 D41 -1.11989 -0.00022 -0.00506 -0.02358 -0.02845 -1.14834 D42 -1.12833 0.00065 -0.00576 0.07804 0.07180 -1.05653 D43 3.03807 -0.00049 -0.00292 -0.02344 -0.02611 3.01196 D44 0.96755 -0.00012 -0.00592 -0.01379 -0.01959 0.94796 D45 0.92614 0.00089 -0.00505 0.10320 0.09771 1.02385 D46 -1.19065 -0.00025 -0.00222 0.00172 -0.00020 -1.19085 D47 3.02202 0.00012 -0.00522 0.01137 0.00632 3.02834 D48 2.35250 -0.00013 -0.09865 0.05152 -0.04589 2.30661 D49 -0.85720 -0.00002 -0.09054 0.12274 0.03277 -0.82444 D50 -1.80508 -0.00026 -0.10241 0.08879 -0.01294 -1.81802 D51 1.26840 -0.00015 -0.09429 0.16001 0.06572 1.33412 D52 0.25111 0.00015 -0.09661 0.12844 0.03092 0.28203 D53 -2.95859 0.00026 -0.08849 0.19965 0.10958 -2.84902 D54 -3.03668 -0.00036 0.01637 0.01060 0.02774 -3.00894 D55 1.16685 0.00014 0.01623 0.05102 0.06780 1.23465 D56 1.13015 -0.00008 0.02169 -0.01184 0.01011 1.14027 D57 -0.94950 0.00042 0.02155 0.02858 0.05017 -0.89933 D58 -0.94359 -0.00034 0.01672 -0.01645 -0.00044 -0.94402 D59 -3.02324 0.00016 0.01658 0.02398 0.03962 -2.98362 D60 3.05482 0.00052 0.00761 0.15164 0.16023 -3.06813 D61 -0.02078 0.00048 0.00012 0.08456 0.08369 0.06291 Item Value Threshold Converged? Maximum Force 0.003519 0.002500 NO RMS Force 0.000704 0.001667 YES Maximum Displacement 1.533492 0.010000 NO RMS Displacement 0.220515 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559531 0.000000 3 C 1.545724 2.442613 0.000000 4 N 1.444393 2.471361 2.603958 0.000000 5 C 2.566097 1.528024 3.836313 2.983374 0.000000 6 O 2.435234 3.111309 1.336877 3.706151 4.410977 7 O 2.408778 3.044349 1.214981 3.052530 4.507923 8 S 4.182375 2.742814 5.162220 4.664685 1.837560 9 C 5.339307 4.166654 6.578666 5.520744 2.777344 10 C 6.684528 5.396370 7.838676 6.817685 4.148458 11 C 7.755215 6.615851 9.033102 7.747996 5.221646 12 N 7.190313 5.755724 8.151080 7.569761 4.723756 13 O 8.605850 7.491485 9.892483 8.433519 6.144337 14 O 8.025954 6.984509 9.344852 8.077294 5.522782 15 H 1.100536 2.139081 2.108333 2.094586 2.752699 16 H 2.172728 1.094869 2.531066 3.399479 2.162968 17 H 2.176241 1.100261 2.725634 2.727324 2.158027 18 H 2.030171 3.357004 2.909002 1.017883 3.848872 19 H 1.996003 2.781480 2.698316 1.020244 3.498707 20 H 2.818613 2.162698 4.113777 3.362177 1.096938 21 H 2.792564 2.162283 4.216817 2.638321 1.092360 22 H 3.241910 3.755488 1.873816 4.451786 5.154095 23 H 5.144171 4.196838 6.518290 5.050692 2.728556 24 H 5.622263 4.546586 6.861550 5.935825 3.139714 25 H 6.721773 5.439347 7.843196 6.711504 4.315938 26 H 8.074304 6.616085 8.998346 8.404515 5.637107 27 H 7.506402 6.118590 8.476646 7.978145 5.034930 28 H 9.261049 8.224429 10.603580 9.039333 6.816422 6 7 8 9 10 6 O 0.000000 7 O 2.234715 0.000000 8 S 5.621205 5.645511 0.000000 9 C 7.050913 7.161868 1.832878 0.000000 10 C 8.345543 8.289398 2.770804 1.539818 0.000000 11 C 9.536523 9.555630 4.138467 2.485628 1.540849 12 N 8.502299 8.582427 3.018304 2.454209 1.451115 13 O 10.516009 10.306427 5.079600 3.556102 2.429958 14 O 9.731919 9.996706 4.632936 2.872888 2.423226 15 H 2.438508 3.222705 4.445669 5.409690 6.862396 16 H 2.740653 3.214430 2.918319 4.495941 5.676194 17 H 3.622653 2.868488 2.894238 4.440854 5.450808 18 H 3.892913 3.389542 5.602600 6.352468 7.696749 19 H 3.980794 2.710870 4.958192 5.949577 7.109266 20 H 4.433006 5.004037 2.432718 2.956592 4.463459 21 H 5.010238 4.774120 2.442483 2.904141 4.210536 22 H 0.973360 2.277404 6.188816 7.737440 8.951766 23 H 7.130252 7.086711 2.421362 1.094057 2.170709 24 H 7.156566 7.590157 2.432494 1.098230 2.170591 25 H 8.495814 8.146787 2.984603 2.152661 1.096222 26 H 9.386045 9.348909 3.899096 3.346709 2.043343 27 H 8.694424 9.021264 3.450487 2.728782 2.024204 28 H 11.209422 11.068970 5.875432 4.225898 3.256200 11 12 13 14 15 11 C 0.000000 12 N 2.532538 0.000000 13 O 1.348070 3.380586 0.000000 14 O 1.213593 3.179653 2.250654 0.000000 15 H 7.820215 7.359019 8.776644 7.923855 0.000000 16 H 6.957815 5.777159 7.935040 7.261729 2.458228 17 H 6.764178 5.790347 7.493968 7.307558 3.049271 18 H 8.536415 8.490111 9.222921 8.786735 2.342634 19 H 8.120606 7.833472 8.700142 8.579940 2.909174 20 H 5.346162 5.012316 6.404138 5.402406 2.554018 21 H 5.121570 5.069391 5.877996 5.488379 3.094775 22 H 10.215515 9.004513 11.177562 10.462780 3.391217 23 H 2.716230 3.393479 3.555016 3.099375 5.238472 24 H 2.698291 2.772841 3.969557 2.606227 5.478931 25 H 2.130715 2.074357 2.437129 3.240633 7.061881 26 H 2.802521 1.017009 3.298057 3.572540 8.304641 27 H 2.678960 1.018623 3.725569 2.930198 7.532141 28 H 1.882879 4.175315 0.973486 2.298523 9.360446 16 17 18 19 20 16 H 0.000000 17 H 1.773621 0.000000 18 H 4.172458 3.692687 0.000000 19 H 3.716048 2.628178 1.610234 0.000000 20 H 2.496624 3.067883 4.031372 4.100140 0.000000 21 H 3.067690 2.509325 3.486408 3.115366 1.774659 22 H 3.278707 4.068294 4.649242 4.555183 5.267007 23 H 4.759445 4.456929 5.821430 5.492274 2.941895 24 H 4.720974 5.034497 6.682013 6.504837 2.925077 25 H 5.842593 5.285908 7.624232 6.857268 4.857687 26 H 6.649044 6.540731 9.344663 8.596006 5.993651 27 H 6.034985 6.313174 8.851392 8.347377 5.110262 28 H 8.682558 8.294652 9.770805 9.360458 6.971695 21 22 23 24 25 21 H 0.000000 22 H 5.779840 0.000000 23 H 2.443522 7.878836 0.000000 24 H 3.432844 7.882679 1.779934 0.000000 25 H 4.209955 9.060839 2.445711 3.060685 0.000000 26 H 5.916376 9.844808 4.174392 3.720926 2.335368 27 H 5.474934 9.223613 3.727982 2.627846 2.915953 28 H 6.507464 11.911014 4.132801 4.470697 3.382345 26 27 28 26 H 0.000000 27 H 1.633132 0.000000 28 H 4.093062 4.354157 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.324640 0.725307 0.304456 2 6 0 2.151599 -0.217830 -0.103715 3 6 0 4.589093 -0.116081 0.017248 4 7 0 3.152099 2.035114 -0.279416 5 6 0 0.791114 0.319177 0.338508 6 8 0 4.968855 -0.926582 1.010278 7 8 0 5.024242 -0.227726 -1.111627 8 16 0 -0.515778 -0.846252 -0.218657 9 6 0 -1.977175 0.096174 0.360650 10 6 0 -3.234532 -0.347064 -0.409825 11 6 0 -4.424397 0.467395 0.133401 12 7 0 -3.380097 -1.789448 -0.346019 13 8 0 -5.202432 1.018222 -0.819775 14 8 0 -4.635990 0.610092 1.319855 15 1 0 3.285316 0.793426 1.402178 16 1 0 2.326515 -1.204298 0.337902 17 1 0 2.158988 -0.333097 -1.197897 18 1 0 3.818472 2.686736 0.129755 19 1 0 3.435122 1.963707 -1.257013 20 1 0 0.761326 0.404057 1.431752 21 1 0 0.622417 1.310831 -0.087418 22 1 0 5.569256 -1.591204 0.629193 23 1 0 -1.799745 1.163637 0.199397 24 1 0 -2.124185 -0.075409 1.435385 25 1 0 -3.113335 -0.060700 -1.461019 26 1 0 -4.134100 -2.099112 -0.954208 27 1 0 -3.642816 -2.051702 0.602556 28 1 0 -5.874249 1.558979 -0.368202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6613298 0.1684416 0.1626501 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 990.2957671973 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.75928069 A.U. after 15 cycles Convg = 0.5934D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016188110 RMS 0.003698494 Step number 26 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.48D+00 RLast= 9.98D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00004 0.00190 0.00269 0.00296 0.00413 Eigenvalues --- 0.00581 0.00738 0.00766 0.01182 0.03253 Eigenvalues --- 0.03366 0.03712 0.04010 0.04298 0.04469 Eigenvalues --- 0.04587 0.04636 0.04771 0.04832 0.04995 Eigenvalues --- 0.05074 0.05474 0.05688 0.05741 0.05940 Eigenvalues --- 0.06444 0.06809 0.08196 0.10905 0.11173 Eigenvalues --- 0.12099 0.13608 0.13931 0.15444 0.15956 Eigenvalues --- 0.15998 0.16015 0.16098 0.16566 0.17335 Eigenvalues --- 0.19000 0.20038 0.20322 0.21034 0.22083 Eigenvalues --- 0.23026 0.23451 0.24875 0.25029 0.25632 Eigenvalues --- 0.26203 0.26564 0.27876 0.28325 0.28475 Eigenvalues --- 0.31302 0.33135 0.34139 0.34240 0.34357 Eigenvalues --- 0.34446 0.34505 0.34539 0.34572 0.35078 Eigenvalues --- 0.35824 0.37099 0.37883 0.43999 0.44025 Eigenvalues --- 0.44109 0.44276 0.48453 0.76816 0.92203 Eigenvalues --- 0.94212 1.02247 1.478591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.214 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09588313 RMS(Int)= 0.00531934 Iteration 2 RMS(Cart)= 0.00824023 RMS(Int)= 0.00095015 Iteration 3 RMS(Cart)= 0.00002993 RMS(Int)= 0.00094964 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00094964 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94709 -0.00216 0.00000 -0.01973 -0.01973 2.92735 R2 2.92099 -0.00684 0.00000 -0.02637 -0.02637 2.89462 R3 2.72951 0.00296 0.00000 0.03170 0.03170 2.76121 R4 2.07971 -0.00099 0.00000 -0.00756 -0.00756 2.07215 R5 2.88755 0.00139 0.00000 0.00415 0.00415 2.89170 R6 2.06900 0.00045 0.00000 0.00235 0.00235 2.07135 R7 2.07919 -0.00173 0.00000 -0.00375 -0.00375 2.07544 R8 2.52633 0.01038 0.00000 0.02872 0.02872 2.55505 R9 2.29598 0.00407 0.00000 -0.00251 -0.00251 2.29347 R10 1.92352 0.00215 0.00000 0.00302 0.00302 1.92654 R11 1.92798 0.00284 0.00000 0.00267 0.00267 1.93065 R12 3.47248 0.00124 0.00000 0.00281 0.00281 3.47530 R13 2.07291 0.00011 0.00000 0.00027 0.00027 2.07318 R14 2.06426 0.00061 0.00000 0.00131 0.00131 2.06558 R15 1.83938 0.00241 0.00000 0.00393 0.00393 1.84332 R16 3.46364 0.00265 0.00000 0.00677 0.00677 3.47041 R17 2.90983 -0.00210 0.00000 -0.01211 -0.01211 2.89772 R18 2.06747 0.00060 0.00000 0.00341 0.00341 2.07088 R19 2.07535 -0.00225 0.00000 -0.00494 -0.00494 2.07041 R20 2.91178 -0.00256 0.00000 -0.01509 -0.01509 2.89669 R21 2.74221 0.00601 0.00000 0.02324 0.02324 2.76545 R22 2.07156 -0.00064 0.00000 -0.00490 -0.00490 2.06665 R23 2.54748 0.00209 0.00000 0.01482 0.01482 2.56230 R24 2.29336 0.00171 0.00000 -0.00145 -0.00145 2.29190 R25 1.92187 0.00159 0.00000 0.00214 0.00214 1.92401 R26 1.92492 0.00189 0.00000 0.00203 0.00203 1.92695 R27 1.83962 0.00276 0.00000 0.00413 0.00413 1.84375 A1 1.81057 0.00822 0.00000 0.06285 0.06065 1.87122 A2 1.93131 0.00311 0.00000 0.00320 0.00436 1.93567 A3 1.84587 -0.00129 0.00000 0.03785 0.03523 1.88109 A4 2.11323 -0.01619 0.00000 -0.12799 -0.12762 1.98561 A5 1.82167 0.00672 0.00000 0.05855 0.05455 1.87622 A6 1.92069 0.00116 0.00000 -0.01078 -0.01045 1.91025 A7 1.96213 -0.00160 0.00000 -0.00428 -0.00429 1.95785 A8 1.89562 0.00106 0.00000 0.00430 0.00429 1.89992 A9 1.89503 -0.00027 0.00000 0.00173 0.00172 1.89675 A10 1.92000 0.00001 0.00000 -0.00357 -0.00355 1.91645 A11 1.90774 0.00165 0.00000 0.01354 0.01354 1.92128 A12 1.88143 -0.00085 0.00000 -0.01216 -0.01214 1.86928 A13 2.00906 -0.01214 0.00000 -0.03481 -0.03926 1.96980 A14 2.11255 0.01111 0.00000 0.05922 0.05485 2.16740 A15 2.13259 0.00314 0.00000 0.01497 0.01041 2.14300 A16 1.91753 -0.00060 0.00000 0.00114 0.00103 1.91856 A17 1.86579 0.00423 0.00000 0.02119 0.02108 1.88687 A18 1.82180 0.00056 0.00000 0.01992 0.01967 1.84147 A19 1.89926 0.00178 0.00000 0.01005 0.01004 1.90930 A20 1.91751 0.00019 0.00000 0.00217 0.00216 1.91967 A21 1.92165 -0.00066 0.00000 -0.00423 -0.00422 1.91742 A22 1.90917 -0.00058 0.00000 -0.00229 -0.00232 1.90684 A23 1.92591 -0.00073 0.00000 -0.00419 -0.00418 1.92173 A24 1.89037 -0.00003 0.00000 -0.00159 -0.00159 1.88878 A25 1.87378 -0.00413 0.00000 -0.01727 -0.01727 1.85652 A26 1.71644 0.00078 0.00000 -0.00099 -0.00099 1.71545 A27 1.92294 0.00075 0.00000 0.00513 0.00510 1.92804 A28 1.90264 -0.00038 0.00000 -0.00378 -0.00376 1.89888 A29 1.91315 0.00132 0.00000 0.01343 0.01340 1.92655 A30 1.91721 -0.00052 0.00000 -0.00537 -0.00538 1.91184 A31 1.91281 -0.00064 0.00000 -0.00082 -0.00090 1.91191 A32 1.89482 -0.00053 0.00000 -0.00877 -0.00878 1.88604 A33 1.87759 0.00248 0.00000 0.02322 0.02262 1.90021 A34 1.92413 0.00267 0.00000 0.00509 0.00517 1.92930 A35 1.89056 -0.00119 0.00000 0.01457 0.01394 1.90450 A36 2.01799 -0.00689 0.00000 -0.06480 -0.06465 1.95333 A37 1.86018 0.00274 0.00000 0.03171 0.03092 1.89110 A38 1.88905 0.00038 0.00000 -0.00479 -0.00457 1.88448 A39 1.99587 -0.00824 0.00000 -0.03164 -0.03201 1.96385 A40 2.14296 0.00860 0.00000 0.03486 0.03448 2.17744 A41 2.14431 -0.00034 0.00000 -0.00275 -0.00311 2.14120 A42 1.92915 0.00008 0.00000 0.00064 0.00059 1.92973 A43 1.89941 0.00330 0.00000 0.01518 0.01512 1.91453 A44 1.86219 -0.00046 0.00000 0.00907 0.00896 1.87114 A45 1.87264 -0.00323 0.00000 -0.01535 -0.01535 1.85729 D1 2.95781 0.00708 0.00000 0.06325 0.06394 3.02175 D2 0.82899 0.00737 0.00000 0.06756 0.06826 0.89724 D3 -1.21243 0.00795 0.00000 0.07871 0.07941 -1.13302 D4 -1.03363 -0.00530 0.00000 -0.05015 -0.05053 -1.08416 D5 3.12074 -0.00500 0.00000 -0.04584 -0.04621 3.07453 D6 1.07932 -0.00443 0.00000 -0.03469 -0.03506 1.04426 D7 1.04589 -0.00302 0.00000 -0.03902 -0.03935 1.00654 D8 -1.08293 -0.00272 0.00000 -0.03471 -0.03503 -1.11796 D9 -3.12435 -0.00215 0.00000 -0.02356 -0.02388 3.13496 D10 -1.50328 -0.00526 0.00000 -0.12253 -0.12487 -1.62815 D11 1.38737 0.00399 0.00000 0.04602 0.04497 1.43234 D12 2.60094 -0.00533 0.00000 -0.09193 -0.09262 2.50832 D13 -0.79160 0.00392 0.00000 0.07662 0.07722 -0.71438 D14 0.42648 -0.00127 0.00000 -0.03729 -0.03619 0.39030 D15 -2.96606 0.00798 0.00000 0.13126 0.13366 -2.83240 D16 2.95594 -0.00115 0.00000 0.01572 0.01462 2.97056 D17 -1.36037 0.00141 0.00000 0.05050 0.04954 -1.31083 D18 -1.20541 0.00030 0.00000 0.00410 0.00383 -1.20158 D19 0.76146 0.00286 0.00000 0.03888 0.03875 0.80021 D20 0.92222 -0.00212 0.00000 -0.02600 -0.02485 0.89738 D21 2.88910 0.00044 0.00000 0.00878 0.01007 2.89917 D22 3.12260 -0.00039 0.00000 -0.00238 -0.00239 3.12021 D23 -1.07078 0.00011 0.00000 0.00226 0.00227 -1.06851 D24 1.00975 -0.00022 0.00000 -0.00096 -0.00096 1.00879 D25 -1.04567 -0.00011 0.00000 -0.00228 -0.00229 -1.04795 D26 1.04414 0.00039 0.00000 0.00236 0.00237 1.04652 D27 3.12467 0.00006 0.00000 -0.00087 -0.00086 3.12381 D28 1.01695 -0.00015 0.00000 -0.01108 -0.01110 1.00585 D29 3.10676 0.00036 0.00000 -0.00644 -0.00644 3.10032 D30 -1.09590 0.00003 0.00000 -0.00967 -0.00967 -1.10557 D31 2.82912 0.00787 0.00000 0.19294 0.19130 3.02042 D32 -0.05834 -0.00273 0.00000 0.01534 0.01698 -0.04137 D33 -3.08973 0.00022 0.00000 -0.00629 -0.00629 -3.09601 D34 1.09848 -0.00074 0.00000 -0.01363 -0.01362 1.08486 D35 -0.97949 0.00009 0.00000 -0.00771 -0.00772 -0.98721 D36 2.76898 -0.00035 0.00000 -0.00351 -0.00356 2.76543 D37 0.66390 0.00007 0.00000 0.00231 0.00230 0.66620 D38 -1.40790 0.00017 0.00000 0.00729 0.00735 -1.40055 D39 3.13035 -0.00221 0.00000 -0.03287 -0.03301 3.09734 D40 0.91566 0.00294 0.00000 0.02916 0.02929 0.94494 D41 -1.14834 0.00166 0.00000 0.02334 0.02337 -1.12497 D42 -1.05653 -0.00254 0.00000 -0.03771 -0.03787 -1.09440 D43 3.01196 0.00261 0.00000 0.02431 0.02443 3.03638 D44 0.94796 0.00133 0.00000 0.01850 0.01851 0.96647 D45 1.02385 -0.00391 0.00000 -0.05223 -0.05237 0.97148 D46 -1.19085 0.00125 0.00000 0.00980 0.00993 -1.18092 D47 3.02834 -0.00003 0.00000 0.00398 0.00401 3.03235 D48 2.30661 0.00077 0.00000 -0.00859 -0.00812 2.29849 D49 -0.82444 -0.00140 0.00000 -0.05809 -0.05791 -0.88235 D50 -1.81802 0.00140 0.00000 -0.02901 -0.02870 -1.84672 D51 1.33412 -0.00077 0.00000 -0.07851 -0.07849 1.25563 D52 0.28203 -0.00042 0.00000 -0.05250 -0.05284 0.22919 D53 -2.84902 -0.00259 0.00000 -0.10200 -0.10263 -2.95165 D54 -3.00894 0.00050 0.00000 -0.01069 -0.01041 -3.01935 D55 1.23465 -0.00094 0.00000 -0.03103 -0.03081 1.20384 D56 1.14027 0.00015 0.00000 0.00218 0.00225 1.14252 D57 -0.89933 -0.00129 0.00000 -0.01816 -0.01815 -0.91747 D58 -0.94402 0.00082 0.00000 0.00700 0.00673 -0.93729 D59 -2.98362 -0.00062 0.00000 -0.01334 -0.01367 -2.99729 D60 -3.06813 -0.00297 0.00000 -0.09000 -0.08953 3.12552 D61 0.06291 -0.00074 0.00000 -0.04021 -0.04067 0.02224 Item Value Threshold Converged? Maximum Force 0.016188 0.002500 NO RMS Force 0.003698 0.001667 NO Maximum Displacement 0.668281 0.010000 NO RMS Displacement 0.095953 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549089 0.000000 3 C 1.531768 2.479995 0.000000 4 N 1.461167 2.479931 2.507061 0.000000 5 C 2.555531 1.530219 3.862900 3.012362 0.000000 6 O 2.404916 3.206340 1.352073 3.609331 4.499053 7 O 2.430683 3.150773 1.213653 2.936272 4.589573 8 S 4.179915 2.755481 5.223219 4.685576 1.839048 9 C 5.330566 4.177155 6.618337 5.548235 2.779996 10 C 6.674934 5.407826 7.882764 6.833307 4.146890 11 C 7.762767 6.639762 9.081366 7.797233 5.238783 12 N 7.216339 5.801594 8.254123 7.618940 4.750835 13 O 8.595830 7.497215 9.912404 8.455931 6.142893 14 O 8.106831 7.071660 9.463576 8.215921 5.611658 15 H 1.096533 2.153922 2.135141 2.098659 2.752210 16 H 2.167660 1.096111 2.622449 3.412319 2.163238 17 H 2.166902 1.098274 2.733912 2.717569 2.168377 18 H 2.046868 3.364866 2.792702 1.019483 3.875163 19 H 2.026531 2.783978 2.598625 1.021657 3.517938 20 H 2.810085 2.166308 4.151699 3.406822 1.097079 21 H 2.779300 2.161667 4.205604 2.661408 1.093056 22 H 3.229291 3.931363 1.876973 4.330481 5.323107 23 H 5.129448 4.202283 6.529737 5.073159 2.728558 24 H 5.614900 4.560144 6.913121 5.971256 3.146322 25 H 6.722761 5.457235 7.884253 6.731501 4.322068 26 H 8.105082 6.666838 9.107220 8.452884 5.665545 27 H 7.518511 6.151321 8.572397 8.021481 5.052406 28 H 9.310212 8.277094 10.673819 9.138190 6.866168 6 7 8 9 10 6 O 0.000000 7 O 2.253477 0.000000 8 S 5.784492 5.785191 0.000000 9 C 7.177417 7.266751 1.836462 0.000000 10 C 8.491850 8.408950 2.773708 1.533410 0.000000 11 C 9.670938 9.671382 4.145703 2.494338 1.532863 12 N 8.723407 8.775615 3.050735 2.463261 1.463413 13 O 10.624652 10.390805 5.067921 3.547560 2.404224 14 O 9.926504 10.173963 4.688322 2.943010 2.437292 15 H 2.435709 3.251267 4.462103 5.404622 6.856583 16 H 2.920132 3.379333 2.932181 4.505827 5.690399 17 H 3.698923 2.969056 2.915068 4.467335 5.480715 18 H 3.735803 3.221311 5.623556 6.377595 7.709521 19 H 3.890703 2.578475 4.964114 5.967187 7.114781 20 H 4.519884 5.082458 2.432345 2.948901 4.451578 21 H 5.045056 4.805478 2.441102 2.906639 4.205021 22 H 0.975442 2.286094 6.481741 7.978027 9.231507 23 H 7.210639 7.151606 2.422911 1.095863 2.162486 24 H 7.292685 7.701164 2.444289 1.095615 2.162357 25 H 8.637139 8.264574 2.985794 2.155445 1.093626 26 H 9.618440 9.553089 3.932110 3.354562 2.055475 27 H 8.907000 9.203803 3.475720 2.737484 2.046253 28 H 11.356479 11.198598 5.889911 4.248923 3.233225 11 12 13 14 15 11 C 0.000000 12 N 2.483127 0.000000 13 O 1.355911 3.330232 0.000000 14 O 1.212823 3.110210 2.255078 0.000000 15 H 7.823027 7.395882 8.760222 8.003408 0.000000 16 H 6.974733 5.824768 7.937386 7.332428 2.495587 17 H 6.809248 5.853656 7.519908 7.408637 3.056700 18 H 8.583787 8.537169 9.243822 8.928488 2.340218 19 H 8.162861 7.870741 8.715341 8.707003 2.925307 20 H 5.348616 5.025364 6.392770 5.481463 2.556529 21 H 5.147534 5.092872 5.881423 5.595724 3.072894 22 H 10.470237 9.385826 11.403600 10.767746 3.392712 23 H 2.745244 3.403515 3.560054 3.209276 5.215978 24 H 2.687035 2.773623 3.952325 2.659313 5.478386 25 H 2.145070 2.079728 2.420199 3.271023 7.063501 26 H 2.744565 1.018143 3.232884 3.473267 8.344523 27 H 2.635349 1.019699 3.693807 2.846999 7.557593 28 H 1.880990 4.087499 0.975670 2.288197 9.400794 16 17 18 19 20 16 H 0.000000 17 H 1.765133 0.000000 18 H 4.186415 3.683982 0.000000 19 H 3.718524 2.609546 1.624845 0.000000 20 H 2.498994 3.075898 4.074693 4.133719 0.000000 21 H 3.067038 2.522239 3.505180 3.135405 1.774313 22 H 3.570900 4.236126 4.427282 4.436177 5.423646 23 H 4.764410 4.481571 5.839884 5.509874 2.930539 24 H 4.735729 5.060572 6.715434 6.529427 2.922105 25 H 5.860294 5.323415 7.642017 6.867561 4.854506 26 H 6.703226 6.611047 9.390486 8.633261 6.007438 27 H 6.068538 6.361737 8.892865 8.378342 5.113932 28 H 8.720054 8.365953 9.873502 9.451869 7.010975 21 22 23 24 25 21 H 0.000000 22 H 5.873899 0.000000 23 H 2.443430 8.050378 0.000000 24 H 3.436550 8.131341 1.773642 0.000000 25 H 4.215487 9.331775 2.453738 3.058429 0.000000 26 H 5.939863 10.245710 4.182302 3.720161 2.340087 27 H 5.490877 9.596617 3.737064 2.629080 2.929063 28 H 6.576962 12.166186 4.195894 4.476490 3.378704 26 27 28 26 H 0.000000 27 H 1.640337 0.000000 28 H 3.967394 4.274133 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.313472 0.619317 0.343703 2 6 0 2.142547 -0.290518 -0.104417 3 6 0 4.614041 -0.109887 -0.007144 4 7 0 3.201955 1.946526 -0.257204 5 6 0 0.784317 0.253108 0.344196 6 8 0 5.093613 -0.850776 1.017159 7 8 0 5.123111 -0.104216 -1.108855 8 16 0 -0.548697 -0.861895 -0.257420 9 6 0 -1.991022 0.092974 0.359442 10 6 0 -3.255910 -0.281196 -0.422478 11 6 0 -4.446062 0.487579 0.162493 12 7 0 -3.470826 -1.728361 -0.389271 13 8 0 -5.193682 1.092827 -0.793139 14 8 0 -4.731317 0.528216 1.340593 15 1 0 3.269503 0.708096 1.435751 16 1 0 2.295658 -1.294208 0.308650 17 1 0 2.168628 -0.384050 -1.198391 18 1 0 3.879127 2.578653 0.168472 19 1 0 3.475068 1.874555 -1.239045 20 1 0 0.744761 0.306224 1.439273 21 1 0 0.638469 1.261205 -0.052337 22 1 0 5.848562 -1.355708 0.661374 23 1 0 -1.786000 1.162260 0.234901 24 1 0 -2.148849 -0.100655 1.426199 25 1 0 -3.132788 0.017790 -1.467211 26 1 0 -4.241457 -1.989625 -1.001222 27 1 0 -3.724691 -2.016487 0.555356 28 1 0 -5.926839 1.538436 -0.328547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7256935 0.1642237 0.1594702 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 986.9991636041 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76809179 A.U. after 13 cycles Convg = 0.6103D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002849526 RMS 0.000723028 Step number 27 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.86D-01 RLast= 4.53D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00005 0.00190 0.00269 0.00296 0.00412 Eigenvalues --- 0.00581 0.00738 0.00766 0.01261 0.03272 Eigenvalues --- 0.03444 0.03681 0.04005 0.04240 0.04422 Eigenvalues --- 0.04663 0.04730 0.04776 0.04936 0.05002 Eigenvalues --- 0.05016 0.05362 0.05739 0.05847 0.05932 Eigenvalues --- 0.06176 0.06662 0.08184 0.10976 0.11182 Eigenvalues --- 0.12090 0.13653 0.13957 0.15321 0.15997 Eigenvalues --- 0.16010 0.16027 0.16096 0.16518 0.17515 Eigenvalues --- 0.18685 0.19307 0.19831 0.21080 0.22081 Eigenvalues --- 0.23037 0.23453 0.24869 0.25093 0.25632 Eigenvalues --- 0.26230 0.26554 0.27856 0.28361 0.28486 Eigenvalues --- 0.31188 0.33178 0.34120 0.34235 0.34356 Eigenvalues --- 0.34449 0.34507 0.34534 0.34578 0.34980 Eigenvalues --- 0.35811 0.37064 0.37842 0.44005 0.44022 Eigenvalues --- 0.44116 0.44270 0.48446 0.76816 0.92120 Eigenvalues --- 0.94256 1.02330 1.477291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.647 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.24208 -0.24208 Cosine: 0.647 > 0.500 Length: 1.550 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.07127652 RMS(Int)= 0.01066928 Iteration 2 RMS(Cart)= 0.01313550 RMS(Int)= 0.00026004 Iteration 3 RMS(Cart)= 0.00025985 RMS(Int)= 0.00010744 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010744 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92735 -0.00118 -0.00205 0.00312 0.00107 2.92842 R2 2.89462 -0.00179 -0.00275 -0.00228 -0.00503 2.88959 R3 2.76121 -0.00174 0.00330 -0.00439 -0.00109 2.76011 R4 2.07215 -0.00051 -0.00079 -0.00093 -0.00171 2.07043 R5 2.89170 -0.00024 0.00043 -0.00043 0.00000 2.89170 R6 2.07135 0.00045 0.00024 0.00073 0.00097 2.07232 R7 2.07544 -0.00052 -0.00039 0.00020 -0.00019 2.07525 R8 2.55505 0.00132 0.00299 -0.00313 -0.00014 2.55491 R9 2.29347 -0.00110 -0.00026 -0.00075 -0.00101 2.29246 R10 1.92654 -0.00023 0.00031 -0.00058 -0.00027 1.92628 R11 1.93065 -0.00035 0.00028 -0.00068 -0.00040 1.93025 R12 3.47530 0.00043 0.00029 0.00040 0.00070 3.47599 R13 2.07318 -0.00010 0.00003 -0.00017 -0.00014 2.07304 R14 2.06558 0.00035 0.00014 -0.00008 0.00006 2.06564 R15 1.84332 0.00121 0.00041 0.00078 0.00119 1.84451 R16 3.47041 0.00067 0.00070 0.00049 0.00120 3.47161 R17 2.89772 -0.00042 -0.00126 0.00055 -0.00071 2.89701 R18 2.07088 -0.00015 0.00036 0.00042 0.00077 2.07165 R19 2.07041 -0.00025 -0.00051 0.00015 -0.00036 2.07005 R20 2.89669 -0.00052 -0.00157 -0.00148 -0.00305 2.89364 R21 2.76545 0.00048 0.00242 0.00005 0.00247 2.76791 R22 2.06665 -0.00012 -0.00051 -0.00117 -0.00168 2.06497 R23 2.56230 -0.00081 0.00154 -0.00218 -0.00064 2.56166 R24 2.29190 0.00033 -0.00015 0.00055 0.00039 2.29230 R25 1.92401 0.00016 0.00022 -0.00009 0.00013 1.92414 R26 1.92695 0.00012 0.00021 -0.00024 -0.00003 1.92692 R27 1.84375 0.00117 0.00043 0.00092 0.00135 1.84510 A1 1.87122 0.00152 0.00631 -0.00664 -0.00062 1.87060 A2 1.93567 -0.00053 0.00045 -0.00334 -0.00282 1.93286 A3 1.88109 0.00046 0.00367 0.00122 0.00461 1.88570 A4 1.98561 -0.00214 -0.01328 0.00104 -0.01222 1.97338 A5 1.87622 0.00104 0.00568 0.00381 0.00908 1.88531 A6 1.91025 -0.00016 -0.00109 0.00398 0.00296 1.91321 A7 1.95785 -0.00092 -0.00045 -0.00250 -0.00295 1.95490 A8 1.89992 0.00023 0.00045 0.00150 0.00194 1.90186 A9 1.89675 0.00016 0.00018 0.00017 0.00034 1.89709 A10 1.91645 0.00053 -0.00037 0.00092 0.00056 1.91701 A11 1.92128 0.00021 0.00141 -0.00193 -0.00052 1.92076 A12 1.86928 -0.00020 -0.00126 0.00208 0.00082 1.87010 A13 1.96980 -0.00105 -0.00409 0.00303 -0.00157 1.96822 A14 2.16740 0.00063 0.00571 -0.00507 0.00013 2.16753 A15 2.14300 0.00061 0.00108 0.00210 0.00266 2.14566 A16 1.91856 -0.00071 0.00011 -0.00525 -0.00518 1.91338 A17 1.88687 -0.00032 0.00219 -0.00974 -0.00758 1.87929 A18 1.84147 0.00066 0.00205 -0.00348 -0.00150 1.83997 A19 1.90930 0.00049 0.00104 0.00060 0.00165 1.91094 A20 1.91967 -0.00012 0.00023 -0.00044 -0.00022 1.91945 A21 1.91742 -0.00028 -0.00044 -0.00215 -0.00259 1.91483 A22 1.90684 0.00006 -0.00024 0.00229 0.00205 1.90889 A23 1.92173 -0.00021 -0.00043 -0.00077 -0.00120 1.92053 A24 1.88878 0.00005 -0.00017 0.00048 0.00031 1.88909 A25 1.85652 0.00001 -0.00180 0.00405 0.00225 1.85877 A26 1.71545 0.00045 -0.00010 -0.00104 -0.00114 1.71431 A27 1.92804 0.00026 0.00053 0.00074 0.00127 1.92931 A28 1.89888 -0.00005 -0.00039 -0.00198 -0.00237 1.89651 A29 1.92655 0.00027 0.00140 0.00138 0.00277 1.92932 A30 1.91184 -0.00034 -0.00056 -0.00080 -0.00136 1.91048 A31 1.91191 -0.00000 -0.00009 -0.00019 -0.00029 1.91162 A32 1.88604 -0.00015 -0.00091 0.00081 -0.00010 1.88594 A33 1.90021 0.00049 0.00235 -0.00295 -0.00074 1.89947 A34 1.92930 0.00029 0.00054 -0.00357 -0.00308 1.92622 A35 1.90450 0.00001 0.00145 0.00411 0.00548 1.90999 A36 1.95333 -0.00128 -0.00673 -0.00577 -0.01250 1.94084 A37 1.89110 0.00053 0.00322 0.00700 0.01013 1.90123 A38 1.88448 -0.00002 -0.00048 0.00171 0.00129 1.88577 A39 1.96385 -0.00097 -0.00333 0.00446 0.00108 1.96493 A40 2.17744 0.00088 0.00359 -0.00628 -0.00275 2.17469 A41 2.14120 0.00007 -0.00032 0.00163 0.00125 2.14245 A42 1.92973 -0.00006 0.00006 0.00013 0.00019 1.92992 A43 1.91453 0.00021 0.00157 -0.00326 -0.00169 1.91284 A44 1.87114 0.00010 0.00093 0.00092 0.00184 1.87298 A45 1.85729 -0.00049 -0.00160 0.00096 -0.00063 1.85666 D1 3.02175 0.00160 0.00666 0.01128 0.01801 3.03976 D2 0.89724 0.00136 0.00710 0.01071 0.01790 0.91514 D3 -1.13302 0.00138 0.00827 0.00733 0.01567 -1.11735 D4 -1.08416 -0.00038 -0.00526 0.00592 0.00062 -1.08354 D5 3.07453 -0.00061 -0.00481 0.00535 0.00050 3.07503 D6 1.04426 -0.00060 -0.00365 0.00197 -0.00172 1.04254 D7 1.00654 -0.00060 -0.00410 0.00958 0.00545 1.01199 D8 -1.11796 -0.00084 -0.00365 0.00901 0.00533 -1.11263 D9 3.13496 -0.00082 -0.00249 0.00563 0.00311 3.13807 D10 -1.62815 -0.00151 -0.01300 0.23974 0.22651 -1.40163 D11 1.43234 0.00105 0.00468 0.24067 0.24525 1.67758 D12 2.50832 -0.00054 -0.00964 0.24814 0.23841 2.74673 D13 -0.71438 0.00202 0.00804 0.24907 0.25714 -0.45724 D14 0.39030 0.00029 -0.00377 0.23974 0.23610 0.62640 D15 -2.83240 0.00285 0.01391 0.24066 0.25483 -2.57757 D16 2.97056 -0.00001 0.00152 -0.00158 -0.00020 2.97036 D17 -1.31083 0.00022 0.00516 -0.01382 -0.00877 -1.31959 D18 -1.20158 0.00006 0.00040 -0.01197 -0.01159 -1.21318 D19 0.80021 0.00029 0.00403 -0.02421 -0.02016 0.78005 D20 0.89738 -0.00015 -0.00259 -0.00355 -0.00603 0.89135 D21 2.89917 0.00008 0.00105 -0.01579 -0.01459 2.88458 D22 3.12021 -0.00027 -0.00025 -0.01795 -0.01820 3.10201 D23 -1.06851 0.00004 0.00024 -0.01503 -0.01479 -1.08329 D24 1.00879 -0.00015 -0.00010 -0.01603 -0.01613 0.99266 D25 -1.04795 -0.00021 -0.00024 -0.01708 -0.01731 -1.06527 D26 1.04652 0.00010 0.00025 -0.01415 -0.01390 1.03262 D27 3.12381 -0.00009 -0.00009 -0.01516 -0.01524 3.10857 D28 1.00585 -0.00000 -0.00116 -0.01513 -0.01629 0.98955 D29 3.10032 0.00030 -0.00067 -0.01221 -0.01288 3.08744 D30 -1.10557 0.00012 -0.00101 -0.01322 -0.01422 -1.11980 D31 3.02042 0.00213 0.01991 0.00419 0.02393 3.04435 D32 -0.04137 -0.00039 0.00177 0.00366 0.00560 -0.03577 D33 -3.09601 0.00009 -0.00065 -0.00628 -0.00694 -3.10295 D34 1.08486 -0.00010 -0.00142 -0.00752 -0.00894 1.07592 D35 -0.98721 -0.00007 -0.00080 -0.00904 -0.00985 -0.99706 D36 2.76543 -0.00027 -0.00037 -0.01280 -0.01318 2.75225 D37 0.66620 0.00002 0.00024 -0.01103 -0.01079 0.65541 D38 -1.40055 0.00008 0.00077 -0.01163 -0.01086 -1.41141 D39 3.09734 -0.00041 -0.00344 -0.00949 -0.01294 3.08440 D40 0.94494 0.00068 0.00305 0.00207 0.00514 0.95008 D41 -1.12497 0.00053 0.00243 -0.00041 0.00203 -1.12294 D42 -1.09440 -0.00052 -0.00394 -0.01198 -0.01594 -1.11034 D43 3.03638 0.00057 0.00254 -0.00042 0.00214 3.03852 D44 0.96647 0.00042 0.00193 -0.00290 -0.00097 0.96550 D45 0.97148 -0.00091 -0.00545 -0.01157 -0.01704 0.95443 D46 -1.18092 0.00018 0.00103 -0.00002 0.00103 -1.17989 D47 3.03235 0.00002 0.00042 -0.00249 -0.00207 3.03027 D48 2.29849 0.00033 -0.00085 -0.13683 -0.13763 2.16086 D49 -0.88235 -0.00029 -0.00603 -0.14205 -0.14806 -1.03041 D50 -1.84672 0.00018 -0.00299 -0.14722 -0.15015 -1.99687 D51 1.25563 -0.00043 -0.00817 -0.15244 -0.16058 1.09505 D52 0.22919 -0.00027 -0.00550 -0.14408 -0.14964 0.07954 D53 -2.95165 -0.00089 -0.01068 -0.14930 -0.16007 -3.11172 D54 -3.01935 -0.00007 -0.00108 0.00058 -0.00045 -3.01980 D55 1.20384 -0.00029 -0.00321 0.00139 -0.00177 1.20206 D56 1.14252 -0.00002 0.00023 0.01083 0.01105 1.15357 D57 -0.91747 -0.00024 -0.00189 0.01163 0.00973 -0.90775 D58 -0.93729 0.00010 0.00070 0.00455 0.00522 -0.93208 D59 -2.99729 -0.00012 -0.00142 0.00535 0.00389 -2.99340 D60 3.12552 -0.00090 -0.00932 -0.01298 -0.02226 3.10326 D61 0.02224 -0.00032 -0.00423 -0.00768 -0.01195 0.01029 Item Value Threshold Converged? Maximum Force 0.002850 0.002500 NO RMS Force 0.000723 0.001667 YES Maximum Displacement 0.415141 0.010000 NO RMS Displacement 0.080061 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549653 0.000000 3 C 1.529107 2.477746 0.000000 4 N 1.460588 2.477527 2.494309 0.000000 5 C 2.553468 1.530221 3.860007 3.005931 0.000000 6 O 2.401333 3.070013 1.352000 3.652584 4.400503 7 O 2.427885 3.261343 1.213116 2.852785 4.667113 8 S 4.180106 2.757383 5.224775 4.671817 1.839417 9 C 5.327160 4.177885 6.616070 5.535324 2.779380 10 C 6.667605 5.408071 7.877768 6.807747 4.143704 11 C 7.755367 6.639186 9.075197 7.778766 5.235780 12 N 7.218424 5.806051 8.260722 7.600501 4.752256 13 O 8.490679 7.426221 9.819515 8.315025 6.057656 14 O 8.187494 7.134347 9.534120 8.307842 5.685231 15 H 1.095627 2.157212 2.138947 2.099599 2.755789 16 H 2.169974 1.096625 2.630805 3.411909 2.164029 17 H 2.167577 1.098175 2.724459 2.714225 2.167926 18 H 2.042703 3.360865 2.779487 1.019342 3.867328 19 H 2.020550 2.779702 2.568238 1.021444 3.514986 20 H 2.813913 2.166092 4.157574 3.411518 1.097004 21 H 2.766902 2.159808 4.189408 2.643424 1.093088 22 H 3.228529 3.841018 1.878882 4.351760 5.257475 23 H 5.115138 4.197718 6.515424 5.052492 2.720679 24 H 5.622643 4.565608 6.922402 5.974800 3.153829 25 H 6.711858 5.459304 7.874755 6.697534 4.318607 26 H 8.104418 6.670414 9.111072 8.428546 5.665431 27 H 7.525437 6.156587 8.585207 8.010979 5.055646 28 H 9.231735 8.226788 10.603863 9.033237 6.805702 6 7 8 9 10 6 O 0.000000 7 O 2.254573 0.000000 8 S 5.630282 5.920506 0.000000 9 C 7.060660 7.363407 1.837096 0.000000 10 C 8.354268 8.520947 2.775163 1.533034 0.000000 11 C 9.552705 9.763390 4.144531 2.492059 1.531248 12 N 8.565779 8.926426 3.052702 2.461379 1.464717 13 O 10.433852 10.393719 5.033508 3.489742 2.403431 14 O 9.888038 10.330442 4.716945 2.997056 2.434273 15 H 2.500711 3.218813 4.472555 5.407913 6.858186 16 H 2.728230 3.534309 2.944291 4.510577 5.701921 17 H 3.530171 3.114915 2.908479 4.466718 5.476798 18 H 3.850665 3.065304 5.610326 6.362962 7.681794 19 H 3.887625 2.490396 4.950379 5.960347 7.094107 20 H 4.461624 5.141344 2.434229 2.944635 4.448000 21 H 4.973565 4.836526 2.440527 2.909913 4.199225 22 H 0.976071 2.290550 6.373107 7.896076 9.130820 23 H 7.113129 7.209747 2.421902 1.096273 2.161466 24 H 7.197685 7.799115 2.446866 1.095425 2.161672 25 H 8.492617 8.375892 2.990619 2.158477 1.092736 26 H 9.451481 9.708331 3.933600 3.353361 2.056807 27 H 8.761499 9.354672 3.477123 2.733079 2.046230 28 H 11.195169 11.215374 5.866546 4.210160 3.232179 11 12 13 14 15 11 C 0.000000 12 N 2.472322 0.000000 13 O 1.355574 3.392411 0.000000 14 O 1.213032 3.028884 2.255725 0.000000 15 H 7.820792 7.411425 8.653902 8.095859 0.000000 16 H 6.978892 5.843321 7.892447 7.378661 2.499430 17 H 6.809318 5.847502 7.459537 7.462819 3.058879 18 H 8.561979 8.519194 9.087563 9.027650 2.335450 19 H 8.153350 7.851399 8.592490 8.799177 2.920375 20 H 5.340477 5.030155 6.297283 5.558079 2.567260 21 H 5.148457 5.090568 5.773202 5.696151 3.062992 22 H 10.383578 9.273615 11.246338 10.754405 3.442902 23 H 2.749885 3.402371 3.458607 3.312940 5.202377 24 H 2.676764 2.770190 3.895032 2.706498 5.494893 25 H 2.150486 2.081140 2.417893 3.279814 7.059689 26 H 2.736945 1.018211 3.339150 3.368817 8.357591 27 H 2.616221 1.019684 3.751324 2.736082 7.579317 28 H 1.880787 4.122932 0.976386 2.288721 9.320050 16 17 18 19 20 16 H 0.000000 17 H 1.765998 0.000000 18 H 4.184183 3.679961 0.000000 19 H 3.714062 2.604965 1.623635 0.000000 20 H 2.494401 3.075153 4.078212 4.139179 0.000000 21 H 3.066344 2.524945 3.484239 3.128826 1.774480 22 H 3.453574 4.106145 4.500442 4.413159 5.394015 23 H 4.761471 4.483229 5.814437 5.502221 2.913324 24 H 4.740084 5.062406 6.719080 6.535939 2.928090 25 H 5.876915 5.323590 7.604091 6.840355 4.849560 26 H 6.723261 6.603731 9.366034 8.607849 6.010981 27 H 6.085024 6.355457 8.884070 8.365699 5.121337 28 H 8.687374 8.326092 9.754426 9.365090 6.938533 21 22 23 24 25 21 H 0.000000 22 H 5.818961 0.000000 23 H 2.441632 7.978115 0.000000 24 H 3.450609 8.071340 1.773754 0.000000 25 H 4.206139 9.221362 2.456468 3.059821 0.000000 26 H 5.934588 10.123591 4.182095 3.717203 2.340424 27 H 5.491996 9.498064 3.732954 2.622415 2.928924 28 H 6.503465 12.034885 4.130985 4.431690 3.380433 26 27 28 26 H 0.000000 27 H 1.641491 0.000000 28 H 4.032554 4.304559 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.309097 0.593206 0.408676 2 6 0 2.146166 -0.298910 -0.094459 3 6 0 4.613516 -0.095598 0.005922 4 7 0 3.189380 1.948087 -0.123566 5 6 0 0.783872 0.215948 0.375281 6 8 0 4.957317 -1.097477 0.846126 7 8 0 5.245242 0.172324 -0.994473 8 16 0 -0.546465 -0.850627 -0.314702 9 6 0 -1.991087 0.059738 0.362960 10 6 0 -3.249112 -0.237614 -0.461145 11 6 0 -4.442087 0.473200 0.184048 12 7 0 -3.474702 -1.682504 -0.543611 13 8 0 -5.082021 1.301994 -0.676862 14 8 0 -4.821659 0.287892 1.321164 15 1 0 3.265231 0.622662 1.503028 16 1 0 2.301169 -1.323132 0.265442 17 1 0 2.177912 -0.332955 -1.191647 18 1 0 3.860489 2.558909 0.340727 19 1 0 3.477384 1.923015 -1.103247 20 1 0 0.733662 0.197277 1.470976 21 1 0 0.645742 1.248446 0.044059 22 1 0 5.743316 -1.527055 0.458335 23 1 0 -1.776697 1.134257 0.327462 24 1 0 -2.164216 -0.217583 1.408462 25 1 0 -3.116692 0.142851 -1.476912 26 1 0 -4.239788 -1.889330 -1.182844 27 1 0 -3.740505 -2.040059 0.373591 28 1 0 -5.839531 1.675948 -0.187306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7207703 0.1652639 0.1595153 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 988.0429364642 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76920042 A.U. after 14 cycles Convg = 0.8412D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002115216 RMS 0.000486522 Step number 28 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.52D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00043 0.00189 0.00270 0.00295 0.00406 Eigenvalues --- 0.00582 0.00737 0.00759 0.01240 0.01946 Eigenvalues --- 0.03373 0.03633 0.03999 0.04066 0.04336 Eigenvalues --- 0.04615 0.04747 0.04853 0.04928 0.04999 Eigenvalues --- 0.05295 0.05555 0.05749 0.05843 0.05940 Eigenvalues --- 0.06059 0.06730 0.08152 0.10976 0.11188 Eigenvalues --- 0.12083 0.13659 0.13962 0.14955 0.15995 Eigenvalues --- 0.16025 0.16047 0.16121 0.16391 0.17595 Eigenvalues --- 0.18484 0.19286 0.19696 0.21102 0.22083 Eigenvalues --- 0.23058 0.23455 0.24907 0.25140 0.25635 Eigenvalues --- 0.26260 0.26531 0.27870 0.28352 0.28476 Eigenvalues --- 0.31287 0.33053 0.34214 0.34253 0.34369 Eigenvalues --- 0.34446 0.34506 0.34530 0.34576 0.34837 Eigenvalues --- 0.35806 0.37158 0.37973 0.44001 0.44024 Eigenvalues --- 0.44109 0.44282 0.48381 0.76820 0.91972 Eigenvalues --- 0.94234 1.02289 1.475881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.190 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.42084 -0.36208 -0.05875 Cosine: 0.701 > 0.500 Length: 1.294 GDIIS step was calculated using 3 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.06106144 RMS(Int)= 0.00366846 Iteration 2 RMS(Cart)= 0.00395588 RMS(Int)= 0.00010294 Iteration 3 RMS(Cart)= 0.00001871 RMS(Int)= 0.00010217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010217 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92842 -0.00026 -0.00071 0.00261 0.00190 2.93032 R2 2.88959 0.00042 -0.00367 0.00255 -0.00111 2.88848 R3 2.76011 -0.00165 0.00140 -0.00653 -0.00513 2.75498 R4 2.07043 0.00027 -0.00117 0.00191 0.00074 2.07118 R5 2.89170 -0.00018 0.00025 -0.00029 -0.00004 2.89166 R6 2.07232 -0.00043 0.00055 -0.00241 -0.00186 2.07046 R7 2.07525 -0.00019 -0.00030 0.00018 -0.00012 2.07513 R8 2.55491 0.00123 0.00163 -0.00063 0.00100 2.55591 R9 2.29246 -0.00066 -0.00057 -0.00032 -0.00089 2.29157 R10 1.92628 -0.00019 0.00007 -0.00067 -0.00060 1.92568 R11 1.93025 -0.00042 -0.00001 -0.00126 -0.00127 1.92898 R12 3.47599 0.00032 0.00046 -0.00013 0.00033 3.47632 R13 2.07304 -0.00006 -0.00004 -0.00023 -0.00027 2.07276 R14 2.06564 0.00032 0.00010 0.00025 0.00036 2.06599 R15 1.84451 0.00035 0.00073 -0.00176 -0.00102 1.84348 R16 3.47161 0.00042 0.00090 -0.00070 0.00021 3.47181 R17 2.89701 0.00021 -0.00101 0.00170 0.00069 2.89771 R18 2.07165 -0.00026 0.00053 -0.00070 -0.00017 2.07149 R19 2.07005 0.00004 -0.00044 0.00074 0.00029 2.07035 R20 2.89364 0.00031 -0.00217 0.00093 -0.00124 2.89240 R21 2.76791 -0.00046 0.00240 -0.00269 -0.00029 2.76763 R22 2.06497 0.00016 -0.00100 0.00054 -0.00046 2.06451 R23 2.56166 -0.00073 0.00060 -0.00190 -0.00129 2.56037 R24 2.29230 -0.00009 0.00008 0.00023 0.00031 2.29261 R25 1.92414 -0.00001 0.00018 -0.00029 -0.00011 1.92402 R26 1.92692 -0.00004 0.00011 -0.00047 -0.00036 1.92656 R27 1.84510 0.00062 0.00081 -0.00116 -0.00035 1.84475 A1 1.87060 0.00212 0.00330 0.01672 0.01979 1.89039 A2 1.93286 -0.00068 -0.00093 0.00064 -0.00019 1.93266 A3 1.88570 0.00004 0.00401 -0.00155 0.00218 1.88788 A4 1.97338 -0.00117 -0.01264 0.00074 -0.01192 1.96147 A5 1.88531 0.00007 0.00703 -0.00297 0.00362 1.88893 A6 1.91321 -0.00028 0.00063 -0.01320 -0.01254 1.90067 A7 1.95490 -0.00030 -0.00149 0.00040 -0.00110 1.95380 A8 1.90186 -0.00005 0.00107 0.00016 0.00122 1.90309 A9 1.89709 0.00010 0.00024 -0.00159 -0.00136 1.89574 A10 1.91701 0.00052 0.00003 0.00506 0.00509 1.92210 A11 1.92076 -0.00022 0.00058 -0.00573 -0.00516 1.91561 A12 1.87010 -0.00003 -0.00037 0.00174 0.00138 1.87148 A13 1.96822 -0.00107 -0.00297 -0.00263 -0.00610 1.96212 A14 2.16753 0.00154 0.00328 0.00524 0.00802 2.17556 A15 2.14566 -0.00038 0.00173 -0.00181 -0.00057 2.14508 A16 1.91338 -0.00033 -0.00212 -0.00305 -0.00518 1.90820 A17 1.87929 0.00066 -0.00195 0.00377 0.00181 1.88110 A18 1.83997 -0.00017 0.00052 -0.00604 -0.00555 1.83442 A19 1.91094 0.00035 0.00128 -0.00035 0.00094 1.91188 A20 1.91945 -0.00019 0.00003 -0.00154 -0.00151 1.91794 A21 1.91483 -0.00008 -0.00134 0.00046 -0.00088 1.91395 A22 1.90889 -0.00001 0.00073 0.00066 0.00138 1.91027 A23 1.92053 -0.00012 -0.00075 0.00015 -0.00060 1.91992 A24 1.88909 0.00006 0.00004 0.00063 0.00067 1.88976 A25 1.85877 -0.00014 -0.00007 0.00179 0.00172 1.86049 A26 1.71431 0.00075 -0.00054 0.00094 0.00040 1.71470 A27 1.92931 0.00024 0.00083 -0.00024 0.00059 1.92990 A28 1.89651 0.00000 -0.00122 0.00065 -0.00057 1.89594 A29 1.92932 -0.00001 0.00195 -0.00149 0.00046 1.92978 A30 1.91048 -0.00017 -0.00089 0.00033 -0.00055 1.90993 A31 1.91162 -0.00000 -0.00017 0.00024 0.00005 1.91168 A32 1.88594 -0.00008 -0.00056 0.00054 -0.00002 1.88592 A33 1.89947 -0.00001 0.00102 -0.00144 -0.00052 1.89895 A34 1.92622 -0.00003 -0.00099 -0.00122 -0.00225 1.92398 A35 1.90999 -0.00007 0.00313 -0.00320 -0.00013 1.90985 A36 1.94084 0.00005 -0.00906 0.00687 -0.00219 1.93865 A37 1.90123 0.00006 0.00608 -0.00202 0.00401 1.90524 A38 1.88577 0.00001 0.00027 0.00087 0.00119 1.88696 A39 1.96493 0.00011 -0.00143 0.00405 0.00252 1.96745 A40 2.17469 0.00000 0.00087 -0.00392 -0.00315 2.17154 A41 2.14245 -0.00009 0.00034 0.00110 0.00134 2.14379 A42 1.92992 -0.00004 0.00011 -0.00077 -0.00067 1.92925 A43 1.91284 -0.00023 0.00018 -0.00456 -0.00439 1.90845 A44 1.87298 -0.00000 0.00130 -0.00257 -0.00129 1.87169 A45 1.85666 -0.00023 -0.00117 0.00141 0.00024 1.85690 D1 3.03976 0.00087 0.01134 -0.00100 0.01039 3.05015 D2 0.91514 0.00045 0.01154 -0.00776 0.00384 0.91898 D3 -1.11735 0.00046 0.01126 -0.00904 0.00227 -1.11507 D4 -1.08354 0.00040 -0.00271 0.01139 0.00866 -1.07488 D5 3.07503 -0.00002 -0.00250 0.00463 0.00211 3.07714 D6 1.04254 -0.00001 -0.00278 0.00335 0.00055 1.04309 D7 1.01199 -0.00033 -0.00002 -0.00536 -0.00542 1.00657 D8 -1.11263 -0.00074 0.00019 -0.01212 -0.01197 -1.12460 D9 3.13807 -0.00073 -0.00009 -0.01340 -0.01354 3.12453 D10 -1.40163 -0.00091 0.08799 0.06287 0.15064 -1.25100 D11 1.67758 0.00048 0.10585 0.07685 0.18261 1.86019 D12 2.74673 -0.00080 0.09489 0.04990 0.14472 2.89145 D13 -0.45724 0.00060 0.11275 0.06388 0.17669 -0.28055 D14 0.62640 0.00026 0.09723 0.06816 0.16551 0.79191 D15 -2.57757 0.00165 0.11510 0.08215 0.19747 -2.38009 D16 2.97036 -0.00063 0.00077 -0.01508 -0.01439 2.95597 D17 -1.31959 -0.00065 -0.00078 -0.02173 -0.02258 -1.34217 D18 -1.21318 0.00080 -0.00465 0.00739 0.00268 -1.21049 D19 0.78005 0.00079 -0.00621 0.00074 -0.00551 0.77455 D20 0.89135 -0.00008 -0.00400 -0.00521 -0.00910 0.88225 D21 2.88458 -0.00010 -0.00555 -0.01187 -0.01729 2.86729 D22 3.10201 -0.00012 -0.00780 0.00325 -0.00455 3.09746 D23 -1.08329 -0.00003 -0.00609 0.00289 -0.00320 -1.08650 D24 0.99266 -0.00013 -0.00684 0.00300 -0.00384 0.98882 D25 -1.06527 -0.00003 -0.00742 0.00722 -0.00020 -1.06546 D26 1.03262 0.00006 -0.00571 0.00685 0.00115 1.03376 D27 3.10857 -0.00004 -0.00647 0.00697 0.00051 3.10908 D28 0.98955 0.00011 -0.00751 0.00896 0.00144 0.99099 D29 3.08744 0.00020 -0.00580 0.00859 0.00279 3.09022 D30 -1.11980 0.00010 -0.00655 0.00871 0.00215 -1.11765 D31 3.04435 0.00126 0.02131 0.01653 0.03767 3.08202 D32 -0.03577 -0.00019 0.00335 0.00246 0.00598 -0.02978 D33 -3.10295 -0.00001 -0.00329 -0.00312 -0.00641 -3.10936 D34 1.07592 0.00001 -0.00456 -0.00143 -0.00599 1.06993 D35 -0.99706 0.00003 -0.00460 -0.00269 -0.00729 -1.00434 D36 2.75225 -0.00007 -0.00576 0.00873 0.00297 2.75521 D37 0.65541 -0.00001 -0.00441 0.00805 0.00364 0.65905 D38 -1.41141 0.00009 -0.00414 0.00787 0.00374 -1.40767 D39 3.08440 0.00012 -0.00739 0.02025 0.01285 3.09725 D40 0.95008 0.00009 0.00388 0.01344 0.01733 0.96741 D41 -1.12294 0.00014 0.00223 0.01509 0.01732 -1.10562 D42 -1.11034 0.00017 -0.00893 0.02112 0.01217 -1.09817 D43 3.03852 0.00014 0.00233 0.01431 0.01665 3.05517 D44 0.96550 0.00019 0.00068 0.01596 0.01664 0.98214 D45 0.95443 -0.00003 -0.01025 0.02212 0.01185 0.96629 D46 -1.17989 -0.00006 0.00102 0.01530 0.01634 -1.16356 D47 3.03027 -0.00001 -0.00064 0.01695 0.01632 3.04660 D48 2.16086 -0.00046 -0.05840 -0.07336 -0.13172 2.02914 D49 -1.03041 0.00002 -0.06571 -0.04612 -0.11183 -1.14224 D50 -1.99687 -0.00047 -0.06487 -0.07144 -0.13627 -2.13313 D51 1.09505 0.00001 -0.07219 -0.04421 -0.11638 0.97867 D52 0.07954 -0.00040 -0.06608 -0.06748 -0.13359 -0.05405 D53 -3.11172 0.00008 -0.07339 -0.04025 -0.11371 3.05775 D54 -3.01980 -0.00009 -0.00080 0.00301 0.00225 -3.01755 D55 1.20206 0.00008 -0.00256 0.00944 0.00691 1.20898 D56 1.15357 -0.00008 0.00478 0.00108 0.00586 1.15943 D57 -0.90775 0.00008 0.00303 0.00751 0.01052 -0.89723 D58 -0.93208 -0.00018 0.00259 -0.00107 0.00150 -0.93058 D59 -2.99340 -0.00002 0.00083 0.00536 0.00616 -2.98724 D60 3.10326 0.00029 -0.01463 0.01885 0.00427 3.10753 D61 0.01029 -0.00018 -0.00742 -0.00764 -0.01510 -0.00482 Item Value Threshold Converged? Maximum Force 0.002115 0.002500 YES RMS Force 0.000487 0.001667 YES Maximum Displacement 0.372745 0.010000 NO RMS Displacement 0.060984 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550657 0.000000 3 C 1.528518 2.496049 0.000000 4 N 1.457873 2.475997 2.481722 0.000000 5 C 2.553332 1.530198 3.872530 2.999018 0.000000 6 O 2.396404 2.997005 1.352528 3.661154 4.351174 7 O 2.431996 3.364292 1.212645 2.813961 4.742028 8 S 4.181163 2.758413 5.246163 4.665629 1.839592 9 C 5.327653 4.179050 6.631537 5.529282 2.780072 10 C 6.670178 5.411632 7.897438 6.804374 4.145649 11 C 7.752575 6.638896 9.087302 7.767265 5.234018 12 N 7.226998 5.816191 8.292959 7.603955 4.758341 13 O 8.391420 7.349738 9.742200 8.191363 5.971111 14 O 8.248877 7.185278 9.604036 8.367064 5.742080 15 H 1.096020 2.160006 2.141416 2.088498 2.755104 16 H 2.171034 1.095638 2.656865 3.409802 2.166978 17 H 2.167400 1.098110 2.744237 2.712296 2.164096 18 H 2.036515 3.356191 2.759597 1.019024 3.854566 19 H 2.018954 2.790087 2.551225 1.020773 3.521833 20 H 2.813487 2.164865 4.168441 3.403204 1.096859 21 H 2.763862 2.159286 4.191543 2.633194 1.093276 22 H 3.226510 3.811723 1.880105 4.350608 5.239547 23 H 5.116679 4.200732 6.526914 5.047584 2.722451 24 H 5.620336 4.563366 6.934987 5.966002 3.152764 25 H 6.712633 5.459224 7.889993 6.695648 4.317916 26 H 8.112090 6.679059 9.142522 8.431966 5.670129 27 H 7.537957 6.172655 8.624115 8.014429 5.065517 28 H 9.143700 8.160847 10.535220 8.921212 6.732216 6 7 8 9 10 6 O 0.000000 7 O 2.254286 0.000000 8 S 5.549393 6.046788 0.000000 9 C 7.001989 7.457724 1.837205 0.000000 10 C 8.283120 8.638630 2.776104 1.533400 0.000000 11 C 9.492985 9.855398 4.144726 2.491360 1.530593 12 N 8.486398 9.077366 3.062197 2.459637 1.464565 13 O 10.295739 10.395290 4.989446 3.430393 2.404326 14 O 9.891795 10.468272 4.748699 3.041123 2.431836 15 H 2.552858 3.184331 4.475277 5.405980 6.858055 16 H 2.633390 3.655059 2.949654 4.514153 5.707460 17 H 3.433809 3.264346 2.905912 4.465713 5.479002 18 H 3.896292 2.961637 5.599505 6.349329 7.671691 19 H 3.869566 2.471994 4.960524 5.970997 7.109148 20 H 4.439515 5.186095 2.435362 2.943155 4.447337 21 H 4.934917 4.883823 2.440351 2.914157 4.204327 22 H 0.975528 2.291644 6.341211 7.874092 9.102260 23 H 7.069546 7.281582 2.421492 1.096183 2.161314 24 H 7.148111 7.877463 2.447431 1.095580 2.162149 25 H 8.409397 8.497890 2.982281 2.158521 1.092493 26 H 9.364343 9.867131 3.939238 3.351724 2.056174 27 H 8.699098 9.502627 3.496040 2.730730 2.042932 28 H 11.073242 11.216401 5.831421 4.164026 3.232467 11 12 13 14 15 11 C 0.000000 12 N 2.469800 0.000000 13 O 1.354889 3.451151 0.000000 14 O 1.213198 2.977703 2.256081 0.000000 15 H 7.814884 7.416386 8.545917 8.160038 0.000000 16 H 6.982807 5.854921 7.834833 7.426039 2.507564 17 H 6.806593 5.860681 7.388238 7.503756 3.060298 18 H 8.542010 8.515344 8.947781 9.082855 2.314354 19 H 8.158763 7.876242 8.491901 8.868384 2.911079 20 H 5.337443 5.029685 6.204919 5.621532 2.566277 21 H 5.147564 5.099889 5.667687 5.762837 3.056679 22 H 10.359647 9.247022 11.145828 10.788049 3.474967 23 H 2.742796 3.401429 3.350633 3.372996 5.199183 24 H 2.681641 2.760523 3.845871 2.764114 5.490569 25 H 2.152676 2.081695 2.423221 3.279521 7.058108 26 H 2.736246 1.018150 3.440730 3.296665 8.361838 27 H 2.605069 1.019493 3.799367 2.666473 7.587995 28 H 1.880221 4.167684 0.976199 2.289635 9.223176 16 17 18 19 20 16 H 0.000000 17 H 1.766049 0.000000 18 H 4.178709 3.678661 0.000000 19 H 3.721538 2.617990 1.619414 0.000000 20 H 2.497332 3.071575 4.061045 4.141951 0.000000 21 H 3.067780 2.519080 3.468641 3.131970 1.774945 22 H 3.420913 4.059678 4.518328 4.391566 5.392929 23 H 4.766251 4.483502 5.801467 5.513082 2.912226 24 H 4.740400 5.058695 6.701078 6.542558 2.924832 25 H 5.876333 5.320999 7.597998 6.856675 4.847526 26 H 6.732726 6.615252 9.363036 8.633077 6.009896 27 H 6.106348 6.374923 8.878121 8.390378 5.124018 28 H 8.638881 8.263985 9.625061 9.274533 6.859219 21 22 23 24 25 21 H 0.000000 22 H 5.800069 0.000000 23 H 2.447476 7.961800 0.000000 24 H 3.453953 8.055144 1.773797 0.000000 25 H 4.211155 9.180638 2.461998 3.060558 0.000000 26 H 5.943022 10.090886 4.181714 3.709816 2.340136 27 H 5.501361 9.487754 3.726235 2.611068 2.926668 28 H 6.413219 11.946922 4.043117 4.393819 3.384308 26 27 28 26 H 0.000000 27 H 1.640510 0.000000 28 H 4.111796 4.340889 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.303235 0.567988 0.422586 2 6 0 2.140643 -0.316900 -0.096925 3 6 0 4.623456 -0.086668 0.016622 4 7 0 3.180582 1.930071 -0.082469 5 6 0 0.777797 0.194650 0.374747 6 8 0 4.881067 -1.210309 0.724011 7 8 0 5.354284 0.321459 -0.860778 8 16 0 -0.553985 -0.854780 -0.338800 9 6 0 -1.998074 0.042907 0.356966 10 6 0 -3.257427 -0.237910 -0.471579 11 6 0 -4.444951 0.476248 0.178406 12 7 0 -3.494464 -1.680465 -0.559886 13 8 0 -4.978325 1.434879 -0.616743 14 8 0 -4.893700 0.204246 1.272247 15 1 0 3.253558 0.589424 1.517269 16 1 0 2.295409 -1.346623 0.243869 17 1 0 2.172907 -0.329253 -1.194491 18 1 0 3.842996 2.531594 0.405165 19 1 0 3.487723 1.930378 -1.055938 20 1 0 0.724176 0.158449 1.469697 21 1 0 0.645292 1.232965 0.059157 22 1 0 5.705995 -1.584552 0.361945 23 1 0 -1.783175 1.117699 0.340939 24 1 0 -2.170615 -0.253398 1.397508 25 1 0 -3.118845 0.146211 -1.484884 26 1 0 -4.258444 -1.878193 -1.203211 27 1 0 -3.771109 -2.033925 0.355482 28 1 0 -5.739618 1.804376 -0.130050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7197662 0.1656424 0.1588975 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 988.1187001509 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76962862 A.U. after 13 cycles Convg = 0.4756D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001458498 RMS 0.000411579 Step number 29 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 5.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00033 0.00186 0.00272 0.00295 0.00398 Eigenvalues --- 0.00586 0.00740 0.00750 0.01144 0.02319 Eigenvalues --- 0.03372 0.03675 0.03952 0.04143 0.04394 Eigenvalues --- 0.04642 0.04753 0.04876 0.04930 0.05007 Eigenvalues --- 0.05293 0.05604 0.05754 0.05902 0.06051 Eigenvalues --- 0.06061 0.06758 0.08139 0.10982 0.11192 Eigenvalues --- 0.12060 0.13671 0.13964 0.15377 0.15998 Eigenvalues --- 0.16029 0.16047 0.16086 0.16340 0.17372 Eigenvalues --- 0.18432 0.19422 0.19746 0.21163 0.22085 Eigenvalues --- 0.23067 0.23418 0.24918 0.25134 0.25634 Eigenvalues --- 0.26283 0.26704 0.27894 0.28350 0.28487 Eigenvalues --- 0.31288 0.33173 0.34199 0.34236 0.34362 Eigenvalues --- 0.34488 0.34507 0.34532 0.34595 0.34934 Eigenvalues --- 0.35846 0.37534 0.38077 0.43998 0.44024 Eigenvalues --- 0.44112 0.44276 0.48587 0.76818 0.91796 Eigenvalues --- 0.94238 1.02292 1.476971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.442 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.37441 -0.51823 0.13098 0.01285 Cosine: 0.962 > 0.500 Length: 1.201 GDIIS step was calculated using 4 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.04258153 RMS(Int)= 0.00114962 Iteration 2 RMS(Cart)= 0.00144252 RMS(Int)= 0.00002792 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00002791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002791 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93032 -0.00085 0.00081 -0.00280 -0.00199 2.92832 R2 2.88848 0.00146 0.00064 0.00269 0.00334 2.89182 R3 2.75498 0.00107 -0.00217 0.00405 0.00188 2.75686 R4 2.07118 0.00040 0.00062 0.00129 0.00192 2.07309 R5 2.89166 -0.00023 -0.00007 -0.00055 -0.00062 2.89104 R6 2.07046 -0.00028 -0.00087 -0.00086 -0.00172 2.06873 R7 2.07513 0.00010 0.00003 0.00048 0.00051 2.07564 R8 2.55591 0.00126 0.00002 0.00101 0.00104 2.55694 R9 2.29157 -0.00071 -0.00016 -0.00065 -0.00081 2.29076 R10 1.92568 0.00006 -0.00023 0.00037 0.00015 1.92582 R11 1.92898 -0.00006 -0.00045 0.00025 -0.00020 1.92878 R12 3.47632 0.00016 -0.00001 -0.00027 -0.00028 3.47604 R13 2.07276 0.00011 -0.00009 0.00036 0.00028 2.07304 R14 2.06599 0.00014 0.00011 -0.00009 0.00002 2.06601 R15 1.84348 0.00071 -0.00061 -0.00039 -0.00099 1.84249 R16 3.47181 0.00028 -0.00018 -0.00016 -0.00034 3.47147 R17 2.89771 0.00045 0.00052 0.00138 0.00190 2.89960 R18 2.07149 -0.00012 -0.00022 -0.00010 -0.00032 2.07116 R19 2.07035 0.00012 0.00023 0.00023 0.00046 2.07081 R20 2.89240 0.00067 0.00017 0.00099 0.00116 2.89356 R21 2.76763 -0.00064 -0.00076 -0.00174 -0.00250 2.76513 R22 2.06451 0.00030 0.00013 0.00071 0.00084 2.06535 R23 2.56037 -0.00058 -0.00058 -0.00126 -0.00185 2.55852 R24 2.29261 -0.00049 0.00008 -0.00027 -0.00019 2.29242 R25 1.92402 0.00001 -0.00009 0.00021 0.00012 1.92414 R26 1.92656 0.00012 -0.00016 0.00055 0.00039 1.92695 R27 1.84475 0.00082 -0.00038 -0.00016 -0.00054 1.84421 A1 1.89039 0.00109 0.00672 0.01081 0.01754 1.90793 A2 1.93266 -0.00079 0.00028 0.00121 0.00137 1.93403 A3 1.88788 0.00010 -0.00030 -0.00139 -0.00161 1.88627 A4 1.96147 0.00047 -0.00106 0.00353 0.00230 1.96377 A5 1.88893 -0.00085 -0.00065 -0.01124 -0.01186 1.87706 A6 1.90067 -0.00004 -0.00498 -0.00337 -0.00840 1.89227 A7 1.95380 -0.00038 0.00007 -0.00137 -0.00131 1.95249 A8 1.90309 0.00007 0.00012 0.00027 0.00039 1.90347 A9 1.89574 0.00013 -0.00058 0.00117 0.00059 1.89632 A10 1.92210 0.00030 0.00187 0.00072 0.00260 1.92469 A11 1.91561 -0.00001 -0.00203 0.00014 -0.00189 1.91372 A12 1.87148 -0.00010 0.00055 -0.00090 -0.00035 1.87113 A13 1.96212 0.00015 -0.00155 -0.00037 -0.00190 1.96023 A14 2.17556 0.00051 0.00228 0.00265 0.00496 2.18052 A15 2.14508 -0.00065 -0.00073 -0.00204 -0.00274 2.14235 A16 1.90820 0.00026 -0.00121 0.00263 0.00142 1.90962 A17 1.88110 0.00104 0.00150 0.00920 0.01069 1.89179 A18 1.83442 -0.00045 -0.00211 -0.00134 -0.00346 1.83096 A19 1.91188 0.00012 -0.00002 -0.00068 -0.00069 1.91119 A20 1.91794 0.00009 -0.00056 0.00170 0.00114 1.91907 A21 1.91395 -0.00006 0.00010 -0.00006 0.00004 1.91400 A22 1.91027 -0.00014 0.00025 -0.00056 -0.00031 1.90996 A23 1.91992 0.00003 0.00000 -0.00003 -0.00003 1.91989 A24 1.88976 -0.00004 0.00023 -0.00036 -0.00013 1.88963 A25 1.86049 -0.00020 0.00054 -0.00020 0.00034 1.86083 A26 1.71470 0.00058 0.00033 0.00091 0.00123 1.71594 A27 1.92990 0.00011 -0.00003 -0.00107 -0.00109 1.92881 A28 1.89594 0.00008 0.00018 0.00070 0.00087 1.89682 A29 1.92978 -0.00012 -0.00040 -0.00089 -0.00129 1.92849 A30 1.90993 -0.00009 0.00006 0.00091 0.00097 1.91090 A31 1.91168 0.00006 0.00007 0.00020 0.00028 1.91195 A32 1.88592 -0.00005 0.00012 0.00019 0.00032 1.88624 A33 1.89895 -0.00074 -0.00038 -0.00437 -0.00473 1.89422 A34 1.92398 -0.00006 -0.00046 -0.00078 -0.00122 1.92276 A35 1.90985 -0.00000 -0.00102 -0.00416 -0.00517 1.90468 A36 1.93865 0.00100 0.00181 0.00800 0.00980 1.94845 A37 1.90524 -0.00013 -0.00035 -0.00124 -0.00162 1.90362 A38 1.88696 -0.00006 0.00032 0.00243 0.00272 1.88968 A39 1.96745 0.00022 0.00120 0.00026 0.00141 1.96886 A40 2.17154 -0.00002 -0.00123 0.00013 -0.00115 2.17039 A41 2.14379 -0.00020 0.00036 -0.00034 -0.00002 2.14377 A42 1.92925 -0.00014 -0.00028 -0.00175 -0.00205 1.92720 A43 1.90845 -0.00015 -0.00159 -0.00153 -0.00314 1.90531 A44 1.87169 -0.00011 -0.00086 -0.00315 -0.00403 1.86766 A45 1.85690 -0.00008 0.00038 0.00072 0.00110 1.85800 D1 3.05015 -0.00025 0.00048 -0.01023 -0.00980 3.04035 D2 0.91898 -0.00043 -0.00202 -0.01043 -0.01248 0.90650 D3 -1.11507 -0.00042 -0.00242 -0.01014 -0.01261 -1.12768 D4 -1.07488 0.00057 0.00380 0.00226 0.00611 -1.06877 D5 3.07714 0.00039 0.00131 0.00207 0.00342 3.08056 D6 1.04309 0.00040 0.00090 0.00235 0.00330 1.04639 D7 1.00657 0.00012 -0.00231 -0.00200 -0.00431 1.00226 D8 -1.12460 -0.00006 -0.00480 -0.00219 -0.00699 -1.13160 D9 3.12453 -0.00005 -0.00521 -0.00191 -0.00712 3.11741 D10 -1.25100 -0.00032 0.02543 0.04460 0.07010 -1.18090 D11 1.86019 0.00000 0.03252 0.05338 0.08599 1.94617 D12 2.89145 -0.00040 0.02109 0.03317 0.05424 2.94569 D13 -0.28055 -0.00007 0.02818 0.04195 0.07013 -0.21042 D14 0.79191 -0.00008 0.02847 0.04271 0.07111 0.86302 D15 -2.38009 0.00025 0.03557 0.05149 0.08700 -2.29310 D16 2.95597 -0.00052 -0.00555 -0.00143 -0.00693 2.94904 D17 -1.34217 -0.00036 -0.00783 0.00315 -0.00463 -1.34681 D18 -1.21049 0.00065 0.00262 0.01576 0.01834 -1.19215 D19 0.77455 0.00081 0.00034 0.02034 0.02064 0.79519 D20 0.88225 -0.00014 -0.00222 0.00164 -0.00060 0.88165 D21 2.86729 0.00001 -0.00450 0.00622 0.00170 2.86899 D22 3.09746 0.00001 0.00095 0.00639 0.00733 3.10480 D23 -1.08650 -0.00004 0.00090 0.00633 0.00723 -1.07927 D24 0.98882 -0.00006 0.00089 0.00689 0.00778 0.99660 D25 -1.06546 0.00005 0.00244 0.00630 0.00875 -1.05672 D26 1.03376 0.00001 0.00240 0.00624 0.00864 1.04240 D27 3.10908 -0.00002 0.00239 0.00680 0.00919 3.11827 D28 0.99099 0.00010 0.00303 0.00571 0.00874 0.99973 D29 3.09022 0.00005 0.00298 0.00565 0.00863 3.09885 D30 -1.11765 0.00003 0.00297 0.00621 0.00918 -1.10846 D31 3.08202 0.00049 0.00820 0.01683 0.02501 3.10703 D32 -0.02978 0.00014 0.00122 0.00813 0.00937 -0.02041 D33 -3.10936 0.00009 -0.00132 0.02135 0.02002 -3.08933 D34 1.06993 -0.00001 -0.00078 0.02003 0.01925 1.08918 D35 -1.00434 0.00011 -0.00121 0.02083 0.01962 -0.98472 D36 2.75521 -0.00010 0.00305 -0.01031 -0.00726 2.74796 D37 0.65905 -0.00011 0.00289 -0.01122 -0.00834 0.65072 D38 -1.40767 -0.00003 0.00287 -0.01136 -0.00850 -1.41616 D39 3.09725 0.00044 0.00710 0.00705 0.01414 3.11140 D40 0.96741 -0.00028 0.00537 0.00047 0.00584 0.97325 D41 -1.10562 -0.00016 0.00589 0.00051 0.00641 -1.09921 D42 -1.09817 0.00055 0.00734 0.00783 0.01516 -1.08301 D43 3.05517 -0.00017 0.00561 0.00125 0.00686 3.06203 D44 0.98214 -0.00005 0.00613 0.00129 0.00743 0.98956 D45 0.96629 0.00047 0.00756 0.00873 0.01629 0.98257 D46 -1.16356 -0.00024 0.00584 0.00215 0.00798 -1.15557 D47 3.04660 -0.00013 0.00636 0.00219 0.00855 3.05515 D48 2.02914 -0.00059 -0.02942 -0.06315 -0.09256 1.93658 D49 -1.14224 -0.00031 -0.01983 -0.06172 -0.08155 -1.22379 D50 -2.13313 -0.00052 -0.02905 -0.06193 -0.09100 -2.22413 D51 0.97867 -0.00025 -0.01947 -0.06050 -0.07999 0.89869 D52 -0.05405 -0.00007 -0.02782 -0.05481 -0.08261 -0.13667 D53 3.05775 0.00020 -0.01823 -0.05338 -0.07160 2.98615 D54 -3.01755 -0.00024 0.00104 0.00270 0.00374 -3.01382 D55 1.20898 0.00007 0.00324 0.00853 0.01176 1.22073 D56 1.15943 0.00008 0.00057 0.00346 0.00405 1.16348 D57 -0.89723 0.00039 0.00277 0.00929 0.01207 -0.88515 D58 -0.93058 -0.00031 -0.00028 -0.00133 -0.00161 -0.93219 D59 -2.98724 -0.00001 0.00192 0.00450 0.00641 -2.98083 D60 3.10753 0.00059 0.00595 0.01071 0.01667 3.12420 D61 -0.00482 0.00032 -0.00341 0.00930 0.00587 0.00105 Item Value Threshold Converged? Maximum Force 0.001458 0.002500 YES RMS Force 0.000412 0.001667 YES Maximum Displacement 0.190586 0.010000 NO RMS Displacement 0.042418 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549601 0.000000 3 C 1.530284 2.512338 0.000000 4 N 1.458869 2.477095 2.485934 0.000000 5 C 2.551055 1.529872 3.882666 2.995003 0.000000 6 O 2.396839 2.974895 1.353077 3.669646 4.333251 7 O 2.436345 3.418056 1.212218 2.816019 4.782827 8 S 4.178875 2.757365 5.262263 4.666467 1.839441 9 C 5.326127 4.178761 6.644173 5.519715 2.781305 10 C 6.664599 5.406166 7.907163 6.792873 4.145224 11 C 7.741382 6.630105 9.090224 7.740695 5.228653 12 N 7.226424 5.817292 8.312265 7.599880 4.759751 13 O 8.299515 7.273368 9.667687 8.074737 5.897881 14 O 8.292945 7.224184 9.659087 8.394806 5.783984 15 H 1.097033 2.158619 2.134844 2.084022 2.749507 16 H 2.169718 1.094725 2.671658 3.410248 2.167891 17 H 2.167110 1.098381 2.770164 2.715528 2.162629 18 H 2.038428 3.356916 2.756664 1.019101 3.848724 19 H 2.027229 2.801559 2.573214 1.020665 3.524039 20 H 2.808785 2.165515 4.170651 3.392244 1.097006 21 H 2.764988 2.159036 4.202100 2.631209 1.093285 22 H 3.227659 3.812744 1.880429 4.357105 5.238788 23 H 5.110669 4.195143 6.531318 5.031568 2.721430 24 H 5.627324 4.572758 6.955746 5.960189 3.158283 25 H 6.692460 5.437207 7.883446 6.674632 4.307262 26 H 8.106426 6.674181 9.156428 8.424049 5.668409 27 H 7.552486 6.190934 8.660584 8.019073 5.077670 28 H 9.053802 8.088572 10.461719 8.801936 6.662828 6 7 8 9 10 6 O 0.000000 7 O 2.252732 0.000000 8 S 5.517663 6.115023 0.000000 9 C 6.985113 7.506553 1.837023 0.000000 10 C 8.255964 8.693594 2.775698 1.534403 0.000000 11 C 9.472157 9.892102 4.142773 2.488450 1.531207 12 N 8.460096 9.151082 3.063305 2.458352 1.463244 13 O 10.204759 10.353109 4.951562 3.382818 2.405183 14 O 9.927260 10.549943 4.772687 3.071978 2.431587 15 H 2.568646 3.159937 4.467909 5.405045 6.854758 16 H 2.602037 3.707225 2.945708 4.520031 5.706723 17 H 3.408804 3.351467 2.907599 4.458122 5.464393 18 H 3.917776 2.927760 5.597905 6.338122 7.659469 19 H 3.885374 2.510576 4.970769 5.961898 7.096225 20 H 4.428328 5.203076 2.435088 2.955268 4.458811 21 H 4.924448 4.920420 2.440197 2.905115 4.194910 22 H 0.975002 2.289317 6.338346 7.877480 9.099317 23 H 7.052497 7.314135 2.421899 1.096013 2.162782 24 H 7.147473 7.925855 2.446445 1.095824 2.163416 25 H 8.360589 8.542529 2.974068 2.155938 1.092937 26 H 9.329403 9.939547 3.937528 3.349953 2.053660 27 H 8.697800 9.586848 3.507186 2.732326 2.039754 28 H 10.989275 11.169116 5.797588 4.122147 3.233540 11 12 13 14 15 11 C 0.000000 12 N 2.477502 0.000000 13 O 1.353912 3.494038 0.000000 14 O 1.213097 2.957785 2.255108 0.000000 15 H 7.809400 7.414122 8.458344 8.213988 0.000000 16 H 6.985566 5.859502 7.778418 7.475372 2.508334 17 H 6.784584 5.858648 7.301913 7.524004 3.060050 18 H 8.514034 8.509135 8.824909 9.112011 2.309239 19 H 8.125857 7.877448 8.368553 8.886622 2.913669 20 H 5.348743 5.037854 6.145640 5.686468 2.556767 21 H 5.125784 5.093861 5.566595 5.790416 3.055998 22 H 10.358442 9.251095 11.075158 10.839521 3.477782 23 H 2.732285 3.400734 3.267389 3.408630 5.196169 24 H 2.685402 2.755901 3.806573 2.809392 5.497553 25 H 2.152352 2.082868 2.427631 3.276213 7.042007 26 H 2.745829 1.018213 3.514891 3.261273 8.355981 27 H 2.607593 1.019700 3.833452 2.639295 7.600147 28 H 1.879908 4.208573 0.975913 2.289539 9.138214 16 17 18 19 20 16 H 0.000000 17 H 1.765307 0.000000 18 H 4.179011 3.682635 0.000000 19 H 3.733766 2.632709 1.617239 0.000000 20 H 2.503024 3.071447 4.046310 4.137794 0.000000 21 H 3.068169 2.513880 3.466134 3.129065 1.774986 22 H 3.419426 4.065862 4.526896 4.412504 5.390805 23 H 4.767215 4.467542 5.784802 5.492255 2.924106 24 H 4.759662 5.061359 6.692301 6.538753 2.941689 25 H 5.855652 5.287626 7.577988 6.831537 4.849543 26 H 6.730300 6.605580 9.353750 8.628856 6.016503 27 H 6.133744 6.390252 8.879351 8.401441 5.142840 28 H 8.588941 8.180613 9.497692 9.146933 6.804200 21 22 23 24 25 21 H 0.000000 22 H 5.801950 0.000000 23 H 2.435097 7.959607 0.000000 24 H 3.447030 8.071733 1.774060 0.000000 25 H 4.195459 9.156898 2.462038 3.059632 0.000000 26 H 5.934469 10.087564 4.180641 3.706582 2.340430 27 H 5.500983 9.515660 3.724954 2.609178 2.925874 28 H 6.313790 11.881009 3.966166 4.359233 3.387202 26 27 28 26 H 0.000000 27 H 1.638287 0.000000 28 H 4.182091 4.375140 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.295034 0.554354 0.415810 2 6 0 2.132382 -0.326569 -0.107142 3 6 0 4.629442 -0.077860 0.014024 4 7 0 3.160822 1.926475 -0.061233 5 6 0 0.772614 0.174604 0.383129 6 8 0 4.856618 -1.248339 0.653702 7 8 0 5.403424 0.388918 -0.793776 8 16 0 -0.560854 -0.876317 -0.324664 9 6 0 -2.004742 0.027893 0.362539 10 6 0 -3.260779 -0.249722 -0.473939 11 6 0 -4.441903 0.488718 0.161867 12 7 0 -3.505127 -1.690181 -0.554281 13 8 0 -4.885899 1.519187 -0.595812 14 8 0 -4.950485 0.183590 1.220095 15 1 0 3.249572 0.562432 1.511871 16 1 0 2.294308 -1.360279 0.214800 17 1 0 2.153980 -0.321075 -1.205296 18 1 0 3.820845 2.523705 0.435006 19 1 0 3.459454 1.958939 -1.036693 20 1 0 0.729860 0.130009 1.478394 21 1 0 0.631517 1.214545 0.076721 22 1 0 5.704459 -1.590964 0.315465 23 1 0 -1.785786 1.101714 0.348038 24 1 0 -2.183706 -0.268568 1.402209 25 1 0 -3.106904 0.128780 -1.487630 26 1 0 -4.263518 -1.886133 -1.204822 27 1 0 -3.800913 -2.031080 0.360096 28 1 0 -5.640925 1.909633 -0.116340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7093380 0.1661477 0.1586534 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 987.9711048880 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.76986178 A.U. after 12 cycles Convg = 0.7744D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001165791 RMS 0.000294530 Step number 30 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.63D+00 RLast= 2.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00029 0.00166 0.00274 0.00287 0.00347 Eigenvalues --- 0.00584 0.00597 0.00744 0.00848 0.02693 Eigenvalues --- 0.03319 0.03664 0.03757 0.04163 0.04412 Eigenvalues --- 0.04632 0.04739 0.04873 0.04933 0.05009 Eigenvalues --- 0.05278 0.05403 0.05754 0.05865 0.05925 Eigenvalues --- 0.06096 0.06527 0.08129 0.10980 0.11183 Eigenvalues --- 0.12044 0.13674 0.13960 0.15391 0.15970 Eigenvalues --- 0.16017 0.16043 0.16307 0.16629 0.17207 Eigenvalues --- 0.18456 0.19196 0.20021 0.21181 0.22094 Eigenvalues --- 0.23170 0.23537 0.24939 0.25214 0.25635 Eigenvalues --- 0.26322 0.26869 0.28144 0.28378 0.28700 Eigenvalues --- 0.31351 0.33134 0.34227 0.34355 0.34416 Eigenvalues --- 0.34480 0.34509 0.34549 0.34586 0.35056 Eigenvalues --- 0.35814 0.37492 0.38195 0.43995 0.44025 Eigenvalues --- 0.44152 0.44271 0.48653 0.76828 0.91420 Eigenvalues --- 0.94243 1.01790 1.463911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.331 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.03664 -0.83925 -0.32692 0.12435 0.00518 Cosine: 0.912 > 0.500 Length: 1.234 GDIIS step was calculated using 5 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.08631228 RMS(Int)= 0.00472690 Iteration 2 RMS(Cart)= 0.00670439 RMS(Int)= 0.00010100 Iteration 3 RMS(Cart)= 0.00004296 RMS(Int)= 0.00009776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009776 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92832 -0.00097 -0.00173 -0.00565 -0.00738 2.92094 R2 2.89182 0.00057 0.00403 0.00119 0.00522 2.89703 R3 2.75686 -0.00008 0.00092 -0.00254 -0.00163 2.75524 R4 2.07309 0.00017 0.00239 0.00097 0.00336 2.07646 R5 2.89104 -0.00007 -0.00067 -0.00001 -0.00068 2.89035 R6 2.06873 0.00016 -0.00229 0.00090 -0.00139 2.06734 R7 2.07564 0.00000 0.00055 -0.00014 0.00041 2.07604 R8 2.55694 0.00117 0.00114 0.00002 0.00116 2.55811 R9 2.29076 -0.00040 -0.00087 -0.00045 -0.00132 2.28945 R10 1.92582 -0.00010 0.00005 -0.00054 -0.00049 1.92533 R11 1.92878 -0.00013 -0.00042 -0.00064 -0.00106 1.92772 R12 3.47604 0.00030 -0.00033 0.00067 0.00034 3.47638 R13 2.07304 0.00003 0.00025 -0.00002 0.00023 2.07328 R14 2.06601 0.00009 0.00007 -0.00022 -0.00015 2.06586 R15 1.84249 0.00110 -0.00141 -0.00029 -0.00169 1.84079 R16 3.47147 0.00040 -0.00051 0.00052 0.00001 3.47149 R17 2.89960 0.00060 0.00226 0.00408 0.00634 2.90594 R18 2.07116 -0.00005 -0.00048 -0.00014 -0.00062 2.07054 R19 2.07081 0.00010 0.00061 0.00040 0.00101 2.07181 R20 2.89356 0.00037 0.00143 0.00135 0.00279 2.89635 R21 2.76513 -0.00079 -0.00308 -0.00537 -0.00845 2.75668 R22 2.06535 0.00013 0.00102 0.00039 0.00141 2.06676 R23 2.55852 -0.00010 -0.00216 -0.00243 -0.00459 2.55393 R24 2.29242 -0.00036 -0.00018 -0.00030 -0.00048 2.29194 R25 1.92414 0.00005 0.00007 0.00042 0.00049 1.92464 R26 1.92695 0.00011 0.00033 0.00061 0.00094 1.92789 R27 1.84421 0.00104 -0.00083 -0.00040 -0.00122 1.84298 A1 1.90793 0.00028 0.02186 0.00848 0.03026 1.93819 A2 1.93403 -0.00033 0.00173 0.00100 0.00235 1.93639 A3 1.88627 0.00011 -0.00202 0.00158 -0.00016 1.88611 A4 1.96377 0.00028 0.00228 -0.00157 0.00014 1.96391 A5 1.87706 -0.00041 -0.01304 -0.01050 -0.02359 1.85348 A6 1.89227 0.00006 -0.01151 0.00067 -0.01097 1.88130 A7 1.95249 -0.00020 -0.00117 -0.00022 -0.00140 1.95108 A8 1.90347 0.00002 0.00037 -0.00070 -0.00033 1.90314 A9 1.89632 0.00012 0.00029 0.00209 0.00237 1.89869 A10 1.92469 0.00016 0.00364 -0.00044 0.00320 1.92790 A11 1.91372 -0.00003 -0.00298 0.00013 -0.00285 1.91087 A12 1.87113 -0.00008 -0.00013 -0.00085 -0.00097 1.87016 A13 1.96023 0.00014 -0.00276 0.00112 -0.00178 1.95845 A14 2.18052 -0.00026 0.00642 -0.00298 0.00330 2.18382 A15 2.14235 0.00012 -0.00335 0.00198 -0.00151 2.14083 A16 1.90962 -0.00008 0.00112 -0.00149 -0.00039 1.90924 A17 1.89179 -0.00030 0.01232 -0.00093 0.01138 1.90317 A18 1.83096 0.00015 -0.00459 0.00242 -0.00219 1.82877 A19 1.91119 0.00020 -0.00080 -0.00010 -0.00090 1.91029 A20 1.91907 -0.00006 0.00090 0.00032 0.00121 1.92029 A21 1.91400 -0.00004 0.00023 0.00017 0.00040 1.91440 A22 1.90996 -0.00006 -0.00030 0.00163 0.00133 1.91129 A23 1.91989 -0.00001 0.00003 -0.00065 -0.00063 1.91927 A24 1.88963 -0.00003 -0.00004 -0.00138 -0.00141 1.88821 A25 1.86083 -0.00041 0.00049 -0.00136 -0.00087 1.85995 A26 1.71594 0.00060 0.00151 0.00216 0.00367 1.71961 A27 1.92881 0.00027 -0.00121 0.00032 -0.00088 1.92793 A28 1.89682 -0.00001 0.00112 -0.00051 0.00062 1.89744 A29 1.92849 -0.00010 -0.00167 -0.00037 -0.00205 1.92645 A30 1.91090 -0.00013 0.00110 -0.00011 0.00099 1.91189 A31 1.91195 -0.00003 0.00034 0.00028 0.00062 1.91258 A32 1.88624 -0.00001 0.00038 0.00038 0.00076 1.88700 A33 1.89422 -0.00065 -0.00503 -0.00759 -0.01267 1.88155 A34 1.92276 0.00021 -0.00134 0.00134 0.00010 1.92286 A35 1.90468 -0.00002 -0.00617 -0.00433 -0.01059 1.89409 A36 1.94845 0.00049 0.01168 0.00713 0.01880 1.96725 A37 1.90362 -0.00002 -0.00236 -0.00243 -0.00509 1.89853 A38 1.88968 -0.00002 0.00291 0.00564 0.00850 1.89819 A39 1.96886 -0.00011 0.00199 -0.00086 0.00090 1.96976 A40 2.17039 -0.00002 -0.00163 -0.00060 -0.00245 2.16794 A41 2.14377 0.00013 0.00009 0.00174 0.00162 2.14539 A42 1.92720 -0.00010 -0.00228 -0.00126 -0.00358 1.92362 A43 1.90531 -0.00008 -0.00398 -0.00142 -0.00543 1.89988 A44 1.86766 -0.00009 -0.00472 -0.00383 -0.00863 1.85903 A45 1.85800 -0.00018 0.00135 0.00109 0.00244 1.86043 D1 3.04035 -0.00011 -0.01077 0.00556 -0.00530 3.03505 D2 0.90650 -0.00020 -0.01485 0.00675 -0.00819 0.89831 D3 -1.12768 -0.00019 -0.01506 0.00699 -0.00816 -1.13584 D4 -1.06877 0.00022 0.00822 0.01021 0.01857 -1.05020 D5 3.08056 0.00013 0.00414 0.01140 0.01568 3.09624 D6 1.04639 0.00014 0.00393 0.01164 0.01570 1.06209 D7 1.00226 0.00017 -0.00604 0.01258 0.00649 1.00875 D8 -1.13160 0.00008 -0.01012 0.01377 0.00360 -1.12800 D9 3.11741 0.00009 -0.01033 0.01400 0.00362 3.12104 D10 -1.18090 -0.00021 0.07371 0.03162 0.10554 -1.07536 D11 1.94617 -0.00017 0.09318 0.04063 0.13407 2.08025 D12 2.94569 -0.00018 0.05439 0.02524 0.07959 3.02528 D13 -0.21042 -0.00015 0.07387 0.03425 0.10812 -0.10230 D14 0.86302 -0.00015 0.07599 0.03220 0.10795 0.97097 D15 -2.29310 -0.00012 0.09546 0.04121 0.13649 -2.15661 D16 2.94904 0.00002 -0.01008 0.01926 0.00929 2.95833 D17 -1.34681 -0.00001 -0.00838 0.02086 0.01259 -1.33422 D18 -1.19215 0.00034 0.02103 0.02989 0.05082 -1.14133 D19 0.79519 0.00031 0.02273 0.03148 0.05412 0.84931 D20 0.88165 0.00004 -0.00151 0.01634 0.01481 0.89646 D21 2.86899 0.00001 0.00019 0.01793 0.01811 2.88710 D22 3.10480 0.00003 0.00908 0.01485 0.02392 3.12872 D23 -1.07927 0.00004 0.00876 0.01699 0.02576 -1.05351 D24 0.99660 -0.00005 0.00940 0.01560 0.02501 1.02161 D25 -1.05672 0.00004 0.01128 0.01350 0.02479 -1.03193 D26 1.04240 0.00005 0.01097 0.01565 0.02662 1.06902 D27 3.11827 -0.00005 0.01161 0.01426 0.02587 -3.13904 D28 0.99973 0.00002 0.01151 0.01228 0.02378 1.02351 D29 3.09885 0.00004 0.01120 0.01442 0.02562 3.12447 D30 -1.10846 -0.00006 0.01184 0.01303 0.02487 -1.08360 D31 3.10703 0.00014 0.02927 0.01627 0.04547 -3.13069 D32 -0.02041 0.00011 0.01008 0.00754 0.01770 -0.00271 D33 -3.08933 0.00001 0.02042 0.00720 0.02763 -3.06171 D34 1.08918 -0.00001 0.02000 0.00587 0.02587 1.11504 D35 -0.98472 0.00007 0.02021 0.00695 0.02716 -0.95756 D36 2.74796 -0.00009 -0.00521 -0.01273 -0.01794 2.73001 D37 0.65072 -0.00008 -0.00654 -0.01247 -0.01901 0.63171 D38 -1.41616 -0.00000 -0.00670 -0.01240 -0.01911 -1.43527 D39 3.11140 0.00028 0.01905 0.01677 0.03578 -3.13601 D40 0.97325 -0.00004 0.00866 0.01202 0.02069 0.99394 D41 -1.09921 -0.00013 0.00968 0.00698 0.01669 -1.08252 D42 -1.08301 0.00035 0.02038 0.01628 0.03661 -1.04640 D43 3.06203 0.00003 0.00999 0.01153 0.02153 3.08356 D44 0.98956 -0.00006 0.01101 0.00648 0.01753 1.00709 D45 0.98257 0.00024 0.02170 0.01684 0.03850 1.02107 D46 -1.15557 -0.00008 0.01132 0.01209 0.02341 -1.13216 D47 3.05515 -0.00017 0.01233 0.00704 0.01942 3.07456 D48 1.93658 -0.00069 -0.10408 -0.10724 -0.21125 1.72533 D49 -1.22379 -0.00032 -0.08713 -0.09085 -0.17794 -1.40173 D50 -2.22413 -0.00056 -0.10163 -0.10612 -0.20777 -2.43190 D51 0.89869 -0.00019 -0.08468 -0.08973 -0.17446 0.72423 D52 -0.13667 -0.00029 -0.09235 -0.09626 -0.18863 -0.32529 D53 2.98615 0.00009 -0.07541 -0.07986 -0.15531 2.83083 D54 -3.01382 -0.00026 0.00443 0.00567 0.01014 -3.00367 D55 1.22073 -0.00004 0.01394 0.01192 0.02586 1.24659 D56 1.16348 0.00010 0.00391 0.00963 0.01361 1.17710 D57 -0.88515 0.00032 0.01343 0.01588 0.02933 -0.85582 D58 -0.93219 -0.00017 -0.00208 0.00461 0.00248 -0.92971 D59 -2.98083 0.00005 0.00743 0.01086 0.01820 -2.96263 D60 3.12420 0.00058 0.02147 0.02583 0.04734 -3.11164 D61 0.00105 0.00022 0.00487 0.00975 0.01458 0.01563 Item Value Threshold Converged? Maximum Force 0.001166 0.002500 YES RMS Force 0.000295 0.001667 YES Maximum Displacement 0.466754 0.010000 NO RMS Displacement 0.086841 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545695 0.000000 3 C 1.533045 2.538042 0.000000 4 N 1.458009 2.475139 2.487662 0.000000 5 C 2.546304 1.529510 3.899017 2.981416 0.000000 6 O 2.398265 2.948277 1.353693 3.676198 4.318629 7 O 2.440328 3.494980 1.211522 2.813694 4.835319 8 S 4.174166 2.756368 5.287714 4.668371 1.839619 9 C 5.325953 4.180349 6.666526 5.506896 2.785856 10 C 6.658920 5.399742 7.924884 6.780382 4.147104 11 C 7.718369 6.611262 9.089248 7.691386 5.215397 12 N 7.235054 5.830769 8.354113 7.604685 4.772438 13 O 8.086221 7.092198 9.482637 7.818551 5.717091 14 O 8.387906 7.308870 9.771731 8.458695 5.876358 15 H 1.098813 2.156382 2.120697 2.076577 2.747741 16 H 2.165498 1.093988 2.700297 3.407631 2.169337 17 H 2.165602 1.098596 2.806763 2.723286 2.160384 18 H 2.037212 3.354513 2.734384 1.018840 3.841097 19 H 2.033961 2.802299 2.605141 1.020104 3.502496 20 H 2.793633 2.166174 4.172965 3.354004 1.097130 21 H 2.772294 2.158951 4.220540 2.627863 1.093206 22 H 3.228719 3.820839 1.879727 4.360133 5.247273 23 H 5.104866 4.187726 6.540927 5.009827 2.719873 24 H 5.640702 4.591267 6.992498 5.950717 3.173100 25 H 6.659599 5.398330 7.869478 6.646655 4.286271 26 H 8.104096 6.674341 9.185951 8.421247 5.672659 27 H 7.592591 6.241070 8.739363 8.040641 5.116237 28 H 8.837139 7.910342 10.271836 8.531934 6.485535 6 7 8 9 10 6 O 0.000000 7 O 2.251754 0.000000 8 S 5.477818 6.212493 0.000000 9 C 6.972365 7.574332 1.837031 0.000000 10 C 8.225108 8.771967 2.777496 1.537757 0.000000 11 C 9.447277 9.931032 4.138839 2.480960 1.532682 12 N 8.441152 9.268322 3.076527 2.457601 1.458773 13 O 10.009531 10.204666 4.853523 3.262826 2.405195 14 O 10.024479 10.690144 4.830286 3.140663 2.431165 15 H 2.592191 3.112202 4.457088 5.411816 6.858475 16 H 2.569370 3.788230 2.933936 4.525527 5.701608 17 H 3.367335 3.478142 2.916279 4.451641 5.446883 18 H 3.932239 2.851175 5.601186 6.333941 7.656266 19 H 3.901865 2.576642 4.970426 5.930643 7.061205 20 H 4.430354 5.213735 2.436377 2.976322 4.480619 21 H 4.919616 4.967357 2.439819 2.895556 4.182137 22 H 0.974106 2.286897 6.342239 7.893494 9.104415 23 H 7.038198 7.356749 2.422161 1.095682 2.166208 24 H 7.165120 7.993107 2.445252 1.096357 2.167219 25 H 8.285611 8.600706 2.958201 2.151616 1.093683 26 H 9.291696 10.051597 3.942837 3.348134 2.047460 27 H 8.733011 9.728298 3.544733 2.739405 2.032423 28 H 10.801005 11.004223 5.706540 4.012857 3.234115 11 12 13 14 15 11 C 0.000000 12 N 2.490756 0.000000 13 O 1.351484 3.574008 0.000000 14 O 1.212845 2.917513 2.253711 0.000000 15 H 7.804181 7.421495 8.257398 8.337022 0.000000 16 H 6.982078 5.872604 7.630021 7.574093 2.503539 17 H 6.746547 5.872533 7.113998 7.575318 3.060114 18 H 8.475692 8.517621 8.569088 9.194117 2.303932 19 H 8.044948 7.873100 8.084286 8.911262 2.915417 20 H 5.363594 5.062672 5.980794 5.823689 2.541703 21 H 5.083669 5.092228 5.333745 5.856590 3.074813 22 H 10.361346 9.278768 10.908908 10.958448 3.476053 23 H 2.705105 3.399899 3.066596 3.479064 5.203716 24 H 2.693826 2.745947 3.700130 2.915892 5.516515 25 H 2.150450 2.085727 2.446666 3.262459 7.021861 26 H 2.765472 1.018474 3.667900 3.186300 8.355450 27 H 2.609048 1.020197 3.888054 2.588322 7.638093 28 H 1.878973 4.286256 0.975265 2.290765 8.934692 16 17 18 19 20 16 H 0.000000 17 H 1.764256 0.000000 18 H 4.174431 3.686890 0.000000 19 H 3.740867 2.641568 1.615224 0.000000 20 H 2.515930 3.070888 4.012794 4.098691 0.000000 21 H 3.069100 2.502139 3.475277 3.099245 1.774116 22 H 3.432367 4.074579 4.517242 4.440704 5.401284 23 H 4.765174 4.446755 5.775879 5.442660 2.938547 24 H 4.788166 5.071999 6.690377 6.515041 2.975446 25 H 5.812179 5.234202 7.561200 6.776085 4.849411 26 H 6.728479 6.602936 9.355756 8.613608 6.036457 27 H 6.195042 6.439609 8.903265 8.415857 5.194884 28 H 8.448369 7.994025 9.224574 8.846747 6.641975 21 22 23 24 25 21 H 0.000000 22 H 5.812536 0.000000 23 H 2.419425 7.965402 0.000000 24 H 3.445584 8.112298 1.774713 0.000000 25 H 4.165857 9.120132 2.463255 3.058513 0.000000 26 H 5.924822 10.098930 4.178776 3.700675 2.340514 27 H 5.515052 9.594943 3.723154 2.607669 2.924481 28 H 6.080266 11.717448 3.776181 4.259956 3.401479 26 27 28 26 H 0.000000 27 H 1.633650 0.000000 28 H 4.331446 4.430608 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.279126 0.530029 0.400960 2 6 0 2.116335 -0.344752 -0.120429 3 6 0 4.635755 -0.065873 0.007659 4 7 0 3.128295 1.912520 -0.036940 5 6 0 0.761349 0.150174 0.387961 6 8 0 4.827870 -1.295874 0.539331 7 8 0 5.464492 0.484131 -0.684061 8 16 0 -0.574216 -0.919905 -0.286869 9 6 0 -2.020522 0.002208 0.370844 10 6 0 -3.271304 -0.284150 -0.476648 11 6 0 -4.434044 0.518088 0.117965 12 7 0 -3.536770 -1.718103 -0.513082 13 8 0 -4.669938 1.671349 -0.546002 14 8 0 -5.072869 0.174598 1.090029 15 1 0 3.246923 0.520331 1.499258 16 1 0 2.284341 -1.381409 0.186046 17 1 0 2.124613 -0.326236 -1.218837 18 1 0 3.800030 2.498745 0.456160 19 1 0 3.394523 1.981444 -1.019276 20 1 0 0.737185 0.118773 1.484376 21 1 0 0.605451 1.185275 0.072743 22 1 0 5.709821 -1.589646 0.248226 23 1 0 -1.796304 1.074335 0.342713 24 1 0 -2.210685 -0.279083 1.413299 25 1 0 -3.087517 0.065524 -1.496498 26 1 0 -4.282652 -1.921195 -1.176182 27 1 0 -3.874474 -2.014267 0.402912 28 1 0 -5.401084 2.117001 -0.079138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6918214 0.1673585 0.1583993 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 988.1567787427 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.77018327 A.U. after 13 cycles Convg = 0.5164D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001887146 RMS 0.000423768 Step number 31 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 5.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00173 0.00271 0.00287 0.00337 Eigenvalues --- 0.00496 0.00587 0.00745 0.00822 0.02874 Eigenvalues --- 0.03424 0.03707 0.03873 0.04181 0.04444 Eigenvalues --- 0.04598 0.04729 0.04857 0.04936 0.04991 Eigenvalues --- 0.05439 0.05535 0.05747 0.05854 0.05943 Eigenvalues --- 0.06317 0.06596 0.08122 0.10977 0.11189 Eigenvalues --- 0.12059 0.13671 0.13960 0.15416 0.16015 Eigenvalues --- 0.16032 0.16075 0.16306 0.16727 0.18200 Eigenvalues --- 0.18533 0.19547 0.20494 0.21651 0.22091 Eigenvalues --- 0.23226 0.23627 0.25012 0.25497 0.25637 Eigenvalues --- 0.26456 0.26930 0.28234 0.28306 0.28629 Eigenvalues --- 0.31415 0.33297 0.34225 0.34354 0.34460 Eigenvalues --- 0.34496 0.34510 0.34546 0.34586 0.35042 Eigenvalues --- 0.35773 0.37545 0.38535 0.44016 0.44026 Eigenvalues --- 0.44151 0.44274 0.48675 0.76852 0.91770 Eigenvalues --- 0.94246 1.01715 1.458181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.316 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.35279 -0.67582 0.04581 0.42926 -0.17209 DIIS coeff's: 0.02005 Cosine: 0.739 > 0.500 Length: 1.624 GDIIS step was calculated using 6 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.05305620 RMS(Int)= 0.00250693 Iteration 2 RMS(Cart)= 0.00347461 RMS(Int)= 0.00006481 Iteration 3 RMS(Cart)= 0.00000999 RMS(Int)= 0.00006445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006445 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92094 -0.00034 -0.00193 -0.00097 -0.00290 2.91804 R2 2.89703 -0.00032 0.00084 0.00272 0.00355 2.90059 R3 2.75524 0.00025 -0.00056 0.00087 0.00031 2.75554 R4 2.07646 -0.00014 0.00025 0.00153 0.00179 2.07824 R5 2.89035 0.00021 -0.00011 0.00076 0.00065 2.89101 R6 2.06734 0.00053 0.00068 -0.00050 0.00019 2.06752 R7 2.07604 -0.00004 0.00006 0.00036 0.00042 2.07646 R8 2.55811 0.00108 -0.00080 0.00343 0.00263 2.56074 R9 2.28945 0.00019 -0.00006 -0.00063 -0.00070 2.28875 R10 1.92533 -0.00004 -0.00016 0.00002 -0.00013 1.92519 R11 1.92772 0.00014 -0.00007 0.00013 0.00006 1.92778 R12 3.47638 0.00028 0.00017 0.00056 0.00072 3.47710 R13 2.07328 -0.00005 0.00004 -0.00007 -0.00003 2.07324 R14 2.06586 0.00003 -0.00017 0.00004 -0.00014 2.06572 R15 1.84079 0.00189 0.00011 0.00096 0.00107 1.84186 R16 3.47149 0.00044 0.00011 0.00087 0.00098 3.47246 R17 2.90594 0.00027 0.00157 0.00347 0.00504 2.91098 R18 2.07054 -0.00002 -0.00002 -0.00045 -0.00047 2.07007 R19 2.07181 -0.00002 0.00017 0.00039 0.00056 2.07237 R20 2.89635 -0.00020 0.00079 0.00112 0.00191 2.89826 R21 2.75668 -0.00037 -0.00219 -0.00466 -0.00685 2.74983 R22 2.06676 -0.00002 0.00020 0.00067 0.00086 2.06762 R23 2.55393 0.00136 -0.00106 0.00144 0.00038 2.55432 R24 2.29194 -0.00009 -0.00010 -0.00073 -0.00083 2.29111 R25 1.92464 -0.00003 0.00014 -0.00006 0.00008 1.92472 R26 1.92789 -0.00004 0.00026 0.00005 0.00031 1.92821 R27 1.84298 0.00147 -0.00004 0.00083 0.00079 1.84378 A1 1.93819 -0.00166 -0.00179 0.00451 0.00274 1.94093 A2 1.93639 0.00058 -0.00008 0.00333 0.00323 1.93962 A3 1.88611 0.00010 -0.00015 -0.00296 -0.00308 1.88303 A4 1.96391 0.00061 0.00331 0.00292 0.00645 1.97036 A5 1.85348 0.00047 -0.00520 -0.00601 -0.01091 1.84257 A6 1.88130 -0.00007 0.00298 -0.00274 0.00035 1.88165 A7 1.95108 0.00018 -0.00013 0.00189 0.00177 1.95285 A8 1.90314 0.00000 -0.00037 -0.00006 -0.00043 1.90271 A9 1.89869 0.00001 0.00104 0.00196 0.00301 1.90170 A10 1.92790 -0.00014 -0.00097 0.00001 -0.00096 1.92694 A11 1.91087 0.00000 0.00068 -0.00176 -0.00108 1.90979 A12 1.87016 -0.00006 -0.00025 -0.00218 -0.00243 1.86772 A13 1.95845 0.00027 0.00222 -0.00242 0.00010 1.95854 A14 2.18382 -0.00073 -0.00374 0.00373 0.00027 2.18409 A15 2.14083 0.00047 0.00071 -0.00132 -0.00033 2.14051 A16 1.90924 -0.00003 0.00003 0.00014 0.00017 1.90941 A17 1.90317 -0.00137 -0.00152 0.00071 -0.00081 1.90237 A18 1.82877 0.00046 0.00126 -0.00318 -0.00192 1.82685 A19 1.91029 0.00014 -0.00030 -0.00044 -0.00075 1.90954 A20 1.92029 -0.00017 0.00040 -0.00134 -0.00093 1.91935 A21 1.91440 0.00006 0.00006 0.00212 0.00218 1.91657 A22 1.91129 -0.00000 0.00055 -0.00042 0.00012 1.91142 A23 1.91927 -0.00000 -0.00014 0.00090 0.00076 1.92003 A24 1.88821 -0.00003 -0.00056 -0.00082 -0.00138 1.88683 A25 1.85995 -0.00033 -0.00021 -0.00126 -0.00147 1.85849 A26 1.71961 0.00039 0.00063 0.00258 0.00321 1.72282 A27 1.92793 0.00028 -0.00003 -0.00001 -0.00004 1.92788 A28 1.89744 0.00003 -0.00019 0.00181 0.00161 1.89905 A29 1.92645 -0.00007 -0.00028 -0.00258 -0.00286 1.92359 A30 1.91189 -0.00017 0.00009 0.00078 0.00087 1.91275 A31 1.91258 -0.00013 0.00009 -0.00104 -0.00095 1.91163 A32 1.88700 0.00006 0.00033 0.00111 0.00144 1.88844 A33 1.88155 -0.00014 -0.00336 -0.00461 -0.00799 1.87355 A34 1.92286 0.00054 0.00048 0.00213 0.00264 1.92549 A35 1.89409 -0.00012 -0.00147 -0.00502 -0.00652 1.88758 A36 1.96725 -0.00050 0.00347 0.00457 0.00803 1.97528 A37 1.89853 0.00026 -0.00146 -0.00070 -0.00222 1.89631 A38 1.89819 -0.00003 0.00208 0.00318 0.00527 1.90346 A39 1.96976 -0.00076 -0.00003 -0.00258 -0.00257 1.96719 A40 2.16794 0.00053 -0.00073 0.00190 0.00121 2.16915 A41 2.14539 0.00023 0.00046 0.00047 0.00097 2.14636 A42 1.92362 -0.00008 -0.00040 -0.00200 -0.00241 1.92122 A43 1.89988 0.00007 -0.00025 -0.00246 -0.00271 1.89717 A44 1.85903 -0.00005 -0.00128 -0.00462 -0.00590 1.85313 A45 1.86043 -0.00041 0.00065 -0.00103 -0.00038 1.86005 D1 3.03505 -0.00016 -0.00013 -0.02286 -0.02297 3.01209 D2 0.89831 -0.00010 0.00143 -0.02409 -0.02263 0.87568 D3 -1.13584 -0.00004 0.00135 -0.02254 -0.02116 -1.15700 D4 -1.05020 -0.00018 0.00328 -0.01315 -0.00994 -1.06014 D5 3.09624 -0.00011 0.00484 -0.01438 -0.00960 3.08664 D6 1.06209 -0.00005 0.00476 -0.01283 -0.00813 1.05396 D7 1.00875 0.00013 0.00680 -0.01637 -0.00953 0.99922 D8 -1.12800 0.00019 0.00836 -0.01760 -0.00920 -1.13720 D9 3.12104 0.00025 0.00828 -0.01605 -0.00772 3.11331 D10 -1.07536 0.00018 0.00977 0.05497 0.06481 -1.01055 D11 2.08025 -0.00032 0.00529 0.05551 0.06077 2.14101 D12 3.02528 0.00024 0.00854 0.04484 0.05338 3.07866 D13 -0.10230 -0.00027 0.00406 0.04539 0.04933 -0.05296 D14 0.97097 -0.00030 0.00585 0.05030 0.05625 1.02721 D15 -2.15661 -0.00081 0.00137 0.05085 0.05220 -2.10441 D16 2.95833 0.00083 0.00918 0.02015 0.02928 2.98761 D17 -1.33422 0.00062 0.00987 0.01683 0.02666 -1.30756 D18 -1.14133 -0.00046 0.00942 0.03090 0.04043 -1.10090 D19 0.84931 -0.00067 0.01011 0.02759 0.03781 0.88712 D20 0.89646 0.00042 0.00752 0.02350 0.03096 0.92742 D21 2.88710 0.00021 0.00821 0.02019 0.02834 2.91544 D22 3.12872 0.00006 0.00461 0.00077 0.00538 3.13410 D23 -1.05351 0.00004 0.00535 -0.00087 0.00448 -1.04903 D24 1.02161 -0.00007 0.00494 -0.00139 0.00355 1.02516 D25 -1.03193 0.00008 0.00339 0.00199 0.00537 -1.02656 D26 1.06902 0.00006 0.00412 0.00035 0.00447 1.07349 D27 -3.13904 -0.00004 0.00371 -0.00016 0.00355 -3.13549 D28 1.02351 -0.00007 0.00291 -0.00174 0.00118 1.02469 D29 3.12447 -0.00009 0.00365 -0.00337 0.00028 3.12474 D30 -1.08360 -0.00020 0.00324 -0.00389 -0.00065 -1.08424 D31 -3.13069 -0.00050 -0.00268 0.00693 0.00441 -3.12627 D32 -0.00271 -0.00002 0.00207 0.00644 0.00835 0.00563 D33 -3.06171 -0.00013 0.00413 0.00154 0.00567 -3.05604 D34 1.11504 -0.00001 0.00348 0.00372 0.00720 1.12224 D35 -0.95756 0.00003 0.00392 0.00443 0.00836 -0.94921 D36 2.73001 -0.00002 -0.00674 0.00648 -0.00026 2.72975 D37 0.63171 0.00001 -0.00671 0.00439 -0.00232 0.62939 D38 -1.43527 -0.00004 -0.00683 0.00346 -0.00337 -1.43864 D39 -3.13601 -0.00021 0.00318 0.00424 0.00741 -3.12860 D40 0.99394 0.00016 0.00080 0.00027 0.00106 0.99500 D41 -1.08252 -0.00005 -0.00114 -0.00182 -0.00294 -1.08546 D42 -1.04640 -0.00011 0.00298 0.00696 0.00993 -1.03647 D43 3.08356 0.00026 0.00060 0.00298 0.00357 3.08713 D44 1.00709 0.00005 -0.00134 0.00090 -0.00042 1.00667 D45 1.02107 -0.00021 0.00349 0.00815 0.01163 1.03271 D46 -1.13216 0.00016 0.00111 0.00418 0.00528 -1.12688 D47 3.07456 -0.00005 -0.00083 0.00210 0.00128 3.07585 D48 1.72533 -0.00055 -0.02887 -0.13102 -0.15988 1.56545 D49 -1.40173 -0.00057 -0.02678 -0.11477 -0.14153 -1.54325 D50 -2.43190 -0.00029 -0.02838 -0.12861 -0.15701 -2.58891 D51 0.72423 -0.00031 -0.02629 -0.11237 -0.13866 0.58557 D52 -0.32529 -0.00046 -0.02451 -0.12215 -0.14667 -0.47196 D53 2.83083 -0.00049 -0.02242 -0.10590 -0.12832 2.70252 D54 -3.00367 -0.00012 0.00189 0.00706 0.00894 -2.99473 D55 1.24659 -0.00006 0.00376 0.01520 0.01895 1.26555 D56 1.17710 0.00001 0.00350 0.00837 0.01188 1.18897 D57 -0.85582 0.00008 0.00537 0.01651 0.02188 -0.83394 D58 -0.92971 0.00003 0.00164 0.00413 0.00577 -0.92394 D59 -2.96263 0.00009 0.00351 0.01227 0.01578 -2.94686 D60 -3.11164 0.00003 0.00854 0.02037 0.02890 -3.08275 D61 0.01563 0.00005 0.00643 0.00438 0.01082 0.02645 Item Value Threshold Converged? Maximum Force 0.001887 0.002500 YES RMS Force 0.000424 0.001667 YES Maximum Displacement 0.324929 0.010000 NO RMS Displacement 0.052923 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544162 0.000000 3 C 1.534924 2.540706 0.000000 4 N 1.458171 2.476737 2.494719 0.000000 5 C 2.546839 1.529854 3.901180 2.991412 0.000000 6 O 2.401065 2.918452 1.355084 3.684791 4.291607 7 O 2.441899 3.518549 1.211154 2.822089 4.857088 8 S 4.173711 2.756243 5.288926 4.678650 1.840002 9 C 5.331348 4.183656 6.672727 5.524139 2.790385 10 C 6.664830 5.402766 7.932855 6.799194 4.153196 11 C 7.717628 6.608399 9.091165 7.701735 5.214019 12 N 7.240062 5.835227 8.359170 7.621212 4.778653 13 O 7.953795 6.979172 9.366507 7.687617 5.593804 14 O 8.471808 7.377286 9.849653 8.555112 5.953406 15 H 1.099758 2.153426 2.114646 2.077679 2.741750 16 H 2.163908 1.094087 2.693163 3.408314 2.169024 17 H 2.166651 1.098818 2.822355 2.724457 2.160060 18 H 2.037419 3.357252 2.724351 1.018769 3.860952 19 H 2.033571 2.791076 2.627986 1.020137 3.496485 20 H 2.791998 2.165784 4.165788 3.362643 1.097113 21 H 2.777064 2.160787 4.232449 2.644030 1.093133 22 H 3.231317 3.802732 1.880355 4.369296 5.228470 23 H 5.113698 4.192680 6.553010 5.031011 2.726118 24 H 5.647551 4.596265 6.995967 5.969330 3.177946 25 H 6.658164 5.393828 7.873922 6.657668 4.285752 26 H 8.103733 6.672878 9.186299 8.432246 5.674711 27 H 7.613435 6.262199 8.758760 8.070144 5.136261 28 H 8.706998 7.801542 10.156135 8.402814 6.368454 6 7 8 9 10 6 O 0.000000 7 O 2.252477 0.000000 8 S 5.431953 6.244613 0.000000 9 C 6.940218 7.606568 1.837548 0.000000 10 C 8.186363 8.812936 2.779990 1.540425 0.000000 11 C 9.410043 9.961612 4.137280 2.476675 1.533693 12 N 8.394725 9.307332 3.081176 2.459141 1.455149 13 O 9.863473 10.120319 4.781484 3.165685 2.404178 14 O 10.063966 10.790275 4.875776 3.200753 2.432473 15 H 2.609337 3.091535 4.450370 5.411461 6.859350 16 H 2.522605 3.799088 2.929978 4.527234 5.701347 17 H 3.337376 3.529668 2.915656 4.451071 5.445275 18 H 3.945830 2.815265 5.619059 6.366336 7.689024 19 H 3.910898 2.625272 4.962548 5.928134 7.058675 20 H 4.406510 5.215057 2.436809 2.985565 4.491479 21 H 4.905569 5.000796 2.440701 2.897064 4.187219 22 H 0.974671 2.286514 6.308238 7.869641 9.075689 23 H 7.017539 7.393286 2.423723 1.095434 2.169004 24 H 7.136088 8.015935 2.443722 1.096653 2.169085 25 H 8.239978 8.643706 2.956909 2.149444 1.094139 26 H 9.237592 10.088903 3.943333 3.348202 2.042651 27 H 8.706988 9.775956 3.562551 2.747993 2.027483 28 H 10.658283 10.917028 5.640525 3.927665 3.233487 11 12 13 14 15 11 C 0.000000 12 N 2.495250 0.000000 13 O 1.351686 3.618170 0.000000 14 O 1.212404 2.887821 2.254103 0.000000 15 H 7.798653 7.421306 8.107513 8.427322 0.000000 16 H 6.979143 5.873947 7.527897 7.639116 2.503306 17 H 6.738521 5.873576 7.014228 7.624204 3.059862 18 H 8.503605 8.545388 8.445708 9.317084 2.315616 19 H 8.034450 7.868748 7.947305 8.976751 2.918525 20 H 5.368517 5.072222 5.847836 5.922954 2.532557 21 H 5.077579 5.096718 5.192397 5.930547 3.071587 22 H 10.332489 9.242302 10.776149 11.001399 3.483986 23 H 2.694951 3.400389 2.918824 3.548077 5.206707 24 H 2.692637 2.745626 3.595932 3.002395 5.517693 25 H 2.150031 2.086734 2.472468 3.247348 7.015786 26 H 2.774559 1.018518 3.765962 3.124713 8.351267 27 H 2.604429 1.020364 3.908581 2.556395 7.654139 28 H 1.879193 4.326313 0.975684 2.291514 8.785878 16 17 18 19 20 16 H 0.000000 17 H 1.762928 0.000000 18 H 4.175365 3.684127 0.000000 19 H 3.729856 2.627344 1.613998 0.000000 20 H 2.516321 3.070288 4.036238 4.094495 0.000000 21 H 3.070017 2.503699 3.503105 3.099172 1.773157 22 H 3.398701 4.061507 4.522421 4.458246 5.379738 23 H 4.768893 4.447368 5.814560 5.444486 2.949828 24 H 4.792429 5.073232 6.726786 6.515192 2.985810 25 H 5.804257 5.225041 7.583706 6.765446 4.853449 26 H 6.723838 6.596613 9.377554 8.602233 6.043485 27 H 6.216194 6.456111 8.945973 8.424580 5.219315 28 H 8.350106 7.898338 9.102895 8.712326 6.513458 21 22 23 24 25 21 H 0.000000 22 H 5.806798 0.000000 23 H 2.422757 7.952648 0.000000 24 H 3.446706 8.088255 1.775679 0.000000 25 H 4.165241 9.086953 2.460647 3.057217 0.000000 26 H 5.925388 10.055363 4.177268 3.701785 2.338125 27 H 5.529194 9.576691 3.727444 2.615989 2.922789 28 H 5.945654 11.586372 3.646146 4.162701 3.421937 26 27 28 26 H 0.000000 27 H 1.630211 0.000000 28 H 4.423232 4.447990 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275699 0.538601 0.386127 2 6 0 2.111830 -0.338303 -0.124642 3 6 0 4.634621 -0.076012 0.023398 4 7 0 3.135956 1.916144 -0.071161 5 6 0 0.757167 0.159955 0.382388 6 8 0 4.780281 -1.327660 0.521809 7 8 0 5.498804 0.474770 -0.622140 8 16 0 -0.577586 -0.922472 -0.275177 9 6 0 -2.028881 0.005460 0.364563 10 6 0 -3.278942 -0.299493 -0.482348 11 6 0 -4.436566 0.521618 0.098940 12 7 0 -3.542639 -1.730474 -0.497086 13 8 0 -4.539897 1.747363 -0.461352 14 8 0 -5.165168 0.139551 0.989493 15 1 0 3.237855 0.543541 1.485222 16 1 0 2.279993 -1.372580 0.190031 17 1 0 2.115570 -0.331909 -1.223435 18 1 0 3.828478 2.499575 0.395648 19 1 0 3.381855 1.964340 -1.060044 20 1 0 0.737510 0.140946 1.479161 21 1 0 0.596493 1.191260 0.057528 22 1 0 5.668328 -1.629335 0.256578 23 1 0 -1.809093 1.077780 0.322164 24 1 0 -2.219920 -0.263937 1.410305 25 1 0 -3.088647 0.039311 -1.505158 26 1 0 -4.280998 -1.943081 -1.165669 27 1 0 -3.899560 -2.006795 0.418008 28 1 0 -5.261436 2.207600 0.007180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6918432 0.1680264 0.1583088 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 988.3862288559 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.77046087 A.U. after 13 cycles Convg = 0.4399D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001356528 RMS 0.000382575 Step number 32 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 3.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00036 0.00101 0.00194 0.00292 0.00304 Eigenvalues --- 0.00423 0.00587 0.00748 0.00799 0.02744 Eigenvalues --- 0.03472 0.03703 0.03842 0.04335 0.04486 Eigenvalues --- 0.04541 0.04763 0.04895 0.04946 0.05034 Eigenvalues --- 0.05423 0.05515 0.05745 0.05920 0.06047 Eigenvalues --- 0.06250 0.06594 0.08147 0.10978 0.11184 Eigenvalues --- 0.12063 0.13655 0.13982 0.15748 0.15983 Eigenvalues --- 0.16022 0.16111 0.16539 0.16802 0.16889 Eigenvalues --- 0.18544 0.19452 0.20085 0.21214 0.22093 Eigenvalues --- 0.23127 0.23560 0.24724 0.25119 0.25646 Eigenvalues --- 0.26405 0.26860 0.27871 0.28308 0.28592 Eigenvalues --- 0.31250 0.33291 0.34229 0.34303 0.34378 Eigenvalues --- 0.34477 0.34519 0.34561 0.34620 0.35009 Eigenvalues --- 0.35927 0.37624 0.38347 0.44000 0.44025 Eigenvalues --- 0.44157 0.44303 0.48735 0.76799 0.91757 Eigenvalues --- 0.94233 1.01837 1.420821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.83291 0.16709 Cosine: 1.000 > 0.500 Length: 0.978 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.10385829 RMS(Int)= 0.02073736 Iteration 2 RMS(Cart)= 0.03559762 RMS(Int)= 0.00097764 Iteration 3 RMS(Cart)= 0.00134119 RMS(Int)= 0.00004210 Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00004209 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91804 -0.00007 0.00043 -0.02442 -0.02399 2.89406 R2 2.90059 -0.00094 -0.00053 0.00140 0.00087 2.90146 R3 2.75554 -0.00055 -0.00005 0.00225 0.00220 2.75775 R4 2.07824 -0.00031 -0.00026 0.00086 0.00060 2.07884 R5 2.89101 0.00010 -0.00010 0.00228 0.00218 2.89319 R6 2.06752 0.00026 -0.00003 0.00668 0.00665 2.07417 R7 2.07646 -0.00010 -0.00006 -0.00206 -0.00213 2.07434 R8 2.56074 0.00019 -0.00039 0.00826 0.00787 2.56861 R9 2.28875 0.00050 0.00010 -0.00252 -0.00242 2.28633 R10 1.92519 0.00008 0.00002 -0.00186 -0.00184 1.92335 R11 1.92778 0.00021 -0.00001 -0.00126 -0.00127 1.92651 R12 3.47710 0.00007 -0.00011 0.00367 0.00356 3.48066 R13 2.07324 -0.00002 0.00000 -0.00117 -0.00116 2.07208 R14 2.06572 0.00015 0.00002 0.00075 0.00078 2.06650 R15 1.84186 0.00134 -0.00016 0.00784 0.00769 1.84955 R16 3.47246 0.00022 -0.00014 0.00528 0.00514 3.47760 R17 2.91098 -0.00013 -0.00075 0.01165 0.01091 2.92189 R18 2.07007 -0.00018 0.00007 -0.00340 -0.00333 2.06674 R19 2.07237 -0.00001 -0.00008 0.00071 0.00063 2.07300 R20 2.89826 -0.00047 -0.00028 0.00288 0.00259 2.90085 R21 2.74983 0.00036 0.00102 -0.02154 -0.02052 2.72931 R22 2.06762 -0.00003 -0.00013 0.00313 0.00300 2.07062 R23 2.55432 0.00136 -0.00006 0.00029 0.00024 2.55455 R24 2.29111 0.00004 0.00012 -0.00231 -0.00219 2.28892 R25 1.92472 -0.00002 -0.00001 0.00019 0.00018 1.92490 R26 1.92821 -0.00008 -0.00005 0.00031 0.00026 1.92847 R27 1.84378 0.00095 -0.00012 0.00442 0.00431 1.84808 A1 1.94093 -0.00075 -0.00041 0.00114 0.00073 1.94166 A2 1.93962 0.00033 -0.00048 0.00047 -0.00002 1.93960 A3 1.88303 0.00003 0.00046 0.01092 0.01138 1.89441 A4 1.97036 -0.00030 -0.00096 -0.00668 -0.00764 1.96272 A5 1.84257 0.00078 0.00162 -0.00285 -0.00127 1.84130 A6 1.88165 -0.00002 -0.00005 -0.00238 -0.00246 1.87919 A7 1.95285 -0.00017 -0.00026 0.00588 0.00559 1.95844 A8 1.90271 0.00016 0.00006 -0.00039 -0.00032 1.90240 A9 1.90170 -0.00006 -0.00045 0.00698 0.00650 1.90820 A10 1.92694 -0.00003 0.00014 -0.00283 -0.00269 1.92425 A11 1.90979 0.00014 0.00016 0.00175 0.00185 1.91164 A12 1.86772 -0.00004 0.00036 -0.01206 -0.01169 1.85603 A13 1.95854 0.00052 -0.00001 0.00858 0.00838 1.96692 A14 2.18409 -0.00089 -0.00004 -0.01122 -0.01145 2.17264 A15 2.14051 0.00037 0.00005 0.00232 0.00218 2.14268 A16 1.90941 -0.00031 -0.00003 -0.00207 -0.00210 1.90730 A17 1.90237 -0.00110 0.00012 -0.01918 -0.01907 1.88330 A18 1.82685 0.00055 0.00028 0.01347 0.01374 1.84059 A19 1.90954 0.00019 0.00011 -0.00023 -0.00013 1.90941 A20 1.91935 -0.00011 0.00014 -0.00449 -0.00435 1.91501 A21 1.91657 -0.00007 -0.00032 0.00773 0.00741 1.92398 A22 1.91142 -0.00001 -0.00002 0.00442 0.00440 1.91582 A23 1.92003 -0.00005 -0.00011 -0.00011 -0.00023 1.91979 A24 1.88683 0.00005 0.00020 -0.00739 -0.00717 1.87966 A25 1.85849 -0.00034 0.00022 -0.00277 -0.00255 1.85594 A26 1.72282 -0.00026 -0.00048 0.01051 0.01003 1.73285 A27 1.92788 0.00006 0.00001 0.00207 0.00207 1.92996 A28 1.89905 0.00010 -0.00024 0.00717 0.00693 1.90598 A29 1.92359 -0.00002 0.00042 -0.00484 -0.00441 1.91918 A30 1.91275 -0.00026 -0.00013 -0.00503 -0.00516 1.90759 A31 1.91163 0.00010 0.00014 -0.00019 -0.00006 1.91157 A32 1.88844 0.00002 -0.00021 0.00081 0.00059 1.88903 A33 1.87355 0.00048 0.00119 -0.01268 -0.01156 1.86200 A34 1.92549 0.00044 -0.00039 0.01656 0.01619 1.94168 A35 1.88758 -0.00017 0.00097 -0.01477 -0.01389 1.87369 A36 1.97528 -0.00089 -0.00119 0.00272 0.00158 1.97687 A37 1.89631 0.00017 0.00033 -0.00072 -0.00053 1.89578 A38 1.90346 -0.00002 -0.00078 0.00751 0.00679 1.91025 A39 1.96719 -0.00089 0.00038 -0.02324 -0.02285 1.94434 A40 2.16915 0.00079 -0.00018 0.02032 0.02014 2.18929 A41 2.14636 0.00011 -0.00014 0.00267 0.00253 2.14889 A42 1.92122 -0.00009 0.00036 -0.00658 -0.00625 1.91497 A43 1.89717 0.00034 0.00040 -0.00008 0.00030 1.89747 A44 1.85313 -0.00006 0.00088 -0.01488 -0.01405 1.83908 A45 1.86005 -0.00024 0.00006 -0.00580 -0.00575 1.85430 D1 3.01209 0.00047 0.00341 -0.00303 0.00037 3.01246 D2 0.87568 0.00051 0.00336 -0.00307 0.00029 0.87596 D3 -1.15700 0.00050 0.00314 0.00767 0.01083 -1.14617 D4 -1.06014 -0.00026 0.00147 -0.01062 -0.00916 -1.06930 D5 3.08664 -0.00022 0.00142 -0.01066 -0.00924 3.07739 D6 1.05396 -0.00023 0.00121 0.00009 0.00130 1.05526 D7 0.99922 -0.00008 0.00141 -0.00659 -0.00518 0.99403 D8 -1.13720 -0.00004 0.00136 -0.00663 -0.00527 -1.14246 D9 3.11331 -0.00005 0.00115 0.00412 0.00528 3.11859 D10 -1.01055 -0.00052 -0.00961 -0.27537 -0.28494 -1.29549 D11 2.14101 -0.00041 -0.00901 -0.24029 -0.24934 1.89167 D12 3.07866 -0.00012 -0.00792 -0.27169 -0.27956 2.79909 D13 -0.05296 -0.00001 -0.00732 -0.23661 -0.24396 -0.29693 D14 1.02721 -0.00041 -0.00834 -0.26347 -0.27178 0.75543 D15 -2.10441 -0.00031 -0.00774 -0.22839 -0.23618 -2.34059 D16 2.98761 0.00060 -0.00434 0.17112 0.16676 -3.12881 D17 -1.30756 0.00049 -0.00395 0.17568 0.17173 -1.13583 D18 -1.10090 -0.00038 -0.00600 0.16781 0.16180 -0.93910 D19 0.88712 -0.00049 -0.00561 0.17237 0.16677 1.05389 D20 0.92742 0.00039 -0.00459 0.15904 0.15445 1.08187 D21 2.91544 0.00028 -0.00420 0.16361 0.15942 3.07485 D22 3.13410 -0.00009 -0.00080 0.02994 0.02915 -3.11994 D23 -1.04903 -0.00005 -0.00066 0.03245 0.03179 -1.01724 D24 1.02516 -0.00011 -0.00053 0.02538 0.02485 1.05002 D25 -1.02656 -0.00003 -0.00080 0.03147 0.03067 -0.99589 D26 1.07349 0.00001 -0.00066 0.03398 0.03332 1.10681 D27 -3.13549 -0.00004 -0.00053 0.02692 0.02638 -3.10912 D28 1.02469 -0.00000 -0.00017 0.01614 0.01597 1.04066 D29 3.12474 0.00004 -0.00004 0.01865 0.01861 -3.13983 D30 -1.08424 -0.00002 0.00010 0.01158 0.01167 -1.07257 D31 -3.12627 -0.00018 -0.00065 0.04933 0.04880 -3.07748 D32 0.00563 -0.00029 -0.00124 0.01517 0.01381 0.01944 D33 -3.05604 -0.00003 -0.00084 -0.01062 -0.01146 -3.06750 D34 1.12224 -0.00001 -0.00107 -0.00770 -0.00876 1.11348 D35 -0.94921 -0.00003 -0.00124 -0.00129 -0.00253 -0.95173 D36 2.72975 -0.00015 0.00004 -0.02124 -0.02119 2.70856 D37 0.62939 0.00007 0.00034 -0.02084 -0.02051 0.60888 D38 -1.43864 -0.00000 0.00050 -0.02331 -0.02281 -1.46145 D39 -3.12860 -0.00025 -0.00110 0.01806 0.01690 -3.11170 D40 0.99500 0.00025 -0.00016 0.01267 0.01251 1.00751 D41 -1.08546 0.00012 0.00044 0.00287 0.00338 -1.08208 D42 -1.03647 -0.00025 -0.00147 0.02502 0.02348 -1.01299 D43 3.08713 0.00025 -0.00053 0.01964 0.01909 3.10622 D44 1.00667 0.00011 0.00006 0.00983 0.00996 1.01663 D45 1.03271 -0.00032 -0.00173 0.02289 0.02110 1.05381 D46 -1.12688 0.00018 -0.00078 0.01750 0.01671 -1.11017 D47 3.07585 0.00004 -0.00019 0.00770 0.00758 3.08343 D48 1.56545 -0.00031 0.02372 -0.29810 -0.27439 1.29106 D49 -1.54325 -0.00064 0.02099 -0.28976 -0.26876 -1.81201 D50 -2.58891 0.00002 0.02329 -0.28438 -0.26111 -2.85002 D51 0.58557 -0.00031 0.02057 -0.27604 -0.25547 0.33009 D52 -0.47196 -0.00046 0.02176 -0.27356 -0.25180 -0.72376 D53 2.70252 -0.00079 0.01903 -0.26523 -0.24617 2.45635 D54 -2.99473 0.00012 -0.00133 0.01065 0.00932 -2.98541 D55 1.26555 0.00005 -0.00281 0.03221 0.02936 1.29491 D56 1.18897 -0.00021 -0.00176 0.01327 0.01150 1.20047 D57 -0.83394 -0.00028 -0.00325 0.03483 0.03154 -0.80240 D58 -0.92394 0.00017 -0.00086 0.00707 0.00627 -0.91767 D59 -2.94686 0.00010 -0.00234 0.02862 0.02632 -2.92054 D60 -3.08275 -0.00043 -0.00429 0.04830 0.04398 -3.03877 D61 0.02645 -0.00009 -0.00161 0.04048 0.03890 0.06536 Item Value Threshold Converged? Maximum Force 0.001357 0.002500 YES RMS Force 0.000383 0.001667 YES Maximum Displacement 0.626498 0.010000 NO RMS Displacement 0.133578 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531469 0.000000 3 C 1.535386 2.531240 0.000000 4 N 1.459337 2.467075 2.489731 0.000000 5 C 2.542049 1.531010 3.897530 2.992812 0.000000 6 O 2.411527 3.078033 1.359249 3.664358 4.403524 7 O 2.434062 3.410679 1.209876 2.820871 4.781497 8 S 4.166736 2.758625 5.278991 4.690374 1.841887 9 C 5.344498 4.198013 6.681578 5.561061 2.805870 10 C 6.676961 5.415402 7.939420 6.834971 4.166975 11 C 7.721974 6.612324 9.091931 7.728062 5.217007 12 N 7.265317 5.868019 8.378691 7.664299 4.813062 13 O 7.719304 6.774338 9.147394 7.470715 5.361147 14 O 8.635705 7.520989 10.000511 8.733404 6.112206 15 H 1.100074 2.151054 2.114299 2.077111 2.745223 16 H 2.155140 1.097605 2.683725 3.403116 2.170729 17 H 2.159477 1.097693 2.812156 2.719657 2.161596 18 H 2.036282 3.349453 2.645698 1.017795 3.916878 19 H 2.020829 2.686775 2.675802 1.019465 3.371393 20 H 2.772545 2.163170 4.152484 3.343611 1.096498 21 H 2.793979 2.167492 4.247090 2.668116 1.093544 22 H 3.240887 3.935585 1.885185 4.343938 5.328592 23 H 5.142186 4.216155 6.579721 5.084993 2.743527 24 H 5.665417 4.615506 7.007171 6.012522 3.204389 25 H 6.650255 5.385248 7.862263 6.671590 4.274522 26 H 8.118429 6.695200 9.195833 8.461786 5.697564 27 H 7.671592 6.328438 8.812042 8.142303 5.203898 28 H 8.482375 7.609489 9.944756 8.194620 6.154098 6 7 8 9 10 6 O 0.000000 7 O 2.256425 0.000000 8 S 5.605455 6.122188 0.000000 9 C 7.076655 7.532149 1.840266 0.000000 10 C 8.356740 8.709886 2.788828 1.546196 0.000000 11 C 9.543557 9.872291 4.139011 2.471846 1.535066 12 N 8.609483 9.201333 3.111730 2.468902 1.444290 13 O 9.764302 9.828054 4.634758 2.976660 2.387112 14 O 10.343012 10.848966 4.981166 3.324921 2.445335 15 H 2.510224 3.148304 4.445165 5.425890 6.874991 16 H 2.727713 3.691459 2.915036 4.525069 5.697222 17 H 3.554982 3.360542 2.927439 4.472779 5.463124 18 H 3.795489 2.768145 5.667446 6.475874 7.786708 19 H 3.984558 2.661127 4.835485 5.820611 6.940412 20 H 4.448693 5.172545 2.441516 3.001106 4.511478 21 H 5.008358 4.949722 2.442521 2.915885 4.198211 22 H 0.978738 2.290781 6.469718 8.000328 9.239757 23 H 7.141067 7.353295 2.430391 1.093673 2.168984 24 H 7.242418 7.966662 2.443003 1.096984 2.174366 25 H 8.414191 8.504355 2.952933 2.145239 1.095726 26 H 9.462039 9.958099 3.967287 3.352766 2.028879 27 H 8.935607 9.718731 3.617567 2.773276 2.018251 28 H 10.548811 10.643072 5.510176 3.766875 3.220318 11 12 13 14 15 11 C 0.000000 12 N 2.488755 0.000000 13 O 1.351811 3.646581 0.000000 14 O 1.211246 2.853244 2.254754 0.000000 15 H 7.806585 7.452138 7.847390 8.620693 0.000000 16 H 6.971023 5.892251 7.324097 7.771919 2.505414 17 H 6.747711 5.907782 6.855740 7.739896 3.059291 18 H 8.611451 8.639587 8.297717 9.597184 2.368476 19 H 7.910056 7.758858 7.614764 8.983021 2.916660 20 H 5.376544 5.119869 5.578829 6.125061 2.519800 21 H 5.075689 5.120793 4.943106 6.077786 3.096497 22 H 10.462656 9.452058 10.680477 11.273941 3.411544 23 H 2.671235 3.400711 2.646431 3.661537 5.232697 24 H 2.695825 2.753036 3.386336 3.191396 5.538379 25 H 2.152014 2.083378 2.521838 3.214442 7.011015 26 H 2.768081 1.018614 3.876889 3.013072 8.373556 27 H 2.585306 1.020504 3.895400 2.538518 7.720121 28 H 1.877073 4.350907 0.977962 2.289360 8.533995 16 17 18 19 20 16 H 0.000000 17 H 1.757186 0.000000 18 H 4.167838 3.644116 0.000000 19 H 3.649027 2.509807 1.621209 0.000000 20 H 2.525314 3.068391 4.100751 3.977042 0.000000 21 H 3.076612 2.507910 3.592046 2.978979 1.768370 22 H 3.569735 4.249375 4.349607 4.539902 5.421726 23 H 4.777213 4.481562 5.950892 5.357630 2.954542 24 H 4.794064 5.096783 6.858908 6.423273 3.018796 25 H 5.781450 5.223282 7.643903 6.622402 4.847189 26 H 6.734913 6.618461 9.452041 8.474188 6.082354 27 H 6.271599 6.519320 9.082320 8.346290 5.305232 28 H 8.158414 7.751151 8.970736 8.392566 6.259571 21 22 23 24 25 21 H 0.000000 22 H 5.899165 0.000000 23 H 2.449350 8.071668 0.000000 24 H 3.480355 8.192393 1.774903 0.000000 25 H 4.147479 9.253320 2.452730 3.055782 0.000000 26 H 5.933664 10.275482 4.168965 3.709560 2.327569 27 H 5.582860 9.802737 3.736751 2.644059 2.918121 28 H 5.716752 11.480696 3.411920 3.973154 3.460733 26 27 28 26 H 0.000000 27 H 1.621755 0.000000 28 H 4.524143 4.431320 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.270027 0.526156 0.367123 2 6 0 2.106454 -0.330922 -0.139743 3 6 0 4.623180 -0.105086 0.009466 4 7 0 3.154625 1.902146 -0.105104 5 6 0 0.751762 0.179339 0.358690 6 8 0 4.916939 -1.186724 0.778443 7 8 0 5.381283 0.328347 -0.827920 8 16 0 -0.584602 -0.924990 -0.263513 9 6 0 -2.048079 -0.004328 0.366721 10 6 0 -3.297769 -0.319864 -0.487348 11 6 0 -4.446794 0.521856 0.085082 12 7 0 -3.579390 -1.736378 -0.499632 13 8 0 -4.314407 1.826221 -0.244307 14 8 0 -5.345368 0.102829 0.780854 15 1 0 3.236554 0.546513 1.466499 16 1 0 2.262085 -1.369488 0.179468 17 1 0 2.113585 -0.340787 -1.237368 18 1 0 3.946380 2.442427 0.237135 19 1 0 3.249519 1.894171 -1.120112 20 1 0 0.741817 0.192190 1.455068 21 1 0 0.582489 1.202804 0.012706 22 1 0 5.814360 -1.475752 0.515715 23 1 0 -1.843232 1.069167 0.324691 24 1 0 -2.240068 -0.276461 1.411928 25 1 0 -3.090197 0.019717 -1.508236 26 1 0 -4.309578 -1.935734 -1.181289 27 1 0 -3.973727 -1.999710 0.404018 28 1 0 -5.023257 2.302116 0.232628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7058494 0.1675848 0.1581970 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 988.2657361520 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.77008684 A.U. after 14 cycles Convg = 0.8074D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005751541 RMS 0.001298111 Step number 33 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.05D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00058 0.00192 0.00231 0.00290 0.00299 Eigenvalues --- 0.00424 0.00587 0.00748 0.00793 0.03068 Eigenvalues --- 0.03459 0.03668 0.03916 0.04445 0.04522 Eigenvalues --- 0.04600 0.04742 0.04886 0.04929 0.04993 Eigenvalues --- 0.05377 0.05536 0.05745 0.05945 0.06004 Eigenvalues --- 0.06340 0.06516 0.08224 0.10985 0.11185 Eigenvalues --- 0.12108 0.13690 0.13987 0.15754 0.16003 Eigenvalues --- 0.16028 0.16118 0.16381 0.16808 0.16916 Eigenvalues --- 0.18663 0.19388 0.20395 0.21238 0.22121 Eigenvalues --- 0.23157 0.23772 0.25081 0.25642 0.25869 Eigenvalues --- 0.26399 0.26920 0.28148 0.28500 0.29058 Eigenvalues --- 0.31316 0.33474 0.34237 0.34327 0.34393 Eigenvalues --- 0.34483 0.34522 0.34563 0.34644 0.35098 Eigenvalues --- 0.36631 0.37597 0.38199 0.44000 0.44024 Eigenvalues --- 0.44172 0.44309 0.48815 0.76832 0.92004 Eigenvalues --- 0.94280 1.01984 1.424991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.37785 0.60969 0.01246 Cosine: 0.987 > 0.840 Length: 1.015 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.07125083 RMS(Int)= 0.00230397 Iteration 2 RMS(Cart)= 0.00364325 RMS(Int)= 0.00006338 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00006324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89406 0.00453 0.01496 0.00534 0.02030 2.91435 R2 2.90146 -0.00095 -0.00059 -0.00057 -0.00116 2.90030 R3 2.75775 0.00027 -0.00137 -0.00074 -0.00212 2.75563 R4 2.07884 -0.00085 -0.00039 -0.00160 -0.00200 2.07684 R5 2.89319 -0.00022 -0.00137 0.00112 -0.00024 2.89295 R6 2.07417 -0.00094 -0.00414 0.00096 -0.00318 2.07099 R7 2.07434 0.00083 0.00132 0.00059 0.00191 2.07625 R8 2.56861 -0.00335 -0.00493 -0.00077 -0.00570 2.56291 R9 2.28633 0.00279 0.00151 0.00177 0.00328 2.28962 R10 1.92335 0.00083 0.00115 0.00082 0.00196 1.92532 R11 1.92651 0.00099 0.00079 0.00154 0.00233 1.92884 R12 3.48066 -0.00094 -0.00223 -0.00026 -0.00248 3.47818 R13 2.07208 0.00026 0.00072 0.00003 0.00075 2.07283 R14 2.06650 -0.00011 -0.00048 0.00023 -0.00026 2.06624 R15 1.84955 -0.00241 -0.00480 0.00247 -0.00233 1.84722 R16 3.47760 -0.00114 -0.00321 0.00055 -0.00266 3.47494 R17 2.92189 -0.00159 -0.00685 0.00029 -0.00656 2.91533 R18 2.06674 0.00002 0.00208 -0.00100 0.00108 2.06782 R19 2.07300 0.00007 -0.00040 0.00019 -0.00021 2.07279 R20 2.90085 0.00044 -0.00164 0.00152 -0.00012 2.90074 R21 2.72931 0.00575 0.01285 0.00152 0.01437 2.74368 R22 2.07062 -0.00050 -0.00188 -0.00010 -0.00197 2.06865 R23 2.55455 0.00338 -0.00015 0.00395 0.00379 2.55835 R24 2.28892 -0.00016 0.00137 -0.00073 0.00065 2.28957 R25 1.92490 0.00001 -0.00011 -0.00029 -0.00041 1.92449 R26 1.92847 -0.00010 -0.00017 -0.00047 -0.00064 1.92783 R27 1.84808 -0.00108 -0.00269 0.00187 -0.00082 1.84726 A1 1.94166 -0.00251 -0.00049 -0.02479 -0.02527 1.91639 A2 1.93960 0.00018 -0.00003 -0.00312 -0.00313 1.93647 A3 1.89441 -0.00032 -0.00704 -0.00288 -0.00982 1.88459 A4 1.96272 0.00110 0.00467 0.00390 0.00833 1.97105 A5 1.84130 0.00137 0.00092 0.01539 0.01604 1.85735 A6 1.87919 0.00029 0.00153 0.01366 0.01505 1.89424 A7 1.95844 0.00005 -0.00350 0.00180 -0.00169 1.95675 A8 1.90240 0.00023 0.00020 0.00115 0.00135 1.90375 A9 1.90820 -0.00050 -0.00408 -0.00182 -0.00588 1.90232 A10 1.92425 -0.00039 0.00169 -0.00385 -0.00217 1.92208 A11 1.91164 0.00024 -0.00114 0.00161 0.00049 1.91213 A12 1.85603 0.00037 0.00731 0.00107 0.00837 1.86441 A13 1.96692 -0.00286 -0.00521 0.00262 -0.00288 1.96404 A14 2.17264 0.00276 0.00712 -0.00372 0.00311 2.17575 A15 2.14268 0.00018 -0.00135 0.00234 0.00069 2.14338 A16 1.90730 0.00049 0.00131 -0.00004 0.00128 1.90858 A17 1.88330 0.00200 0.01187 -0.00749 0.00439 1.88769 A18 1.84059 -0.00130 -0.00852 -0.00094 -0.00945 1.83114 A19 1.90941 -0.00007 0.00009 0.00043 0.00052 1.90993 A20 1.91501 0.00035 0.00272 -0.00091 0.00181 1.91682 A21 1.92398 -0.00062 -0.00464 0.00000 -0.00463 1.91935 A22 1.91582 -0.00021 -0.00274 -0.00052 -0.00326 1.91256 A23 1.91979 0.00018 0.00013 0.00011 0.00024 1.92004 A24 1.87966 0.00038 0.00448 0.00087 0.00535 1.88501 A25 1.85594 -0.00043 0.00160 -0.00310 -0.00149 1.85445 A26 1.73285 -0.00240 -0.00628 -0.00162 -0.00790 1.72495 A27 1.92996 -0.00097 -0.00129 -0.00008 -0.00137 1.92859 A28 1.90598 0.00000 -0.00433 0.00103 -0.00330 1.90268 A29 1.91918 0.00016 0.00278 -0.00198 0.00080 1.91998 A30 1.90759 0.00045 0.00320 -0.00156 0.00164 1.90923 A31 1.91157 0.00046 0.00005 0.00058 0.00062 1.91219 A32 1.88903 -0.00007 -0.00039 0.00205 0.00166 1.89070 A33 1.86200 0.00284 0.00729 0.00729 0.01460 1.87660 A34 1.94168 -0.00219 -0.01011 0.00313 -0.00697 1.93471 A35 1.87369 0.00049 0.00872 -0.00018 0.00856 1.88225 A36 1.97687 -0.00012 -0.00108 -0.00363 -0.00473 1.97214 A37 1.89578 -0.00117 0.00036 -0.00345 -0.00312 1.89266 A38 1.91025 0.00022 -0.00429 -0.00295 -0.00728 1.90296 A39 1.94434 0.00408 0.01425 0.00067 0.01489 1.95922 A40 2.18929 -0.00278 -0.01255 0.00123 -0.01136 2.17793 A41 2.14889 -0.00128 -0.00159 -0.00146 -0.00308 2.14581 A42 1.91497 0.00047 0.00392 0.00135 0.00525 1.92022 A43 1.89747 0.00079 -0.00015 0.00525 0.00509 1.90255 A44 1.83908 0.00004 0.00882 0.00021 0.00899 1.84807 A45 1.85430 0.00147 0.00358 0.00168 0.00526 1.85957 D1 3.01246 0.00015 0.00006 0.03747 0.03752 3.04998 D2 0.87596 0.00044 0.00010 0.04036 0.04045 0.91642 D3 -1.14617 0.00014 -0.00647 0.03944 0.03296 -1.11321 D4 -1.06930 -0.00019 0.00582 0.02133 0.02723 -1.04207 D5 3.07739 0.00011 0.00587 0.02421 0.03016 3.10755 D6 1.05526 -0.00019 -0.00071 0.02330 0.02266 1.07792 D7 0.99403 0.00008 0.00334 0.03442 0.03770 1.03174 D8 -1.14246 0.00037 0.00339 0.03730 0.04063 -1.10183 D9 3.11859 0.00007 -0.00319 0.03639 0.03314 -3.13146 D10 -1.29549 0.00144 0.17647 -0.03576 0.14074 -1.15475 D11 1.89167 -0.00065 0.15437 -0.06586 0.08857 1.98024 D12 2.79909 0.00232 0.17327 -0.01521 0.15812 2.95721 D13 -0.29693 0.00023 0.15117 -0.04531 0.10595 -0.19098 D14 0.75543 0.00057 0.16839 -0.04299 0.12525 0.88069 D15 -2.34059 -0.00153 0.14629 -0.07309 0.07309 -2.26750 D16 -3.12881 0.00051 -0.10412 0.03563 -0.06844 3.08593 D17 -1.13583 0.00029 -0.10717 0.03055 -0.07658 -1.21241 D18 -0.93910 -0.00183 -0.10117 0.00329 -0.09796 -1.03706 D19 1.05389 -0.00205 -0.10422 -0.00179 -0.10610 0.94778 D20 1.08187 0.00062 -0.09648 0.03252 -0.06392 1.01795 D21 3.07485 0.00040 -0.09953 0.02744 -0.07206 3.00279 D22 -3.11994 -0.00028 -0.01820 -0.02027 -0.03848 3.12477 D23 -1.01724 -0.00037 -0.01983 -0.02120 -0.04104 -1.05828 D24 1.05002 -0.00006 -0.01551 -0.02068 -0.03619 1.01383 D25 -0.99589 -0.00022 -0.01915 -0.02029 -0.03944 -1.03532 D26 1.10681 -0.00030 -0.02078 -0.02122 -0.04200 1.06481 D27 -3.10912 -0.00000 -0.01646 -0.02070 -0.03715 3.13692 D28 1.04066 0.00015 -0.00995 -0.02029 -0.03023 1.01042 D29 -3.13983 0.00006 -0.01158 -0.02122 -0.03280 3.11056 D30 -1.07257 0.00037 -0.00725 -0.02070 -0.02795 -1.10052 D31 -3.07748 -0.00248 -0.03041 -0.04416 -0.07461 3.13109 D32 0.01944 -0.00035 -0.00869 -0.01483 -0.02349 -0.00404 D33 -3.06750 0.00038 0.00706 -0.00849 -0.00144 -3.06894 D34 1.11348 0.00013 0.00536 -0.00733 -0.00197 1.11152 D35 -0.95173 -0.00032 0.00147 -0.00815 -0.00668 -0.95841 D36 2.70856 0.00005 0.01319 0.00249 0.01567 2.72423 D37 0.60888 0.00011 0.01279 0.00380 0.01660 0.62548 D38 -1.46145 0.00010 0.01423 0.00186 0.01609 -1.44537 D39 -3.11170 0.00004 -0.01061 -0.01051 -0.02111 -3.13281 D40 1.00751 -0.00035 -0.00779 -0.01285 -0.02065 0.98686 D41 -1.08208 0.00034 -0.00207 -0.01096 -0.01303 -1.09511 D42 -1.01299 -0.00028 -0.01473 -0.01027 -0.02501 -1.03799 D43 3.10622 -0.00068 -0.01192 -0.01262 -0.02454 3.08168 D44 1.01663 0.00002 -0.00619 -0.01072 -0.01692 0.99971 D45 1.05381 0.00017 -0.01327 -0.00837 -0.02164 1.03217 D46 -1.11017 -0.00023 -0.01046 -0.01071 -0.02117 -1.13134 D47 3.08343 0.00047 -0.00473 -0.00882 -0.01356 3.06987 D48 1.29106 0.00107 0.17270 -0.07534 0.09735 1.38842 D49 -1.81201 0.00041 0.16897 -0.08806 0.08091 -1.73110 D50 -2.85002 0.00024 0.16440 -0.06856 0.09583 -2.75419 D51 0.33009 -0.00042 0.16067 -0.08128 0.07939 0.40949 D52 -0.72376 -0.00039 0.15849 -0.07719 0.08130 -0.64247 D53 2.45635 -0.00105 0.15475 -0.08991 0.06486 2.52120 D54 -2.98541 0.00119 -0.00591 0.01094 0.00504 -2.98037 D55 1.29491 0.00046 -0.01851 0.00707 -0.01144 1.28347 D56 1.20047 -0.00083 -0.00730 0.00178 -0.00550 1.19497 D57 -0.80240 -0.00156 -0.01990 -0.00209 -0.02198 -0.82438 D58 -0.91767 0.00059 -0.00397 0.01077 0.00678 -0.91089 D59 -2.92054 -0.00014 -0.01657 0.00690 -0.00970 -2.93024 D60 -3.03877 -0.00162 -0.02772 -0.01271 -0.04046 -3.07922 D61 0.06536 -0.00102 -0.02434 -0.00027 -0.02459 0.04076 Item Value Threshold Converged? Maximum Force 0.005752 0.002500 NO RMS Force 0.001298 0.001667 YES Maximum Displacement 0.400794 0.010000 NO RMS Displacement 0.071544 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542210 0.000000 3 C 1.534773 2.517451 0.000000 4 N 1.458216 2.472469 2.495198 0.000000 5 C 2.549415 1.530882 3.890600 2.981048 0.000000 6 O 2.406261 2.974203 1.356232 3.682229 4.343641 7 O 2.436941 3.433958 1.211613 2.822078 4.793691 8 S 4.175184 2.757909 5.266993 4.667540 1.840573 9 C 5.338389 4.188918 6.662639 5.519575 2.794357 10 C 6.671552 5.410093 7.916109 6.792497 4.157630 11 C 7.731525 6.620639 9.085696 7.704683 5.223765 12 N 7.250332 5.844125 8.343613 7.615773 4.788871 13 O 7.829008 6.878649 9.234899 7.547481 5.470565 14 O 8.596809 7.480120 9.950121 8.668530 6.068245 15 H 1.099017 2.152347 2.125291 2.086373 2.760902 16 H 2.164312 1.095922 2.682378 3.407605 2.167781 17 H 2.165311 1.098703 2.773820 2.730822 2.162595 18 H 2.036938 3.357503 2.696303 1.018834 3.889409 19 H 2.023819 2.730096 2.641230 1.020700 3.408419 20 H 2.797812 2.164674 4.174277 3.354359 1.096896 21 H 2.778442 2.163917 4.218229 2.630755 1.093409 22 H 3.235740 3.826251 1.880671 4.366399 5.258688 23 H 5.125983 4.204342 6.550402 5.032533 2.732735 24 H 5.656196 4.597992 6.993708 5.969399 3.183519 25 H 6.658914 5.400751 7.847326 6.641510 4.284388 26 H 8.105505 6.675244 9.158724 8.415924 5.677915 27 H 7.643059 6.285566 8.766368 8.085580 5.164761 28 H 8.607964 7.723389 10.049943 8.291055 6.273190 6 7 8 9 10 6 O 0.000000 7 O 2.255656 0.000000 8 S 5.508412 6.136915 0.000000 9 C 7.004592 7.528411 1.838858 0.000000 10 C 8.262189 8.707611 2.783593 1.542727 0.000000 11 C 9.481051 9.881475 4.143426 2.482360 1.535003 12 N 8.485916 9.193288 3.088643 2.466277 1.451895 13 O 9.806193 9.921757 4.710089 3.062138 2.400660 14 O 10.235579 10.817800 4.946324 3.295687 2.438496 15 H 2.567649 3.142681 4.466230 5.436719 6.884585 16 H 2.602373 3.733478 2.932727 4.526439 5.706653 17 H 3.393707 3.377378 2.911943 4.459341 5.453872 18 H 3.889283 2.810772 5.636899 6.410454 7.722981 19 H 3.939844 2.619921 4.860063 5.831358 6.952604 20 H 4.447834 5.201777 2.438066 2.984554 4.493065 21 H 4.944349 4.934094 2.441423 2.906259 4.193656 22 H 0.977508 2.287654 6.348243 7.908607 9.117991 23 H 7.075672 7.331923 2.426928 1.094244 2.167561 24 H 7.191860 7.963985 2.442269 1.096874 2.171690 25 H 8.318063 8.513180 2.961418 2.147878 1.094682 26 H 9.326868 9.950778 3.945905 3.352342 2.039010 27 H 8.809524 9.697980 3.581809 2.768552 2.028198 28 H 10.616577 10.751446 5.587604 3.853754 3.233174 11 12 13 14 15 11 C 0.000000 12 N 2.491083 0.000000 13 O 1.353818 3.646244 0.000000 14 O 1.211588 2.853014 2.254966 0.000000 15 H 7.832217 7.451604 7.982928 8.590758 0.000000 16 H 6.984916 5.884098 7.429346 7.731067 2.490535 17 H 6.755734 5.873321 6.950488 7.706908 3.058964 18 H 8.558242 8.577030 8.343946 9.498821 2.357877 19 H 7.941582 7.761445 7.735386 8.978970 2.923430 20 H 5.372966 5.087166 5.691608 6.059558 2.557326 21 H 5.092966 5.105185 5.065457 6.051116 3.093723 22 H 10.376828 9.295650 10.698595 11.145812 3.469272 23 H 2.698388 3.401798 2.770389 3.653447 5.237118 24 H 2.699189 2.757730 3.471290 3.139720 5.545323 25 H 2.148874 2.083959 2.509228 3.219934 7.033691 26 H 2.771404 1.018398 3.846920 3.037281 8.374556 27 H 2.599750 1.020165 3.916228 2.540147 7.705719 28 H 1.882052 4.348193 0.977528 2.292838 8.688692 16 17 18 19 20 16 H 0.000000 17 H 1.762141 0.000000 18 H 4.176857 3.670125 0.000000 19 H 3.689001 2.564703 1.617166 0.000000 20 H 2.508551 3.070554 4.086283 4.025426 0.000000 21 H 3.071605 2.515198 3.532375 3.000053 1.772032 22 H 3.443070 4.068392 4.467491 4.483849 5.416448 23 H 4.773222 4.468798 5.868270 5.357074 2.946066 24 H 4.782441 5.076044 6.787092 6.429995 2.988332 25 H 5.815171 5.236275 7.596142 6.647464 4.848217 26 H 6.731279 6.588251 9.393679 8.480115 6.053372 27 H 6.236181 6.467488 9.008147 8.340195 5.255254 28 H 8.269389 7.854026 9.035472 8.529534 6.386092 21 22 23 24 25 21 H 0.000000 22 H 5.825642 0.000000 23 H 2.437197 7.989754 0.000000 24 H 3.460994 8.127386 1.776343 0.000000 25 H 4.160659 9.125596 2.452078 3.056870 0.000000 26 H 5.924332 10.102493 4.173617 3.714375 2.329657 27 H 5.557768 9.647236 3.742939 2.645301 2.921911 28 H 5.851243 11.527044 3.541003 4.065642 3.448508 26 27 28 26 H 0.000000 27 H 1.626851 0.000000 28 H 4.488503 4.452627 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.281017 0.546702 0.406616 2 6 0 2.119485 -0.340853 -0.084810 3 6 0 4.622096 -0.084043 0.007621 4 7 0 3.131233 1.915108 -0.074449 5 6 0 0.759367 0.171632 0.395854 6 8 0 4.852927 -1.259755 0.643059 7 8 0 5.398849 0.394944 -0.789394 8 16 0 -0.571345 -0.921176 -0.254291 9 6 0 -2.030153 0.009736 0.367545 10 6 0 -3.275467 -0.303351 -0.487543 11 6 0 -4.443552 0.514811 0.080280 12 7 0 -3.541006 -1.730571 -0.510624 13 8 0 -4.411228 1.805537 -0.326910 14 8 0 -5.292831 0.080649 0.827391 15 1 0 3.257811 0.558188 1.505328 16 1 0 2.280535 -1.367187 0.264109 17 1 0 2.133445 -0.372465 -1.182969 18 1 0 3.880345 2.490911 0.306740 19 1 0 3.286291 1.916358 -1.083302 20 1 0 0.729394 0.174971 1.492336 21 1 0 0.603398 1.197242 0.050398 22 1 0 5.716497 -1.581792 0.317391 23 1 0 -1.816209 1.081758 0.318904 24 1 0 -2.226695 -0.255670 1.413520 25 1 0 -3.076488 0.039269 -1.508007 26 1 0 -4.265757 -1.939348 -1.194936 27 1 0 -3.920819 -2.012541 0.393241 28 1 0 -5.150308 2.258550 0.124865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6977202 0.1682991 0.1585895 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 988.6776380535 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.77103364 A.U. after 12 cycles Convg = 0.9715D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001381901 RMS 0.000396293 Step number 34 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 4.55D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00057 0.00191 0.00241 0.00291 0.00316 Eigenvalues --- 0.00423 0.00586 0.00748 0.00780 0.03110 Eigenvalues --- 0.03472 0.03674 0.03786 0.04433 0.04554 Eigenvalues --- 0.04576 0.04749 0.04887 0.04945 0.05003 Eigenvalues --- 0.05355 0.05501 0.05748 0.05911 0.05984 Eigenvalues --- 0.06352 0.06500 0.08190 0.10979 0.11179 Eigenvalues --- 0.12101 0.13671 0.13973 0.15829 0.16007 Eigenvalues --- 0.16057 0.16112 0.16397 0.16815 0.16890 Eigenvalues --- 0.18631 0.19194 0.20069 0.21288 0.22094 Eigenvalues --- 0.23151 0.23585 0.25071 0.25483 0.25646 Eigenvalues --- 0.26476 0.26870 0.27875 0.28327 0.28631 Eigenvalues --- 0.31345 0.33317 0.34245 0.34312 0.34366 Eigenvalues --- 0.34483 0.34519 0.34562 0.34614 0.35066 Eigenvalues --- 0.36109 0.37636 0.38043 0.44005 0.44025 Eigenvalues --- 0.44155 0.44296 0.48887 0.76818 0.91544 Eigenvalues --- 0.94293 1.01868 1.419831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.450 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.91296 -0.01384 0.19014 -0.08926 Cosine: 0.993 > 0.500 Length: 0.910 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.03626631 RMS(Int)= 0.00104101 Iteration 2 RMS(Cart)= 0.00134303 RMS(Int)= 0.00000792 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000780 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91435 0.00137 0.00039 0.00366 0.00405 2.91841 R2 2.90030 -0.00106 0.00033 -0.00158 -0.00125 2.89905 R3 2.75563 -0.00066 -0.00001 -0.00067 -0.00068 2.75495 R4 2.07684 -0.00042 0.00027 -0.00096 -0.00069 2.07615 R5 2.89295 -0.00023 -0.00014 -0.00055 -0.00069 2.89225 R6 2.07099 -0.00058 -0.00038 -0.00147 -0.00185 2.06914 R7 2.07625 0.00009 0.00009 0.00055 0.00063 2.07688 R8 2.56291 -0.00124 -0.00006 -0.00004 -0.00010 2.56281 R9 2.28962 0.00009 -0.00010 -0.00001 -0.00011 2.28950 R10 1.92532 0.00022 0.00000 0.00057 0.00057 1.92589 R11 1.92884 -0.00002 -0.00007 0.00007 -0.00000 1.92884 R12 3.47818 -0.00021 -0.00008 -0.00046 -0.00054 3.47764 R13 2.07283 0.00005 0.00005 0.00021 0.00026 2.07309 R14 2.06624 -0.00009 -0.00007 -0.00006 -0.00013 2.06611 R15 1.84722 -0.00115 -0.00048 -0.00037 -0.00085 1.84637 R16 3.47494 -0.00044 -0.00020 -0.00078 -0.00097 3.47396 R17 2.91533 -0.00094 -0.00008 -0.00156 -0.00164 2.91369 R18 2.06782 0.00010 0.00020 -0.00014 0.00006 2.06788 R19 2.07279 0.00006 0.00000 0.00051 0.00051 2.07331 R20 2.90074 -0.00041 -0.00008 -0.00033 -0.00042 2.90032 R21 2.74368 0.00112 0.00021 0.00131 0.00152 2.74520 R22 2.06865 0.00001 -0.00005 0.00017 0.00012 2.06877 R23 2.55835 0.00055 -0.00032 0.00131 0.00099 2.55933 R24 2.28957 -0.00000 0.00009 -0.00037 -0.00028 2.28929 R25 1.92449 -0.00009 0.00002 -0.00028 -0.00025 1.92424 R26 1.92783 -0.00015 0.00006 -0.00035 -0.00029 1.92754 R27 1.84726 -0.00091 -0.00029 -0.00017 -0.00047 1.84679 A1 1.91639 -0.00005 0.00237 -0.00021 0.00216 1.91855 A2 1.93647 0.00026 0.00056 -0.00121 -0.00062 1.93585 A3 1.88459 -0.00002 -0.00057 0.00064 0.00005 1.88464 A4 1.97105 -0.00048 0.00062 -0.00224 -0.00158 1.96947 A5 1.85735 0.00056 -0.00224 0.00576 0.00350 1.86085 A6 1.89424 -0.00025 -0.00103 -0.00237 -0.00339 1.89085 A7 1.95675 -0.00012 -0.00026 -0.00083 -0.00109 1.95566 A8 1.90375 -0.00013 -0.00012 -0.00119 -0.00131 1.90243 A9 1.90232 -0.00002 0.00012 -0.00058 -0.00046 1.90186 A10 1.92208 0.00016 0.00037 0.00145 0.00183 1.92391 A11 1.91213 0.00005 -0.00033 -0.00024 -0.00057 1.91156 A12 1.86441 0.00007 0.00023 0.00149 0.00172 1.86613 A13 1.96404 -0.00121 -0.00059 -0.00380 -0.00439 1.95965 A14 2.17575 0.00138 0.00091 0.00461 0.00552 2.18127 A15 2.14338 -0.00017 -0.00031 -0.00080 -0.00111 2.14226 A16 1.90858 -0.00011 0.00012 -0.00087 -0.00075 1.90783 A17 1.88769 0.00070 0.00147 0.00328 0.00475 1.89244 A18 1.83114 -0.00030 -0.00074 -0.00361 -0.00435 1.82679 A19 1.90993 -0.00012 -0.00010 -0.00027 -0.00037 1.90957 A20 1.91682 0.00010 0.00020 0.00044 0.00064 1.91745 A21 1.91935 -0.00011 -0.00015 -0.00084 -0.00099 1.91836 A22 1.91256 -0.00000 -0.00015 -0.00038 -0.00053 1.91203 A23 1.92004 0.00008 0.00007 0.00024 0.00031 1.92035 A24 1.88501 0.00006 0.00013 0.00082 0.00096 1.88597 A25 1.85445 0.00020 0.00026 0.00053 0.00079 1.85523 A26 1.72495 -0.00092 -0.00004 -0.00182 -0.00185 1.72309 A27 1.92859 -0.00050 -0.00009 -0.00158 -0.00167 1.92692 A28 1.90268 0.00006 -0.00027 -0.00004 -0.00031 1.90237 A29 1.91998 0.00012 0.00012 -0.00046 -0.00034 1.91964 A30 1.90923 0.00014 0.00046 -0.00033 0.00012 1.90935 A31 1.91219 0.00035 -0.00013 0.00240 0.00226 1.91446 A32 1.89070 -0.00017 -0.00008 0.00003 -0.00004 1.89065 A33 1.87660 0.00078 -0.00082 0.00412 0.00329 1.87989 A34 1.93471 -0.00066 -0.00079 -0.00126 -0.00207 1.93265 A35 1.88225 0.00015 0.00007 -0.00106 -0.00099 1.88126 A36 1.97214 0.00007 0.00097 0.00342 0.00440 1.97653 A37 1.89266 -0.00038 0.00013 -0.00424 -0.00412 1.88854 A38 1.90296 0.00005 0.00042 -0.00120 -0.00077 1.90219 A39 1.95922 0.00007 0.00078 0.00050 0.00125 1.96048 A40 2.17793 -0.00013 -0.00094 -0.00092 -0.00188 2.17605 A41 2.14581 0.00006 0.00010 0.00020 0.00027 2.14608 A42 1.92022 -0.00021 -0.00004 -0.00259 -0.00264 1.91758 A43 1.90255 -0.00013 -0.00071 -0.00169 -0.00241 1.90014 A44 1.84807 0.00015 0.00011 -0.00171 -0.00161 1.84645 A45 1.85957 -0.00013 0.00009 0.00030 0.00039 1.85995 D1 3.04998 0.00037 -0.00535 0.00848 0.00314 3.05312 D2 0.91642 0.00034 -0.00557 0.00803 0.00247 0.91888 D3 -1.11321 0.00034 -0.00585 0.00723 0.00139 -1.11182 D4 -1.04207 -0.00010 -0.00233 0.00458 0.00224 -1.03983 D5 3.10755 -0.00013 -0.00255 0.00412 0.00156 3.10912 D6 1.07792 -0.00013 -0.00283 0.00333 0.00049 1.07841 D7 1.03174 -0.00026 -0.00361 0.00139 -0.00222 1.02952 D8 -1.10183 -0.00029 -0.00383 0.00094 -0.00289 -1.10472 D9 -3.13146 -0.00030 -0.00411 0.00014 -0.00396 -3.13542 D10 -1.15475 -0.00024 0.02228 0.02115 0.04341 -1.11134 D11 1.98024 -0.00008 0.02287 0.02342 0.04628 2.02652 D12 2.95721 -0.00019 0.01920 0.02452 0.04372 3.00094 D13 -0.19098 -0.00003 0.01979 0.02679 0.04659 -0.14439 D14 0.88069 0.00002 0.02154 0.02497 0.04652 0.92721 D15 -2.26750 0.00019 0.02212 0.02724 0.04938 -2.21812 D16 3.08593 -0.00004 -0.00825 0.00014 -0.00811 3.07782 D17 -1.21241 -0.00008 -0.00828 -0.00283 -0.01111 -1.22353 D18 -1.03706 -0.00026 -0.00419 -0.00273 -0.00691 -1.04397 D19 0.94778 -0.00031 -0.00421 -0.00570 -0.00991 0.93787 D20 1.01795 -0.00002 -0.00725 0.00153 -0.00573 1.01222 D21 3.00279 -0.00006 -0.00728 -0.00145 -0.00873 2.99406 D22 3.12477 0.00002 0.00089 0.00311 0.00400 3.12877 D23 -1.05828 0.00000 0.00076 0.00275 0.00351 -1.05477 D24 1.01383 0.00007 0.00096 0.00351 0.00447 1.01830 D25 -1.03532 -0.00012 0.00082 0.00205 0.00286 -1.03246 D26 1.06481 -0.00013 0.00069 0.00168 0.00238 1.06719 D27 3.13692 -0.00007 0.00089 0.00245 0.00334 3.14026 D28 1.01042 0.00009 0.00113 0.00457 0.00569 1.01611 D29 3.11056 0.00008 0.00100 0.00420 0.00521 3.11576 D30 -1.10052 0.00014 0.00120 0.00497 0.00617 -1.09435 D31 3.13109 -0.00012 0.00197 -0.00163 0.00033 3.13143 D32 -0.00404 -0.00029 0.00140 -0.00388 -0.00249 -0.00653 D33 -3.06894 0.00008 0.00179 0.00760 0.00939 -3.05955 D34 1.11152 0.00003 0.00170 0.00746 0.00916 1.12067 D35 -0.95841 -0.00009 0.00158 0.00654 0.00812 -0.95029 D36 2.72423 -0.00006 0.00075 -0.00201 -0.00126 2.72297 D37 0.62548 0.00003 0.00042 -0.00060 -0.00019 0.62529 D38 -1.44537 0.00013 0.00060 -0.00035 0.00025 -1.44511 D39 -3.13281 0.00015 0.00079 0.02023 0.02102 -3.11180 D40 0.98686 -0.00004 0.00063 0.01401 0.01464 1.00151 D41 -1.09511 0.00019 0.00053 0.01686 0.01739 -1.07772 D42 -1.03799 0.00000 0.00069 0.01899 0.01967 -1.01832 D43 3.08168 -0.00018 0.00053 0.01277 0.01330 3.09499 D44 0.99971 0.00004 0.00043 0.01562 0.01605 1.01576 D45 1.03217 0.00009 0.00079 0.02025 0.02104 1.05321 D46 -1.13134 -0.00010 0.00063 0.01404 0.01467 -1.11668 D47 3.06987 0.00013 0.00053 0.01688 0.01742 3.08729 D48 1.38842 -0.00012 0.00494 -0.10630 -0.10137 1.28704 D49 -1.73110 0.00008 0.00744 -0.09516 -0.08773 -1.81883 D50 -2.75419 -0.00035 0.00398 -0.10278 -0.09879 -2.85298 D51 0.40949 -0.00016 0.00649 -0.09164 -0.08514 0.32434 D52 -0.64247 -0.00051 0.00523 -0.10504 -0.09981 -0.74227 D53 2.52120 -0.00031 0.00773 -0.09389 -0.08616 2.43504 D54 -2.98037 0.00021 -0.00058 0.00279 0.00221 -2.97816 D55 1.28347 0.00023 -0.00027 0.00725 0.00697 1.29044 D56 1.19497 -0.00037 0.00038 -0.00399 -0.00361 1.19136 D57 -0.82438 -0.00035 0.00068 0.00047 0.00115 -0.82322 D58 -0.91089 0.00004 -0.00071 -0.00002 -0.00072 -0.91161 D59 -2.93024 0.00005 -0.00040 0.00445 0.00404 -2.92620 D60 -3.07922 -0.00042 0.00166 -0.00179 -0.00013 -3.07935 D61 0.04076 -0.00062 -0.00082 -0.01272 -0.01353 0.02723 Item Value Threshold Converged? Maximum Force 0.001382 0.002500 YES RMS Force 0.000396 0.001667 YES Maximum Displacement 0.181103 0.010000 NO RMS Displacement 0.035978 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544355 0.000000 3 C 1.534112 2.520581 0.000000 4 N 1.457855 2.473442 2.493039 0.000000 5 C 2.549960 1.530515 3.891956 2.979416 0.000000 6 O 2.402142 2.948779 1.356179 3.681408 4.325442 7 O 2.439740 3.457154 1.211554 2.821427 4.810186 8 S 4.175968 2.757030 5.269534 4.668119 1.840290 9 C 5.335686 4.185596 6.661481 5.511766 2.791531 10 C 6.666813 5.403748 7.912030 6.784149 4.153298 11 C 7.723198 6.612667 9.078110 7.684945 5.218408 12 N 7.253958 5.847743 8.351499 7.617194 4.789732 13 O 7.738953 6.800025 9.148623 7.445834 5.390166 14 O 8.639411 7.517673 9.992885 8.693985 6.109917 15 H 1.098654 2.153993 2.127119 2.083316 2.760291 16 H 2.164502 1.094943 2.685945 3.406937 2.168050 17 H 2.167100 1.099037 2.776671 2.731827 2.162102 18 H 2.036326 3.358592 2.696394 1.019137 3.885595 19 H 2.026813 2.739617 2.638669 1.020699 3.415954 20 H 2.796683 2.164917 4.175218 3.349357 1.097032 21 H 2.779392 2.162821 4.217833 2.629502 1.093339 22 H 3.232641 3.808421 1.880834 4.366347 5.244868 23 H 5.120257 4.197720 6.544243 5.020655 2.728883 24 H 5.654125 4.597156 6.995449 5.959605 3.180310 25 H 6.646696 5.383228 7.831508 6.631300 4.274425 26 H 8.105843 6.674381 9.162176 8.415301 5.675998 27 H 7.654384 6.299685 8.785630 8.089063 5.171666 28 H 8.531793 7.658654 9.976203 8.200131 6.209071 6 7 8 9 10 6 O 0.000000 7 O 2.254876 0.000000 8 S 5.477822 6.164643 0.000000 9 C 6.982576 7.544556 1.838342 0.000000 10 C 8.230883 8.725984 2.780872 1.541858 0.000000 11 C 9.457534 9.888109 4.142819 2.484469 1.534783 12 N 8.460169 9.228992 3.092731 2.464449 1.452699 13 O 9.706756 9.851348 4.661908 3.006401 2.401897 14 O 10.268258 10.868820 4.978281 3.334810 2.436989 15 H 2.584373 3.133756 4.464715 5.434420 6.880461 16 H 2.571252 3.756128 2.931515 4.527149 5.703350 17 H 3.358506 3.412573 2.913568 4.453886 5.445047 18 H 3.902578 2.799440 5.635589 6.399806 7.712535 19 H 3.930947 2.627612 4.872491 5.831980 6.952759 20 H 4.440803 5.208675 2.437490 2.986233 4.493188 21 H 4.928816 4.947176 2.441355 2.899047 4.186023 22 H 0.977058 2.287101 6.324194 7.890502 9.091098 23 H 7.054202 7.339049 2.426245 1.094277 2.166910 24 H 7.179423 7.978120 2.441728 1.097147 2.172788 25 H 8.268663 8.523928 2.948127 2.146421 1.094745 26 H 9.293412 9.984664 3.945615 3.349441 2.037821 27 H 8.802882 9.740507 3.595373 2.768090 2.027124 28 H 10.534332 10.688709 5.551478 3.814994 3.233966 11 12 13 14 15 11 C 0.000000 12 N 2.495175 0.000000 13 O 1.354340 3.665448 0.000000 14 O 1.211441 2.842332 2.255472 0.000000 15 H 7.829124 7.451329 7.889887 8.646615 0.000000 16 H 6.985875 5.889570 7.361359 7.780894 2.491831 17 H 6.739766 5.880709 6.875429 7.726654 3.060310 18 H 8.535701 8.575418 8.234939 9.523936 2.351874 19 H 7.925235 7.776303 7.645159 9.000434 2.922958 20 H 5.378335 5.086087 5.610381 6.123102 2.554973 21 H 5.076894 5.104070 4.972269 6.077353 3.094374 22 H 10.355847 9.276418 10.603396 11.179147 3.480519 23 H 2.691876 3.401042 2.687562 3.685458 5.233782 24 H 2.714204 2.750653 3.413309 3.211465 5.543142 25 H 2.145671 2.084150 2.539523 3.199186 7.023489 26 H 2.772574 1.018263 3.894569 2.996502 8.371765 27 H 2.602647 1.020010 3.918151 2.542448 7.713016 28 H 1.882586 4.362693 0.977282 2.293658 8.612041 16 17 18 19 20 16 H 0.000000 17 H 1.762749 0.000000 18 H 4.176240 3.673053 0.000000 19 H 3.696411 2.575480 1.614702 0.000000 20 H 2.510772 3.070777 4.077207 4.028519 0.000000 21 H 3.070832 2.511350 3.529379 3.005536 1.772703 22 H 3.421401 4.042495 4.480043 4.476797 5.410853 23 H 4.770917 4.457231 5.853904 5.350577 2.949379 24 H 4.787839 5.073997 6.773001 6.429005 2.988628 25 H 5.796632 5.213962 7.585927 6.644304 4.844414 26 H 6.731346 6.590219 9.390804 8.492444 6.050796 27 H 6.257288 6.485154 9.007189 8.357057 5.260045 28 H 8.216324 7.788978 8.936312 8.446410 6.324002 21 22 23 24 25 21 H 0.000000 22 H 5.813291 0.000000 23 H 2.427595 7.970808 0.000000 24 H 3.452060 8.118146 1.776563 0.000000 25 H 4.152749 9.080031 2.456506 3.057531 0.000000 26 H 5.921253 10.075413 4.172100 3.708688 2.327717 27 H 5.557498 9.647313 3.738932 2.639940 2.920565 28 H 5.773185 11.447523 3.480698 4.026568 3.468976 26 27 28 26 H 0.000000 27 H 1.625629 0.000000 28 H 4.525052 4.452772 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.277114 0.544422 0.405246 2 6 0 2.114646 -0.348376 -0.081180 3 6 0 4.619461 -0.079653 0.002586 4 7 0 3.120914 1.911121 -0.077534 5 6 0 0.755712 0.163873 0.401911 6 8 0 4.828535 -1.279183 0.599777 7 8 0 5.416023 0.419538 -0.761717 8 16 0 -0.574453 -0.936820 -0.235114 9 6 0 -2.031158 0.005205 0.373243 10 6 0 -3.274264 -0.316948 -0.480120 11 6 0 -4.437964 0.530868 0.051454 12 7 0 -3.551217 -1.742947 -0.467527 13 8 0 -4.321509 1.836253 -0.290083 14 8 0 -5.344947 0.106308 0.733156 15 1 0 3.255258 0.561189 1.503555 16 1 0 2.280173 -1.372076 0.270299 17 1 0 2.125272 -0.381670 -1.179662 18 1 0 3.865635 2.491340 0.306363 19 1 0 3.281727 1.917642 -1.085464 20 1 0 0.729743 0.174359 1.498585 21 1 0 0.596420 1.186470 0.049333 22 1 0 5.694064 -1.598504 0.278009 23 1 0 -1.814589 1.075982 0.310190 24 1 0 -2.228256 -0.245666 1.422980 25 1 0 -3.064610 -0.003883 -1.507984 26 1 0 -4.272743 -1.961426 -1.152017 27 1 0 -3.943752 -1.994770 0.439624 28 1 0 -5.067064 2.303238 0.135538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6999453 0.1689851 0.1586944 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 989.2387207960 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.77113105 A.U. after 12 cycles Convg = 0.6185D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001062961 RMS 0.000261294 Step number 35 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.05D-01 RLast= 2.63D-01 DXMaxT set to 7.90D-01 Eigenvalues --- 0.00136 0.00192 0.00246 0.00293 0.00309 Eigenvalues --- 0.00428 0.00512 0.00636 0.00753 0.02669 Eigenvalues --- 0.03343 0.03682 0.03883 0.04436 0.04532 Eigenvalues --- 0.04575 0.04743 0.04942 0.04960 0.05009 Eigenvalues --- 0.05281 0.05505 0.05745 0.05829 0.05971 Eigenvalues --- 0.06322 0.06372 0.08147 0.10978 0.11139 Eigenvalues --- 0.12097 0.13629 0.13981 0.15620 0.15925 Eigenvalues --- 0.16028 0.16170 0.16548 0.16573 0.16971 Eigenvalues --- 0.18617 0.18888 0.19761 0.21337 0.22086 Eigenvalues --- 0.23144 0.23654 0.25185 0.25644 0.26143 Eigenvalues --- 0.26573 0.27076 0.27354 0.28268 0.28721 Eigenvalues --- 0.31349 0.33251 0.34213 0.34262 0.34370 Eigenvalues --- 0.34501 0.34522 0.34582 0.34660 0.35094 Eigenvalues --- 0.35868 0.37599 0.37879 0.44005 0.44024 Eigenvalues --- 0.44157 0.44288 0.48877 0.76825 0.90935 Eigenvalues --- 0.94345 1.01741 1.399921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.394 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06070 0.21835 -0.10533 -0.89369 0.71997 Cosine: 0.761 > 0.500 Length: 1.234 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03854693 RMS(Int)= 0.00100793 Iteration 2 RMS(Cart)= 0.00126870 RMS(Int)= 0.00004448 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00004447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004447 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91841 0.00050 0.00383 0.00225 0.00608 2.92449 R2 2.89905 -0.00073 -0.00280 -0.00223 -0.00503 2.89402 R3 2.75495 -0.00025 -0.00047 0.00169 0.00122 2.75616 R4 2.07615 -0.00019 -0.00178 -0.00124 -0.00302 2.07313 R5 2.89225 -0.00004 -0.00020 -0.00060 -0.00080 2.89145 R6 2.06914 -0.00012 0.00002 -0.00043 -0.00041 2.06873 R7 2.07688 -0.00016 -0.00010 -0.00017 -0.00027 2.07661 R8 2.56281 -0.00080 -0.00212 0.00233 0.00020 2.56301 R9 2.28950 -0.00010 0.00099 -0.00096 0.00003 2.28954 R10 1.92589 0.00005 0.00036 0.00020 0.00056 1.92645 R11 1.92884 -0.00002 0.00039 -0.00024 0.00015 1.92899 R12 3.47764 -0.00004 -0.00063 0.00078 0.00016 3.47780 R13 2.07309 -0.00003 0.00005 -0.00003 0.00002 2.07311 R14 2.06611 -0.00007 0.00015 -0.00026 -0.00010 2.06601 R15 1.84637 -0.00076 -0.00013 0.00040 0.00027 1.84664 R16 3.47396 -0.00013 -0.00061 0.00039 -0.00022 3.47374 R17 2.91369 -0.00035 -0.00366 -0.00177 -0.00544 2.90825 R18 2.06788 -0.00018 0.00007 -0.00000 0.00006 2.06795 R19 2.07331 -0.00004 -0.00032 0.00008 -0.00024 2.07307 R20 2.90032 -0.00014 -0.00098 -0.00050 -0.00149 2.89883 R21 2.74520 0.00041 0.00547 0.00133 0.00680 2.75200 R22 2.06877 0.00030 -0.00064 0.00091 0.00027 2.06904 R23 2.55933 0.00014 0.00088 0.00304 0.00392 2.56325 R24 2.28929 0.00012 0.00038 -0.00044 -0.00006 2.28923 R25 1.92424 0.00007 -0.00016 -0.00003 -0.00019 1.92405 R26 1.92754 -0.00002 -0.00038 -0.00021 -0.00059 1.92695 R27 1.84679 -0.00081 -0.00008 0.00042 0.00034 1.84714 A1 1.91855 0.00010 -0.00876 -0.00426 -0.01308 1.90547 A2 1.93585 0.00012 -0.00324 0.00129 -0.00215 1.93370 A3 1.88464 0.00001 0.00146 0.00099 0.00260 1.88725 A4 1.96947 -0.00029 -0.00374 0.00233 -0.00168 1.96779 A5 1.86085 0.00018 0.01233 0.00253 0.01491 1.87576 A6 1.89085 -0.00011 0.00331 -0.00284 0.00043 1.89128 A7 1.95566 -0.00006 -0.00084 0.00005 -0.00079 1.95487 A8 1.90243 -0.00004 0.00055 -0.00233 -0.00178 1.90065 A9 1.90186 -0.00006 -0.00270 0.00072 -0.00198 1.89987 A10 1.92391 0.00006 -0.00027 0.00176 0.00149 1.92540 A11 1.91156 0.00007 0.00120 0.00023 0.00144 1.91300 A12 1.86613 0.00002 0.00216 -0.00047 0.00169 1.86781 A13 1.95965 -0.00002 0.00032 -0.00467 -0.00440 1.95524 A14 2.18127 0.00004 -0.00098 0.00509 0.00405 2.18532 A15 2.14226 -0.00002 0.00074 -0.00044 0.00025 2.14252 A16 1.90783 -0.00013 -0.00018 0.00000 -0.00017 1.90766 A17 1.89244 -0.00005 -0.00122 -0.00134 -0.00256 1.88988 A18 1.82679 0.00013 0.00087 -0.00108 -0.00021 1.82658 A19 1.90957 0.00002 0.00064 0.00044 0.00108 1.91065 A20 1.91745 0.00001 0.00046 -0.00052 -0.00006 1.91739 A21 1.91836 0.00001 -0.00163 0.00044 -0.00119 1.91717 A22 1.91203 0.00001 -0.00027 -0.00093 -0.00119 1.91084 A23 1.92035 -0.00005 -0.00050 0.00112 0.00062 1.92097 A24 1.88597 -0.00000 0.00130 -0.00057 0.00073 1.88670 A25 1.85523 0.00016 0.00025 0.00048 0.00073 1.85596 A26 1.72309 -0.00012 -0.00289 0.00098 -0.00191 1.72119 A27 1.92692 -0.00012 -0.00009 -0.00005 -0.00014 1.92678 A28 1.90237 -0.00004 -0.00090 0.00009 -0.00081 1.90156 A29 1.91964 0.00003 0.00149 -0.00031 0.00118 1.92082 A30 1.90935 0.00020 -0.00106 0.00233 0.00128 1.91063 A31 1.91446 0.00005 0.00099 0.00024 0.00124 1.91569 A32 1.89065 -0.00012 -0.00047 -0.00233 -0.00281 1.88785 A33 1.87989 0.00106 0.00802 0.00801 0.01608 1.89597 A34 1.93265 -0.00012 -0.00115 -0.00012 -0.00124 1.93141 A35 1.88126 -0.00013 0.00461 0.00118 0.00581 1.88707 A36 1.97653 -0.00067 -0.00656 -0.00215 -0.00879 1.96774 A37 1.88854 -0.00011 0.00039 -0.00245 -0.00217 1.88638 A38 1.90219 -0.00000 -0.00470 -0.00429 -0.00905 1.89314 A39 1.96048 -0.00038 0.00211 -0.00233 -0.00022 1.96025 A40 2.17605 0.00071 -0.00065 0.00301 0.00235 2.17840 A41 2.14608 -0.00030 -0.00110 -0.00055 -0.00166 2.14442 A42 1.91758 0.00000 0.00195 -0.00244 -0.00047 1.91711 A43 1.90014 0.00029 0.00327 -0.00120 0.00209 1.90223 A44 1.84645 -0.00012 0.00422 -0.00189 0.00236 1.84881 A45 1.85995 -0.00033 0.00077 -0.00474 -0.00396 1.85599 D1 3.05312 0.00014 0.02726 -0.02828 -0.00107 3.05205 D2 0.91888 0.00013 0.02778 -0.02892 -0.00119 0.91769 D3 -1.11182 0.00016 0.02640 -0.02746 -0.00112 -1.11294 D4 -1.03983 -0.00007 0.01330 -0.02745 -0.01409 -1.05392 D5 3.10912 -0.00008 0.01382 -0.02809 -0.01421 3.09490 D6 1.07841 -0.00006 0.01243 -0.02663 -0.01414 1.06427 D7 1.02952 -0.00013 0.01635 -0.02956 -0.01321 1.01631 D8 -1.10472 -0.00014 0.01687 -0.03020 -0.01334 -1.11806 D9 -3.13542 -0.00012 0.01548 -0.02874 -0.01327 3.13450 D10 -1.11134 -0.00030 -0.05425 -0.02765 -0.08178 -1.19312 D11 2.02652 -0.00012 -0.05954 -0.03393 -0.09336 1.93316 D12 3.00094 -0.00032 -0.04022 -0.02780 -0.06803 2.93291 D13 -0.14439 -0.00014 -0.04551 -0.03408 -0.07961 -0.22400 D14 0.92721 -0.00013 -0.04993 -0.02727 -0.07729 0.84992 D15 -2.21812 0.00005 -0.05522 -0.03355 -0.08888 -2.30699 D16 3.07782 -0.00011 -0.01170 -0.01027 -0.02195 3.05587 D17 -1.22353 -0.00005 -0.01141 -0.01224 -0.02363 -1.24716 D18 -1.04397 -0.00010 -0.02876 -0.01315 -0.04191 -1.08588 D19 0.93787 -0.00003 -0.02846 -0.01512 -0.04359 0.89428 D20 1.01222 -0.00012 -0.01364 -0.01048 -0.02413 0.98809 D21 2.99406 -0.00006 -0.01335 -0.01245 -0.02581 2.96825 D22 3.12877 -0.00003 -0.00930 0.00432 -0.00498 3.12379 D23 -1.05477 0.00000 -0.00894 0.00313 -0.00581 -1.06058 D24 1.01830 0.00001 -0.00807 0.00238 -0.00568 1.01262 D25 -1.03246 -0.00008 -0.00937 0.00262 -0.00675 -1.03921 D26 1.06719 -0.00005 -0.00901 0.00143 -0.00758 1.05961 D27 3.14026 -0.00004 -0.00813 0.00068 -0.00745 3.13281 D28 1.01611 0.00003 -0.00617 0.00322 -0.00294 1.01317 D29 3.11576 0.00006 -0.00580 0.00203 -0.00377 3.11199 D30 -1.09435 0.00007 -0.00493 0.00129 -0.00364 -1.09800 D31 3.13143 0.00001 -0.01550 -0.00669 -0.02217 3.10926 D32 -0.00653 -0.00016 -0.01032 -0.00058 -0.01092 -0.01745 D33 -3.05955 -0.00002 -0.00590 -0.00143 -0.00733 -3.06688 D34 1.12067 -0.00005 -0.00670 -0.00049 -0.00719 1.11349 D35 -0.95029 -0.00002 -0.00782 0.00010 -0.00773 -0.95802 D36 2.72297 0.00006 0.00080 0.00865 0.00946 2.73243 D37 0.62529 -0.00009 0.00273 0.00575 0.00848 0.63377 D38 -1.44511 0.00006 0.00297 0.00872 0.01169 -1.43342 D39 -3.11180 -0.00023 -0.00702 -0.00085 -0.00786 -3.11966 D40 1.00151 -0.00003 -0.00346 -0.00351 -0.00699 0.99451 D41 -1.07772 0.00012 0.00012 0.00104 0.00118 -1.07654 D42 -1.01832 -0.00023 -0.00885 0.00070 -0.00814 -1.02646 D43 3.09499 -0.00003 -0.00530 -0.00195 -0.00727 3.08771 D44 1.01576 0.00012 -0.00171 0.00260 0.00090 1.01666 D45 1.05321 -0.00022 -0.00947 -0.00060 -0.01006 1.04315 D46 -1.11668 -0.00002 -0.00592 -0.00325 -0.00919 -1.12587 D47 3.08729 0.00013 -0.00233 0.00130 -0.00102 3.08627 D48 1.28704 0.00029 0.08846 -0.01290 0.07557 1.36261 D49 -1.81883 -0.00031 0.07246 -0.01703 0.05542 -1.76341 D50 -2.85298 0.00046 0.08843 -0.00872 0.07969 -2.77328 D51 0.32434 -0.00014 0.07244 -0.01284 0.05954 0.38388 D52 -0.74227 -0.00005 0.07848 -0.01722 0.06132 -0.68096 D53 2.43504 -0.00065 0.06249 -0.02135 0.04117 2.47621 D54 -2.97816 0.00031 -0.00328 -0.01142 -0.01473 -2.99289 D55 1.29044 0.00029 -0.01131 -0.00714 -0.01848 1.27196 D56 1.19136 -0.00051 -0.00831 -0.02020 -0.02847 1.16290 D57 -0.82322 -0.00053 -0.01634 -0.01592 -0.03221 -0.85543 D58 -0.91161 0.00007 -0.00121 -0.01268 -0.01392 -0.92553 D59 -2.92620 0.00005 -0.00925 -0.00840 -0.01766 -2.94386 D60 -3.07935 -0.00078 -0.02446 -0.01558 -0.04000 -3.11935 D61 0.02723 -0.00016 -0.00872 -0.01145 -0.02021 0.00702 Item Value Threshold Converged? Maximum Force 0.001063 0.002500 YES RMS Force 0.000261 0.001667 YES Maximum Displacement 0.225460 0.010000 NO RMS Displacement 0.038681 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547571 0.000000 3 C 1.531450 2.509426 0.000000 4 N 1.458499 2.474819 2.489940 0.000000 5 C 2.551603 1.530091 3.882948 2.987037 0.000000 6 O 2.396427 2.975978 1.356287 3.671500 4.337912 7 O 2.439847 3.411855 1.211572 2.828199 4.778870 8 S 4.179102 2.757814 5.258782 4.670810 1.840373 9 C 5.334837 4.184296 6.650088 5.517775 2.789221 10 C 6.668138 5.404543 7.902557 6.790558 4.151152 11 C 7.739797 6.626360 9.083763 7.712601 5.231754 12 N 7.249662 5.841265 8.332791 7.617693 4.782835 13 O 7.823507 6.872171 9.219657 7.541273 5.467561 14 O 8.626535 7.505417 9.969782 8.696142 6.096002 15 H 1.097056 2.157588 2.134899 2.082996 2.757700 16 H 2.165848 1.094724 2.670051 3.407218 2.168592 17 H 2.168345 1.098894 2.762502 2.724593 2.162678 18 H 2.036994 3.360187 2.711848 1.019435 3.884012 19 H 2.025653 2.749674 2.615524 1.020777 3.442641 20 H 2.800137 2.164507 4.169473 3.365690 1.097043 21 H 2.776546 2.161538 4.208671 2.633496 1.093284 22 H 3.228064 3.813648 1.881521 4.360747 5.243278 23 H 5.120369 4.198213 6.536365 5.028755 2.728513 24 H 5.644852 4.588538 6.975936 5.960618 3.171774 25 H 6.660336 5.395467 7.834842 6.647045 4.282341 26 H 8.111354 6.678436 9.154874 8.424093 5.676338 27 H 7.630153 6.272926 8.745049 8.075916 5.148093 28 H 8.632824 7.742341 10.063322 8.315441 6.298506 6 7 8 9 10 6 O 0.000000 7 O 2.255142 0.000000 8 S 5.512638 6.109152 0.000000 9 C 6.998198 7.504009 1.838225 0.000000 10 C 8.258389 8.677811 2.778383 1.538980 0.000000 11 C 9.487479 9.865070 4.149309 2.496003 1.533997 12 N 8.486119 9.163224 3.085706 2.463918 1.456297 13 O 9.798357 9.894801 4.707074 3.065928 2.402721 14 O 10.264198 10.821772 4.967663 3.324861 2.437717 15 H 2.560005 3.164909 4.467470 5.426703 6.873520 16 H 2.603322 3.702408 2.937285 4.527460 5.705361 17 H 3.405422 3.338534 2.914282 4.456775 5.452274 18 H 3.885044 2.863034 5.632743 6.393587 7.708331 19 H 3.921108 2.583722 4.894621 5.865305 6.989731 20 H 4.434627 5.197877 2.436642 2.978532 4.483540 21 H 4.935284 4.921865 2.441873 2.900895 4.189612 22 H 0.977198 2.288247 6.333444 7.889092 9.097956 23 H 7.065407 7.310090 2.425528 1.094310 2.165340 24 H 7.176717 7.938087 2.442453 1.097022 2.171069 25 H 8.315974 8.481960 2.949860 2.148352 1.094888 26 H 9.335587 9.926239 3.945891 3.349215 2.040599 27 H 8.796716 9.660319 3.573762 2.760424 2.031506 28 H 10.636243 10.752924 5.601439 3.878241 3.233641 11 12 13 14 15 11 C 0.000000 12 N 2.490235 0.000000 13 O 1.356414 3.653179 0.000000 14 O 1.211409 2.844677 2.256282 0.000000 15 H 7.835819 7.442828 7.971095 8.619840 0.000000 16 H 6.997097 5.883901 7.429279 7.764754 2.499707 17 H 6.758869 5.879313 6.940535 7.725919 3.061500 18 H 8.550636 8.567751 8.321400 9.510559 2.343368 19 H 7.984825 7.802278 7.765698 9.037589 2.919653 20 H 5.384842 5.072714 5.693732 6.095449 2.555107 21 H 5.099503 5.103899 5.060520 6.074739 3.081894 22 H 10.369094 9.276082 10.679412 11.159540 3.471697 23 H 2.711921 3.402006 2.772701 3.682377 5.224209 24 H 2.725325 2.754304 3.483361 3.192201 5.527349 25 H 2.143476 2.080820 2.516921 3.206644 7.028147 26 H 2.753088 1.018164 3.846615 2.994461 8.370694 27 H 2.609918 1.019700 3.928625 2.552588 7.684226 28 H 1.881840 4.346145 0.977463 2.290215 8.712224 16 17 18 19 20 16 H 0.000000 17 H 1.763559 0.000000 18 H 4.177470 3.672377 0.000000 19 H 3.698428 2.579093 1.614869 0.000000 20 H 2.508703 3.071026 4.080381 4.057973 0.000000 21 H 3.070404 2.512456 3.521316 3.038851 1.773138 22 H 3.421983 4.060283 4.480860 4.460427 5.398572 23 H 4.772552 4.461576 5.847738 5.389453 2.945285 24 H 4.780486 5.070294 6.759300 6.454679 2.972824 25 H 5.809775 5.232497 7.593593 6.692403 4.845419 26 H 6.736271 6.601853 9.391909 8.529482 6.041889 27 H 6.227685 6.465038 8.983976 8.368862 5.228409 28 H 8.294500 7.862699 9.044357 8.584251 6.423683 21 22 23 24 25 21 H 0.000000 22 H 5.811168 0.000000 23 H 2.430872 7.970095 0.000000 24 H 3.447315 8.101330 1.774685 0.000000 25 H 4.166668 9.105364 2.460533 3.059160 0.000000 26 H 5.928148 10.090679 4.173415 3.708705 2.327333 27 H 5.544836 9.616315 3.736686 2.634899 2.920587 28 H 5.874726 11.535305 3.571394 4.106452 3.445369 26 27 28 26 H 0.000000 27 H 1.626752 0.000000 28 H 4.464931 4.462647 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.285156 0.549086 0.417819 2 6 0 2.122260 -0.338646 -0.086739 3 6 0 4.616945 -0.081482 0.000612 4 7 0 3.135669 1.919009 -0.059866 5 6 0 0.762718 0.164700 0.402615 6 8 0 4.857907 -1.242999 0.658129 7 8 0 5.375893 0.372723 -0.827400 8 16 0 -0.568004 -0.919819 -0.260688 9 6 0 -2.021932 0.007257 0.376254 10 6 0 -3.268403 -0.301276 -0.472025 11 6 0 -4.446910 0.515129 0.073641 12 7 0 -3.535817 -1.732688 -0.490714 13 8 0 -4.400391 1.812566 -0.319237 14 8 0 -5.320388 0.075714 0.788807 15 1 0 3.255181 0.560243 1.514409 16 1 0 2.289988 -1.367140 0.248654 17 1 0 2.136754 -0.352252 -1.185453 18 1 0 3.865419 2.500530 0.350679 19 1 0 3.328776 1.931515 -1.062133 20 1 0 0.733054 0.151327 1.499175 21 1 0 0.607090 1.194839 0.071157 22 1 0 5.704452 -1.585351 0.310173 23 1 0 -1.806963 1.079341 0.332209 24 1 0 -2.210040 -0.261116 1.423178 25 1 0 -3.072537 0.028401 -1.497564 26 1 0 -4.271782 -1.938016 -1.163657 27 1 0 -3.901702 -2.013785 0.418627 28 1 0 -5.171760 2.251689 0.090147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6990775 0.1683436 0.1586462 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 988.7222684123 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.77115458 A.U. after 12 cycles Convg = 0.5538D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001240655 RMS 0.000280703 Step number 36 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.97D-01 RLast= 2.82D-01 DXMaxT set to 7.90D-01 Eigenvalues --- 0.00151 0.00192 0.00211 0.00291 0.00306 Eigenvalues --- 0.00423 0.00461 0.00612 0.00753 0.02925 Eigenvalues --- 0.03579 0.03681 0.03894 0.04416 0.04528 Eigenvalues --- 0.04688 0.04736 0.04895 0.04957 0.04962 Eigenvalues --- 0.05357 0.05538 0.05747 0.05911 0.06022 Eigenvalues --- 0.06303 0.06757 0.08135 0.10984 0.11163 Eigenvalues --- 0.12123 0.13635 0.14001 0.15798 0.16019 Eigenvalues --- 0.16053 0.16170 0.16527 0.16875 0.17547 Eigenvalues --- 0.18639 0.19486 0.19601 0.21639 0.22128 Eigenvalues --- 0.23167 0.23974 0.25155 0.25644 0.26337 Eigenvalues --- 0.26547 0.27123 0.28145 0.28338 0.28980 Eigenvalues --- 0.31316 0.33243 0.34229 0.34291 0.34358 Eigenvalues --- 0.34505 0.34558 0.34584 0.34727 0.35086 Eigenvalues --- 0.36287 0.37679 0.38045 0.44002 0.44031 Eigenvalues --- 0.44190 0.44287 0.48816 0.76813 0.91438 Eigenvalues --- 0.94306 1.01699 1.388331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.212 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.61884 0.81305 -0.23904 0.01811 -0.48720 DIIS coeff's: 0.27622 Cosine: 0.836 > 0.500 Length: 0.958 GDIIS step was calculated using 6 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02885466 RMS(Int)= 0.00088946 Iteration 2 RMS(Cart)= 0.00112559 RMS(Int)= 0.00002318 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00002316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002316 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92449 -0.00041 -0.00091 0.00066 -0.00026 2.92423 R2 2.89402 0.00005 0.00036 -0.00008 0.00028 2.89430 R3 2.75616 0.00002 -0.00079 0.00084 0.00005 2.75621 R4 2.07313 0.00024 0.00010 -0.00007 0.00003 2.07316 R5 2.89145 -0.00000 0.00024 -0.00038 -0.00014 2.89131 R6 2.06873 0.00016 0.00010 0.00013 0.00022 2.06895 R7 2.07661 -0.00020 0.00018 -0.00058 -0.00040 2.07621 R8 2.56301 -0.00060 -0.00029 -0.00024 -0.00052 2.56249 R9 2.28954 -0.00021 0.00025 -0.00021 0.00004 2.28958 R10 1.92645 -0.00010 0.00006 -0.00001 0.00005 1.92650 R11 1.92899 0.00001 0.00011 -0.00005 0.00006 1.92905 R12 3.47780 -0.00007 -0.00022 0.00043 0.00021 3.47801 R13 2.07311 -0.00003 0.00001 -0.00005 -0.00004 2.07307 R14 2.06601 0.00002 0.00014 -0.00008 0.00005 2.06606 R15 1.84664 -0.00085 0.00041 -0.00052 -0.00011 1.84653 R16 3.47374 -0.00012 -0.00004 0.00030 0.00026 3.47400 R17 2.90825 -0.00009 0.00101 -0.00046 0.00055 2.90880 R18 2.06795 0.00013 -0.00036 -0.00008 -0.00044 2.06751 R19 2.07307 0.00005 0.00025 0.00003 0.00028 2.07335 R20 2.89883 -0.00010 0.00038 0.00044 0.00082 2.89966 R21 2.75200 -0.00070 -0.00160 -0.00009 -0.00169 2.75031 R22 2.06904 0.00010 -0.00004 0.00091 0.00088 2.06992 R23 2.56325 -0.00124 -0.00039 0.00006 -0.00033 2.56292 R24 2.28923 -0.00007 -0.00020 -0.00006 -0.00026 2.28897 R25 1.92405 0.00011 -0.00010 0.00029 0.00018 1.92423 R26 1.92695 0.00017 -0.00006 0.00025 0.00019 1.92715 R27 1.84714 -0.00089 0.00020 -0.00046 -0.00026 1.84687 A1 1.90547 0.00061 0.00045 0.00129 0.00169 1.90715 A2 1.93370 -0.00032 -0.00095 0.00002 -0.00105 1.93265 A3 1.88725 -0.00005 0.00039 -0.00073 -0.00027 1.88698 A4 1.96779 -0.00005 -0.00183 0.00253 0.00056 1.96835 A5 1.87576 -0.00037 0.00167 -0.00216 -0.00044 1.87532 A6 1.89128 0.00018 0.00066 -0.00119 -0.00053 1.89075 A7 1.95487 -0.00017 0.00020 -0.00074 -0.00055 1.95432 A8 1.90065 0.00016 0.00042 0.00034 0.00076 1.90141 A9 1.89987 -0.00007 -0.00004 -0.00155 -0.00158 1.89829 A10 1.92540 -0.00003 -0.00050 0.00126 0.00076 1.92616 A11 1.91300 0.00011 -0.00001 -0.00004 -0.00005 1.91295 A12 1.86781 0.00001 -0.00008 0.00076 0.00068 1.86849 A13 1.95524 0.00090 0.00097 0.00083 0.00181 1.95705 A14 2.18532 -0.00094 -0.00105 -0.00093 -0.00197 2.18335 A15 2.14252 0.00005 0.00011 0.00007 0.00019 2.14270 A16 1.90766 -0.00001 -0.00050 0.00106 0.00055 1.90821 A17 1.88988 0.00000 0.00007 0.00090 0.00097 1.89085 A18 1.82658 0.00017 -0.00019 0.00128 0.00108 1.82767 A19 1.91065 -0.00004 -0.00029 0.00047 0.00018 1.91083 A20 1.91739 0.00004 -0.00001 0.00038 0.00037 1.91776 A21 1.91717 -0.00000 0.00010 -0.00028 -0.00018 1.91698 A22 1.91084 0.00005 0.00049 0.00007 0.00056 1.91140 A23 1.92097 -0.00005 -0.00031 -0.00030 -0.00062 1.92035 A24 1.88670 0.00000 0.00004 -0.00035 -0.00031 1.88639 A25 1.85596 0.00022 -0.00036 0.00082 0.00046 1.85643 A26 1.72119 -0.00005 -0.00037 0.00114 0.00078 1.72196 A27 1.92678 0.00002 -0.00048 0.00063 0.00014 1.92693 A28 1.90156 -0.00000 0.00056 -0.00014 0.00041 1.90198 A29 1.92082 -0.00001 -0.00059 -0.00037 -0.00096 1.91986 A30 1.91063 -0.00002 -0.00145 0.00180 0.00035 1.91098 A31 1.91569 -0.00003 0.00088 -0.00079 0.00009 1.91578 A32 1.88785 0.00004 0.00110 -0.00114 -0.00004 1.88781 A33 1.89597 -0.00081 -0.00212 0.00259 0.00048 1.89645 A34 1.93141 0.00012 0.00092 0.00039 0.00129 1.93270 A35 1.88707 -0.00004 -0.00212 -0.00157 -0.00366 1.88341 A36 1.96774 0.00059 0.00245 0.00056 0.00296 1.97071 A37 1.88638 0.00007 -0.00105 -0.00148 -0.00250 1.88388 A38 1.89314 0.00005 0.00169 -0.00065 0.00102 1.89416 A39 1.96025 -0.00050 -0.00061 -0.00078 -0.00137 1.95889 A40 2.17840 0.00040 0.00002 0.00166 0.00170 2.18010 A41 2.14442 0.00010 0.00042 -0.00080 -0.00035 2.14408 A42 1.91711 0.00003 -0.00060 -0.00052 -0.00112 1.91599 A43 1.90223 -0.00009 -0.00005 -0.00015 -0.00019 1.90204 A44 1.84881 -0.00009 -0.00120 -0.00246 -0.00365 1.84516 A45 1.85599 0.00019 0.00159 -0.00137 0.00022 1.85621 D1 3.05205 -0.00008 0.01542 -0.00209 0.01330 3.06536 D2 0.91769 -0.00004 0.01563 -0.00343 0.01217 0.92986 D3 -1.11294 -0.00010 0.01552 -0.00367 0.01182 -1.10113 D4 -1.05392 0.00006 0.01240 0.00205 0.01448 -1.03944 D5 3.09490 0.00010 0.01261 0.00071 0.01335 3.10826 D6 1.06427 0.00004 0.01249 0.00047 0.01299 1.07727 D7 1.01631 0.00006 0.01289 0.00017 0.01306 1.02937 D8 -1.11806 0.00010 0.01310 -0.00117 0.01193 -1.10612 D9 3.13450 0.00004 0.01298 -0.00141 0.01158 -3.13711 D10 -1.19312 -0.00021 -0.00095 -0.00332 -0.00422 -1.19733 D11 1.93316 0.00000 0.00326 -0.00572 -0.00240 1.93076 D12 2.93291 -0.00021 0.00158 -0.00605 -0.00450 2.92841 D13 -0.22400 0.00000 0.00580 -0.00846 -0.00268 -0.22668 D14 0.84992 -0.00015 0.00084 -0.00468 -0.00388 0.84604 D15 -2.30699 0.00006 0.00505 -0.00708 -0.00206 -2.30906 D16 3.05587 -0.00041 0.01876 -0.02089 -0.00213 3.05374 D17 -1.24716 -0.00021 0.01830 -0.01837 -0.00006 -1.24722 D18 -1.08588 0.00011 0.01706 -0.01737 -0.00031 -1.08619 D19 0.89428 0.00031 0.01661 -0.01485 0.00176 0.89604 D20 0.98809 -0.00027 0.01843 -0.01929 -0.00087 0.98722 D21 2.96825 -0.00007 0.01798 -0.01677 0.00120 2.96945 D22 3.12379 -0.00011 0.00087 0.00116 0.00203 3.12582 D23 -1.06058 -0.00005 0.00129 0.00178 0.00306 -1.05752 D24 1.01262 -0.00002 0.00138 0.00141 0.00279 1.01541 D25 -1.03921 -0.00005 0.00119 0.00197 0.00316 -1.03604 D26 1.05961 0.00001 0.00161 0.00259 0.00419 1.06381 D27 3.13281 0.00004 0.00170 0.00222 0.00393 3.13674 D28 1.01317 0.00001 0.00079 0.00363 0.00442 1.01759 D29 3.11199 0.00007 0.00121 0.00424 0.00545 3.11744 D30 -1.09800 0.00010 0.00130 0.00388 0.00518 -1.09282 D31 3.10926 0.00016 0.00328 -0.00331 -0.00004 3.10922 D32 -0.01745 -0.00004 -0.00083 -0.00096 -0.00179 -0.01924 D33 -3.06688 0.00003 0.00259 0.00188 0.00447 -3.06241 D34 1.11349 -0.00003 0.00248 0.00108 0.00356 1.11705 D35 -0.95802 -0.00003 0.00233 0.00165 0.00397 -0.95405 D36 2.73243 -0.00000 -0.00552 0.00245 -0.00307 2.72935 D37 0.63377 0.00001 -0.00380 -0.00006 -0.00385 0.62992 D38 -1.43342 -0.00003 -0.00512 0.00163 -0.00349 -1.43691 D39 -3.11966 0.00020 0.00952 -0.00539 0.00415 -3.11551 D40 0.99451 -0.00007 0.00735 -0.00813 -0.00078 0.99373 D41 -1.07654 -0.00018 0.00607 -0.00661 -0.00055 -1.07708 D42 -1.02646 0.00020 0.00899 -0.00404 0.00497 -1.02149 D43 3.08771 -0.00007 0.00683 -0.00678 0.00004 3.08775 D44 1.01666 -0.00018 0.00554 -0.00526 0.00028 1.01694 D45 1.04315 0.00022 0.00999 -0.00482 0.00519 1.04833 D46 -1.12587 -0.00005 0.00782 -0.00756 0.00026 -1.12561 D47 3.08627 -0.00016 0.00654 -0.00604 0.00049 3.08676 D48 1.36261 -0.00049 -0.06754 -0.02240 -0.08995 1.27266 D49 -1.76341 -0.00025 -0.06101 -0.02836 -0.08939 -1.85280 D50 -2.77328 -0.00052 -0.06628 -0.01967 -0.08594 -2.85923 D51 0.38388 -0.00028 -0.05975 -0.02563 -0.08538 0.29850 D52 -0.68096 -0.00005 -0.06341 -0.02113 -0.08452 -0.76548 D53 2.47621 0.00020 -0.05689 -0.02709 -0.08396 2.39225 D54 -2.99289 -0.00028 0.00704 -0.00660 0.00042 -2.99247 D55 1.27196 -0.00013 0.00881 -0.00328 0.00552 1.27749 D56 1.16290 0.00027 0.00738 -0.01063 -0.00324 1.15965 D57 -0.85543 0.00042 0.00915 -0.00730 0.00186 -0.85358 D58 -0.92553 -0.00022 0.00603 -0.00868 -0.00265 -0.92818 D59 -2.94386 -0.00007 0.00780 -0.00536 0.00245 -2.94141 D60 -3.11935 0.00035 0.00869 -0.00732 0.00138 -3.11797 D61 0.00702 0.00011 0.00233 -0.00147 0.00086 0.00788 Item Value Threshold Converged? Maximum Force 0.001241 0.002500 YES RMS Force 0.000281 0.001667 YES Maximum Displacement 0.171653 0.010000 NO RMS Displacement 0.028702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547435 0.000000 3 C 1.531597 2.510940 0.000000 4 N 1.458525 2.473832 2.490547 0.000000 5 C 2.550959 1.530016 3.884232 2.977000 0.000000 6 O 2.397779 2.981834 1.356009 3.672220 4.348689 7 O 2.438776 3.411499 1.211595 2.827268 4.774568 8 S 4.178899 2.758025 5.260931 4.665094 1.840486 9 C 5.335185 4.185011 6.652232 5.506090 2.790342 10 C 6.667290 5.403885 7.901850 6.779683 4.151644 11 C 7.738747 6.625868 9.082841 7.697315 5.232457 12 N 7.250786 5.842648 8.336548 7.609892 4.784633 13 O 7.755127 6.815128 9.154930 7.459120 5.404129 14 O 8.673001 7.545408 10.014848 8.723863 6.141519 15 H 1.097071 2.157281 2.134706 2.082641 2.762684 16 H 2.166380 1.094842 2.678125 3.407209 2.169165 17 H 2.166897 1.098684 2.757099 2.727856 2.162422 18 H 2.037416 3.359617 2.713142 1.019459 3.875586 19 H 2.026375 2.749338 2.617825 1.020807 3.429371 20 H 2.798294 2.164695 4.174023 3.349348 1.097023 21 H 2.776907 2.161361 4.206230 2.622784 1.093312 22 H 3.229158 3.818892 1.881553 4.361250 5.252581 23 H 5.119403 4.197576 6.534851 5.014510 2.728701 24 H 5.647617 4.591670 6.983621 5.948612 3.174383 25 H 6.653434 5.388853 7.825086 6.632880 4.277852 26 H 8.111102 6.678535 9.156130 8.415671 5.677173 27 H 7.637557 6.280550 8.757605 8.071551 5.155084 28 H 8.574880 7.695159 10.007885 8.241652 6.247467 6 7 8 9 10 6 O 0.000000 7 O 2.255028 0.000000 8 S 5.523605 6.107204 0.000000 9 C 7.013294 7.498216 1.838364 0.000000 10 C 8.270198 8.668644 2.778869 1.539272 0.000000 11 C 9.501940 9.853170 4.150330 2.497023 1.534432 12 N 8.502271 9.160618 3.086785 2.464531 1.455401 13 O 9.747025 9.822906 4.669678 3.013217 2.401855 14 O 10.329102 10.851322 4.997232 3.364316 2.439060 15 H 2.559982 3.164423 4.469609 5.434467 6.880119 16 H 2.616342 3.711081 2.936563 4.529415 5.705716 17 H 3.402177 3.331458 2.916720 4.456713 5.450556 18 H 3.884902 2.863751 5.627493 6.382709 7.698038 19 H 3.923884 2.584052 4.886864 5.847105 6.971352 20 H 4.451850 5.196686 2.437169 2.982259 4.487195 21 H 4.942098 4.911052 2.441518 2.899562 4.187375 22 H 0.977141 2.288607 6.343909 7.902755 9.107872 23 H 7.076683 7.298887 2.425816 1.094079 2.165682 24 H 7.199284 7.938321 2.441941 1.097169 2.171502 25 H 8.317127 8.463097 2.947669 2.146217 1.095353 26 H 9.348963 9.920655 3.946882 3.349241 2.039116 27 H 8.823764 9.666503 3.578554 2.763702 2.030661 28 H 10.595538 10.688310 5.572461 3.839922 3.233138 11 12 13 14 15 11 C 0.000000 12 N 2.492313 0.000000 13 O 1.356238 3.666091 0.000000 14 O 1.211269 2.836613 2.255792 0.000000 15 H 7.845057 7.448801 7.904252 8.685192 0.000000 16 H 6.999276 5.886401 7.376295 7.809069 2.495445 17 H 6.755658 5.880451 6.894518 7.752038 3.060268 18 H 8.535799 8.560410 8.234376 9.542546 2.343088 19 H 7.959416 7.789830 7.682333 9.047549 2.919977 20 H 5.390048 5.077978 5.620107 6.158415 2.559024 21 H 5.095907 5.102684 4.991519 6.112959 3.092210 22 H 10.381233 9.291862 10.627937 11.220488 3.471950 23 H 2.710846 3.402141 2.701101 3.721788 5.233164 24 H 2.728987 2.755354 3.417471 3.255269 5.537122 25 H 2.142332 2.081134 2.542376 3.188657 7.029134 26 H 2.753294 1.018261 3.885255 2.956312 8.375613 27 H 2.611805 1.019803 3.927278 2.559803 7.696569 28 H 1.881735 4.357159 0.977324 2.289790 8.657890 16 17 18 19 20 16 H 0.000000 17 H 1.763929 0.000000 18 H 4.177942 3.674809 0.000000 19 H 3.702455 2.582643 1.615587 0.000000 20 H 2.511196 3.070983 4.065274 4.040865 0.000000 21 H 3.070780 2.510148 3.512962 3.018774 1.772945 22 H 3.436241 4.055598 4.480833 4.462971 5.415196 23 H 4.773194 4.459383 5.834433 5.365893 2.947386 24 H 4.785555 5.072605 6.747995 6.437644 2.978586 25 H 5.803926 5.224545 7.579942 6.669473 4.844068 26 H 6.737618 6.601409 9.383836 8.515790 6.046442 27 H 6.237490 6.471925 8.980145 8.360226 5.239466 28 H 8.251405 7.823611 8.965439 8.506763 6.364453 21 22 23 24 25 21 H 0.000000 22 H 5.814980 0.000000 23 H 2.428891 7.978783 0.000000 24 H 3.447543 8.123654 1.774591 0.000000 25 H 4.159432 9.103421 2.458092 3.058004 0.000000 26 H 5.925564 10.103258 4.172653 3.709549 2.327658 27 H 5.547988 9.644016 3.738818 2.639231 2.920707 28 H 5.818276 11.493714 3.519239 4.056119 3.462099 26 27 28 26 H 0.000000 27 H 1.624669 0.000000 28 H 4.496373 4.462442 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.283912 0.545718 0.416081 2 6 0 2.120742 -0.348324 -0.076139 3 6 0 4.616310 -0.079472 -0.007761 4 7 0 3.123380 1.913189 -0.065114 5 6 0 0.761849 0.162966 0.406503 6 8 0 4.872396 -1.234450 0.654967 7 8 0 5.364639 0.376137 -0.844651 8 16 0 -0.570066 -0.931377 -0.238325 9 6 0 -2.024128 0.009564 0.378048 10 6 0 -3.268669 -0.309931 -0.469537 11 6 0 -4.446341 0.522610 0.054338 12 7 0 -3.540287 -1.739760 -0.467553 13 8 0 -4.332481 1.834316 -0.271001 14 8 0 -5.372114 0.083991 0.700659 15 1 0 3.261854 0.561029 1.512823 16 1 0 2.287906 -1.372735 0.272167 17 1 0 2.135728 -0.374873 -1.174400 18 1 0 3.852223 2.500727 0.338475 19 1 0 3.307759 1.924104 -1.069072 20 1 0 0.733216 0.167961 1.503141 21 1 0 0.605994 1.187563 0.058302 22 1 0 5.718184 -1.572931 0.301588 23 1 0 -1.806579 1.080114 0.318022 24 1 0 -2.216072 -0.242061 1.428582 25 1 0 -3.064930 0.004221 -1.498904 26 1 0 -4.274441 -1.951952 -1.140492 27 1 0 -3.915115 -2.004882 0.443058 28 1 0 -5.107898 2.283011 0.119591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7041568 0.1686001 0.1586307 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 988.9673508689 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.77125931 A.U. after 12 cycles Convg = 0.5704D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000895246 RMS 0.000191890 Step number 37 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 2.17D-01 DXMaxT set to 7.90D-01 Eigenvalues --- 0.00117 0.00186 0.00196 0.00295 0.00335 Eigenvalues --- 0.00419 0.00443 0.00608 0.00757 0.03065 Eigenvalues --- 0.03616 0.03686 0.03882 0.04431 0.04558 Eigenvalues --- 0.04633 0.04749 0.04840 0.04955 0.04960 Eigenvalues --- 0.05358 0.05561 0.05745 0.05918 0.06147 Eigenvalues --- 0.06470 0.06755 0.08157 0.10986 0.11169 Eigenvalues --- 0.12146 0.13658 0.13998 0.15894 0.16014 Eigenvalues --- 0.16083 0.16162 0.16595 0.16870 0.17505 Eigenvalues --- 0.18674 0.19542 0.19728 0.21825 0.22122 Eigenvalues --- 0.23185 0.23998 0.25201 0.25644 0.26281 Eigenvalues --- 0.26462 0.27069 0.27969 0.28354 0.28668 Eigenvalues --- 0.31360 0.33289 0.34257 0.34296 0.34368 Eigenvalues --- 0.34503 0.34544 0.34582 0.34670 0.35092 Eigenvalues --- 0.36307 0.37693 0.38057 0.44006 0.44032 Eigenvalues --- 0.44209 0.44293 0.48910 0.76821 0.91471 Eigenvalues --- 0.94311 1.01731 1.365831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.84401 -0.57103 -0.12555 -0.23296 0.07055 DIIS coeff's: 0.18451 -0.16953 Cosine: 0.948 > 0.500 Length: 1.212 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03424055 RMS(Int)= 0.00146729 Iteration 2 RMS(Cart)= 0.00178407 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00001270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001270 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92423 -0.00025 0.00017 -0.00055 -0.00038 2.92385 R2 2.89430 -0.00012 -0.00064 -0.00024 -0.00087 2.89342 R3 2.75621 -0.00007 0.00047 0.00015 0.00063 2.75684 R4 2.07316 0.00025 -0.00044 0.00060 0.00016 2.07333 R5 2.89131 0.00004 -0.00034 -0.00017 -0.00051 2.89080 R6 2.06895 0.00011 0.00001 0.00031 0.00032 2.06927 R7 2.07621 -0.00005 -0.00038 0.00006 -0.00031 2.07590 R8 2.56249 -0.00058 0.00041 -0.00046 -0.00005 2.56244 R9 2.28958 -0.00011 -0.00033 0.00018 -0.00015 2.28943 R10 1.92650 -0.00016 0.00011 -0.00035 -0.00024 1.92626 R11 1.92905 -0.00004 -0.00008 0.00001 -0.00007 1.92898 R12 3.47801 -0.00009 0.00043 -0.00013 0.00029 3.47831 R13 2.07307 -0.00002 -0.00004 0.00005 0.00001 2.07309 R14 2.06606 -0.00008 -0.00002 0.00000 -0.00001 2.06605 R15 1.84653 -0.00081 0.00012 -0.00028 -0.00016 1.84637 R16 3.47400 -0.00018 0.00033 -0.00012 0.00021 3.47422 R17 2.90880 0.00001 -0.00001 -0.00036 -0.00037 2.90843 R18 2.06751 0.00002 -0.00046 -0.00030 -0.00076 2.06675 R19 2.07335 0.00005 0.00035 0.00024 0.00059 2.07394 R20 2.89966 -0.00010 0.00052 -0.00000 0.00052 2.90018 R21 2.75031 -0.00063 -0.00143 -0.00055 -0.00198 2.74833 R22 2.06992 0.00008 0.00110 0.00021 0.00132 2.07123 R23 2.56292 -0.00090 0.00067 -0.00014 0.00054 2.56345 R24 2.28897 -0.00009 -0.00044 -0.00017 -0.00062 2.28835 R25 1.92423 0.00007 0.00011 0.00011 0.00022 1.92446 R26 1.92715 0.00009 0.00007 0.00018 0.00024 1.92739 R27 1.84687 -0.00084 -0.00006 -0.00022 -0.00028 1.84659 A1 1.90715 0.00026 0.00079 -0.00061 0.00019 1.90734 A2 1.93265 0.00008 -0.00075 0.00052 -0.00019 1.93247 A3 1.88698 -0.00007 0.00064 -0.00025 0.00035 1.88733 A4 1.96835 -0.00017 0.00028 -0.00028 0.00007 1.96841 A5 1.87532 -0.00024 0.00101 -0.00150 -0.00049 1.87483 A6 1.89075 0.00012 -0.00202 0.00209 0.00008 1.89083 A7 1.95432 0.00006 -0.00048 -0.00011 -0.00059 1.95373 A8 1.90141 0.00000 -0.00022 0.00027 0.00005 1.90147 A9 1.89829 0.00003 -0.00103 0.00084 -0.00019 1.89810 A10 1.92616 -0.00010 0.00138 -0.00098 0.00040 1.92656 A11 1.91295 0.00001 0.00002 0.00021 0.00022 1.91317 A12 1.86849 -0.00000 0.00033 -0.00021 0.00013 1.86862 A13 1.95705 0.00040 -0.00019 0.00099 0.00083 1.95788 A14 2.18335 -0.00049 0.00021 -0.00168 -0.00144 2.18191 A15 2.14270 0.00009 -0.00009 0.00067 0.00062 2.14332 A16 1.90821 -0.00004 0.00026 0.00004 0.00030 1.90851 A17 1.89085 -0.00010 0.00059 -0.00093 -0.00033 1.89052 A18 1.82767 0.00014 0.00049 0.00125 0.00174 1.82941 A19 1.91083 -0.00015 0.00022 -0.00034 -0.00012 1.91071 A20 1.91776 0.00003 0.00014 0.00025 0.00039 1.91815 A21 1.91698 0.00006 0.00003 -0.00025 -0.00022 1.91677 A22 1.91140 0.00007 0.00030 0.00013 0.00043 1.91183 A23 1.92035 0.00001 -0.00019 -0.00016 -0.00035 1.92000 A24 1.88639 -0.00002 -0.00051 0.00037 -0.00014 1.88626 A25 1.85643 0.00012 0.00062 -0.00062 0.00000 1.85643 A26 1.72196 -0.00016 0.00093 -0.00035 0.00058 1.72254 A27 1.92693 -0.00009 -0.00008 -0.00034 -0.00043 1.92650 A28 1.90198 0.00004 0.00053 0.00030 0.00084 1.90281 A29 1.91986 -0.00001 -0.00102 -0.00013 -0.00115 1.91871 A30 1.91098 -0.00001 0.00075 -0.00091 -0.00016 1.91081 A31 1.91578 0.00005 0.00053 0.00082 0.00135 1.91714 A32 1.88781 0.00002 -0.00071 0.00027 -0.00045 1.88736 A33 1.89645 -0.00031 0.00285 0.00131 0.00413 1.90058 A34 1.93270 0.00005 0.00125 0.00054 0.00175 1.93445 A35 1.88341 0.00001 -0.00328 -0.00022 -0.00348 1.87993 A36 1.97071 0.00028 0.00249 0.00101 0.00348 1.97419 A37 1.88388 -0.00004 -0.00341 -0.00259 -0.00598 1.87790 A38 1.89416 0.00001 -0.00031 -0.00020 -0.00049 1.89367 A39 1.95889 -0.00031 -0.00240 -0.00016 -0.00255 1.95634 A40 2.18010 0.00026 0.00268 0.00033 0.00301 2.18311 A41 2.14408 0.00005 -0.00031 -0.00015 -0.00046 2.14361 A42 1.91599 -0.00002 -0.00223 -0.00062 -0.00285 1.91314 A43 1.90204 0.00006 -0.00085 0.00125 0.00040 1.90244 A44 1.84516 -0.00005 -0.00423 -0.00034 -0.00459 1.84057 A45 1.85621 0.00016 -0.00127 0.00140 0.00014 1.85634 D1 3.06536 -0.00016 0.00429 -0.00837 -0.00407 3.06129 D2 0.92986 -0.00007 0.00301 -0.00724 -0.00422 0.92564 D3 -1.10113 -0.00009 0.00330 -0.00761 -0.00430 -1.10542 D4 -1.03944 -0.00014 0.00483 -0.00879 -0.00398 -1.04342 D5 3.10826 -0.00005 0.00355 -0.00767 -0.00413 3.10412 D6 1.07727 -0.00006 0.00384 -0.00804 -0.00421 1.07306 D7 1.02937 0.00002 0.00233 -0.00611 -0.00378 1.02559 D8 -1.10612 0.00011 0.00105 -0.00499 -0.00393 -1.11006 D9 -3.13711 0.00009 0.00134 -0.00536 -0.00401 -3.14112 D10 -1.19733 -0.00003 -0.01626 -0.00752 -0.02381 -1.22114 D11 1.93076 0.00007 -0.01423 -0.00885 -0.02310 1.90766 D12 2.92841 -0.00021 -0.01620 -0.00755 -0.02375 2.90466 D13 -0.22668 -0.00011 -0.01417 -0.00888 -0.02305 -0.24973 D14 0.84604 -0.00011 -0.01462 -0.00897 -0.02357 0.82247 D15 -2.30906 -0.00000 -0.01258 -0.01031 -0.02286 -2.33192 D16 3.05374 -0.00022 -0.00067 -0.01591 -0.01658 3.03716 D17 -1.24722 -0.00012 0.00036 -0.01491 -0.01456 -1.26177 D18 -1.08619 0.00006 0.00009 -0.01652 -0.01643 -1.10261 D19 0.89604 0.00016 0.00111 -0.01552 -0.01440 0.88164 D20 0.98722 -0.00026 0.00023 -0.01717 -0.01694 0.97028 D21 2.96945 -0.00016 0.00126 -0.01618 -0.01492 2.95453 D22 3.12582 0.00002 0.00471 -0.00435 0.00036 3.12618 D23 -1.05752 0.00003 0.00531 -0.00425 0.00106 -1.05646 D24 1.01541 0.00006 0.00479 -0.00379 0.00100 1.01642 D25 -1.03604 -0.00001 0.00507 -0.00477 0.00031 -1.03574 D26 1.06381 0.00001 0.00567 -0.00467 0.00101 1.06481 D27 3.13674 0.00004 0.00516 -0.00421 0.00095 3.13768 D28 1.01759 -0.00007 0.00631 -0.00548 0.00084 1.01843 D29 3.11744 -0.00005 0.00691 -0.00537 0.00154 3.11898 D30 -1.09282 -0.00002 0.00639 -0.00492 0.00148 -1.09134 D31 3.10922 0.00012 0.00036 -0.00136 -0.00100 3.10821 D32 -0.01924 0.00003 -0.00164 -0.00004 -0.00167 -0.02091 D33 -3.06241 -0.00002 0.00441 0.00149 0.00590 -3.05651 D34 1.11705 -0.00001 0.00391 0.00131 0.00522 1.12227 D35 -0.95405 -0.00003 0.00446 0.00087 0.00534 -0.94871 D36 2.72935 -0.00002 -0.00126 -0.00063 -0.00189 2.72746 D37 0.62992 0.00003 -0.00247 0.00052 -0.00195 0.62797 D38 -1.43691 -0.00001 -0.00132 0.00009 -0.00123 -1.43815 D39 -3.11551 0.00011 0.00726 0.00331 0.01058 -3.10494 D40 0.99373 -0.00006 0.00135 0.00076 0.00210 0.99583 D41 -1.07708 -0.00010 0.00299 0.00083 0.00381 -1.07327 D42 -1.02149 0.00009 0.00834 0.00289 0.01124 -1.01025 D43 3.08775 -0.00008 0.00243 0.00034 0.00277 3.09052 D44 1.01694 -0.00012 0.00407 0.00041 0.00448 1.02142 D45 1.04833 0.00013 0.00824 0.00316 0.01141 1.05974 D46 -1.12561 -0.00004 0.00233 0.00061 0.00293 -1.12268 D47 3.08676 -0.00008 0.00397 0.00068 0.00464 3.09141 D48 1.27266 -0.00020 -0.10155 -0.01023 -0.11180 1.16086 D49 -1.85280 -0.00015 -0.10014 -0.01148 -0.11162 -1.96442 D50 -2.85923 -0.00018 -0.09625 -0.00789 -0.10413 -2.96335 D51 0.29850 -0.00012 -0.09483 -0.00914 -0.10395 0.19455 D52 -0.76548 -0.00002 -0.09736 -0.00927 -0.10664 -0.87211 D53 2.39225 0.00003 -0.09594 -0.01052 -0.10646 2.28579 D54 -2.99247 -0.00012 -0.00239 -0.00987 -0.01225 -3.00471 D55 1.27749 -0.00008 0.00440 -0.00982 -0.00542 1.27207 D56 1.15965 0.00005 -0.00873 -0.01269 -0.02142 1.13823 D57 -0.85358 0.00009 -0.00194 -0.01264 -0.01460 -0.86817 D58 -0.92818 -0.00008 -0.00584 -0.00994 -0.01577 -0.94395 D59 -2.94141 -0.00004 0.00095 -0.00989 -0.00894 -2.95036 D60 -3.11797 0.00012 -0.00207 -0.00197 -0.00405 -3.12201 D61 0.00788 0.00007 -0.00343 -0.00075 -0.00418 0.00369 Item Value Threshold Converged? Maximum Force 0.000895 0.002500 YES RMS Force 0.000192 0.001667 YES Maximum Displacement 0.210520 0.010000 NO RMS Displacement 0.034090 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547235 0.000000 3 C 1.531134 2.510569 0.000000 4 N 1.458856 2.473773 2.490484 0.000000 5 C 2.550060 1.529745 3.883047 2.978210 0.000000 6 O 2.398030 2.995961 1.355985 3.670214 4.356599 7 O 2.437389 3.401138 1.211515 2.828068 4.766765 8 S 4.178309 2.757832 5.260353 4.665733 1.840640 9 C 5.334921 4.185126 6.651823 5.505984 2.791244 10 C 6.665081 5.401884 7.899438 6.777202 4.151516 11 C 7.738028 6.625603 9.081661 7.693391 5.234691 12 N 7.252392 5.844728 8.338423 7.610751 4.786980 13 O 7.674812 6.747206 9.081189 7.378425 5.329892 14 O 8.728312 7.593550 10.065952 8.769824 6.196916 15 H 1.097158 2.157428 2.133999 2.083051 2.760304 16 H 2.166365 1.095009 2.676108 3.407368 2.169343 17 H 2.166458 1.098519 2.758702 2.725523 2.162222 18 H 2.037818 3.358901 2.720674 1.019332 3.870155 19 H 2.026406 2.756072 2.611752 1.020770 3.441958 20 H 2.797143 2.164747 4.171385 3.351215 1.097030 21 H 2.776152 2.160960 4.206061 2.624148 1.093307 22 H 3.229078 3.828573 1.881474 4.359592 5.258062 23 H 5.118453 4.196964 6.533752 5.013881 2.729762 24 H 5.649008 4.593507 6.984739 5.950088 3.175373 25 H 6.644068 5.379274 7.815059 6.623874 4.272340 26 H 8.116214 6.684883 9.162817 8.419111 5.682397 27 H 7.637878 6.281400 8.758238 8.071177 5.155131 28 H 8.510258 7.641841 9.947644 8.174484 6.191370 6 7 8 9 10 6 O 0.000000 7 O 2.255315 0.000000 8 S 5.539284 6.095251 0.000000 9 C 7.025529 7.488462 1.838477 0.000000 10 C 8.283914 8.654127 2.778401 1.539075 0.000000 11 C 9.516573 9.839713 4.152403 2.500779 1.534708 12 N 8.523175 9.148956 3.088956 2.464999 1.454351 13 O 9.683442 9.745923 4.623665 2.951178 2.400271 14 O 10.401664 10.883246 5.035347 3.414272 2.440911 15 H 2.551000 3.168592 4.468094 5.434136 6.878468 16 H 2.633384 3.698271 2.936535 4.531688 5.705722 17 H 3.424238 3.317152 2.917022 4.454795 5.445998 18 H 3.880558 2.884793 5.623394 6.374656 7.689024 19 H 3.921761 2.570047 4.900273 5.859939 6.982183 20 H 4.452399 5.191430 2.437649 2.986580 4.490753 21 H 4.948425 4.905680 2.441382 2.897488 4.184760 22 H 0.977059 2.289148 6.356018 7.912390 9.118542 23 H 7.085355 7.290139 2.426291 1.093675 2.165089 24 H 7.210628 7.932065 2.441371 1.097483 2.172552 25 H 8.324617 8.439377 2.942231 2.143946 1.096049 26 H 9.376440 9.912990 3.953527 3.349014 2.036324 27 H 8.841752 9.655124 3.577920 2.762158 2.030107 28 H 10.545830 10.622947 5.539169 3.798434 3.232151 11 12 13 14 15 11 C 0.000000 12 N 2.494548 0.000000 13 O 1.356521 3.677031 0.000000 14 O 1.210943 2.831819 2.255480 0.000000 15 H 7.847198 7.450756 7.813173 8.755283 0.000000 16 H 7.003664 5.890618 7.313037 7.865593 2.497257 17 H 6.749694 5.881007 6.838562 7.780006 3.060140 18 H 8.523842 8.555555 8.139248 9.584437 2.337673 19 H 7.966693 7.803562 7.627470 9.093293 2.919220 20 H 5.399679 5.082880 5.535191 6.237582 2.556057 21 H 5.092154 5.102369 4.912104 6.156338 3.089269 22 H 10.392908 9.309495 10.566095 11.287013 3.465676 23 H 2.709878 3.401722 2.617889 3.766283 5.231979 24 H 2.740289 2.756265 3.340580 3.340613 5.538442 25 H 2.138610 2.080388 2.574553 3.161504 7.020772 26 H 2.744250 1.018378 3.920271 2.900801 8.380201 27 H 2.621030 1.019932 3.924880 2.588103 7.697164 28 H 1.881964 4.366698 0.977174 2.289507 8.585687 16 17 18 19 20 16 H 0.000000 17 H 1.764013 0.000000 18 H 4.177916 3.676023 0.000000 19 H 3.706293 2.588674 1.616539 0.000000 20 H 2.512091 3.070970 4.057208 4.051469 0.000000 21 H 3.070816 2.509263 3.506705 3.034284 1.772858 22 H 3.446576 4.073078 4.480834 4.458513 5.414468 23 H 4.774623 4.456210 5.824955 5.378570 2.952160 24 H 4.790216 5.072591 6.739859 6.450863 2.983049 25 H 5.795549 5.211841 7.566338 6.674044 4.842679 26 H 6.746491 6.607294 9.381861 8.533223 6.052849 27 H 6.241041 6.471513 8.972747 8.372339 5.242041 28 H 8.203476 7.777266 8.883286 8.461273 6.301996 21 22 23 24 25 21 H 0.000000 22 H 5.819949 0.000000 23 H 2.426915 7.985447 0.000000 24 H 3.445114 8.132838 1.774231 0.000000 25 H 4.152880 9.107494 2.456499 3.057638 0.000000 26 H 5.927504 10.128013 4.170862 3.707987 2.329700 27 H 5.545138 9.659099 3.736547 2.637754 2.921193 28 H 5.755830 11.444671 3.461972 4.004055 3.481150 26 27 28 26 H 0.000000 27 H 1.622036 0.000000 28 H 4.520162 4.465115 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.281886 0.547765 0.405667 2 6 0 2.118480 -0.352005 -0.074789 3 6 0 4.613656 -0.081531 -0.012361 4 7 0 3.120110 1.909858 -0.091111 5 6 0 0.761192 0.161892 0.408740 6 8 0 4.886029 -1.212909 0.683694 7 8 0 5.348849 0.353618 -0.871374 8 16 0 -0.572008 -0.939772 -0.221237 9 6 0 -2.025778 0.009633 0.383064 10 6 0 -3.269400 -0.318820 -0.462081 11 6 0 -4.447312 0.529247 0.036553 12 7 0 -3.545474 -1.746600 -0.443004 13 8 0 -4.257360 1.852316 -0.194869 14 8 0 -5.432702 0.094627 0.590170 15 1 0 3.261644 0.575632 1.502285 16 1 0 2.288508 -1.373406 0.281405 17 1 0 2.129603 -0.387440 -1.172679 18 1 0 3.839457 2.505806 0.316841 19 1 0 3.316848 1.911536 -1.092741 20 1 0 0.736816 0.177307 1.505391 21 1 0 0.602683 1.182972 0.051543 22 1 0 5.729849 -1.556718 0.330978 23 1 0 -1.808049 1.079011 0.311308 24 1 0 -2.217492 -0.230039 1.436758 25 1 0 -3.059188 -0.019030 -1.495165 26 1 0 -4.287432 -1.960236 -1.107045 27 1 0 -3.918017 -2.000607 0.471848 28 1 0 -5.040435 2.310448 0.168145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7111356 0.1687755 0.1586329 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 989.1993093780 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.77129117 A.U. after 12 cycles Convg = 0.7121D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000778245 RMS 0.000167378 Step number 38 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.08D-01 RLast= 2.76D-01 DXMaxT set to 8.28D-01 Eigenvalues --- 0.00121 0.00182 0.00194 0.00295 0.00338 Eigenvalues --- 0.00411 0.00443 0.00605 0.00767 0.03108 Eigenvalues --- 0.03639 0.03700 0.03911 0.04459 0.04574 Eigenvalues --- 0.04604 0.04736 0.04816 0.04956 0.04962 Eigenvalues --- 0.05356 0.05587 0.05744 0.05915 0.06126 Eigenvalues --- 0.06520 0.06799 0.08164 0.10984 0.11176 Eigenvalues --- 0.12146 0.13655 0.13997 0.15912 0.16016 Eigenvalues --- 0.16097 0.16167 0.16593 0.16868 0.17667 Eigenvalues --- 0.18695 0.19533 0.19782 0.21880 0.22116 Eigenvalues --- 0.23188 0.23989 0.25233 0.25644 0.26083 Eigenvalues --- 0.26724 0.26984 0.27664 0.28301 0.28670 Eigenvalues --- 0.31610 0.33345 0.34266 0.34312 0.34371 Eigenvalues --- 0.34496 0.34536 0.34585 0.34633 0.35097 Eigenvalues --- 0.36150 0.37706 0.38097 0.44007 0.44034 Eigenvalues --- 0.44192 0.44293 0.48943 0.76823 0.91473 Eigenvalues --- 0.94315 1.01738 1.354001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.43578 -0.74310 0.30688 -0.42789 0.37929 DIIS coeff's: -0.07299 -0.06272 0.18475 Cosine: 0.945 > 0.500 Length: 2.423 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02658730 RMS(Int)= 0.00062681 Iteration 2 RMS(Cart)= 0.00087052 RMS(Int)= 0.00001434 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00001433 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92385 -0.00014 0.00064 -0.00090 -0.00026 2.92359 R2 2.89342 -0.00000 -0.00064 0.00032 -0.00031 2.89311 R3 2.75684 -0.00020 0.00033 -0.00047 -0.00014 2.75670 R4 2.07333 0.00013 0.00005 0.00001 0.00006 2.07339 R5 2.89080 0.00015 -0.00026 0.00031 0.00006 2.89085 R6 2.06927 0.00011 0.00017 0.00026 0.00043 2.06970 R7 2.07590 0.00001 -0.00020 -0.00001 -0.00020 2.07570 R8 2.56244 -0.00065 -0.00098 -0.00055 -0.00154 2.56090 R9 2.28943 0.00012 0.00023 0.00009 0.00032 2.28975 R10 1.92626 -0.00010 -0.00021 -0.00009 -0.00031 1.92595 R11 1.92898 -0.00003 -0.00002 -0.00016 -0.00018 1.92880 R12 3.47831 -0.00014 -0.00016 -0.00007 -0.00023 3.47808 R13 2.07309 -0.00001 0.00002 0.00002 0.00004 2.07313 R14 2.06605 -0.00008 -0.00002 0.00002 -0.00000 2.06605 R15 1.84637 -0.00072 -0.00069 0.00006 -0.00063 1.84574 R16 3.47422 -0.00019 -0.00025 -0.00008 -0.00033 3.47389 R17 2.90843 0.00016 -0.00157 0.00028 -0.00128 2.90715 R18 2.06675 -0.00007 0.00021 0.00009 0.00031 2.06705 R19 2.07394 -0.00004 -0.00022 -0.00014 -0.00036 2.07358 R20 2.90018 0.00012 -0.00051 0.00025 -0.00026 2.89992 R21 2.74833 -0.00029 0.00207 -0.00072 0.00135 2.74967 R22 2.07123 0.00008 -0.00018 0.00006 -0.00011 2.07112 R23 2.56345 -0.00069 -0.00037 -0.00070 -0.00107 2.56238 R24 2.28835 0.00005 0.00032 0.00009 0.00042 2.28877 R25 1.92446 0.00008 0.00013 0.00005 0.00018 1.92463 R26 1.92739 0.00002 0.00011 -0.00007 0.00005 1.92744 R27 1.84659 -0.00078 -0.00047 -0.00007 -0.00055 1.84604 A1 1.90734 0.00008 -0.00071 -0.00026 -0.00098 1.90637 A2 1.93247 0.00016 0.00006 0.00047 0.00052 1.93299 A3 1.88733 -0.00008 -0.00013 0.00019 0.00008 1.88741 A4 1.96841 -0.00018 -0.00013 -0.00054 -0.00070 1.96772 A5 1.87483 -0.00011 -0.00020 -0.00004 -0.00024 1.87459 A6 1.89083 0.00012 0.00115 0.00020 0.00134 1.89217 A7 1.95373 0.00016 -0.00055 0.00014 -0.00041 1.95332 A8 1.90147 -0.00000 0.00040 0.00033 0.00073 1.90220 A9 1.89810 -0.00000 -0.00046 0.00022 -0.00024 1.89786 A10 1.92656 -0.00016 -0.00023 -0.00027 -0.00050 1.92606 A11 1.91317 -0.00001 0.00030 -0.00018 0.00012 1.91329 A12 1.86862 0.00002 0.00057 -0.00024 0.00034 1.86896 A13 1.95788 0.00018 0.00079 0.00019 0.00096 1.95884 A14 2.18191 -0.00015 -0.00119 0.00029 -0.00093 2.18099 A15 2.14332 -0.00003 0.00045 -0.00048 -0.00006 2.14326 A16 1.90851 0.00000 0.00044 0.00010 0.00055 1.90905 A17 1.89052 -0.00010 -0.00021 -0.00076 -0.00097 1.88955 A18 1.82941 0.00008 0.00143 0.00001 0.00144 1.83085 A19 1.91071 -0.00008 0.00018 0.00014 0.00032 1.91103 A20 1.91815 0.00000 0.00040 -0.00026 0.00014 1.91829 A21 1.91677 0.00002 -0.00069 -0.00034 -0.00103 1.91574 A22 1.91183 0.00004 -0.00016 -0.00001 -0.00016 1.91166 A23 1.92000 -0.00000 -0.00022 0.00020 -0.00001 1.91999 A24 1.88626 0.00001 0.00049 0.00026 0.00075 1.88701 A25 1.85643 0.00013 0.00018 0.00050 0.00068 1.85711 A26 1.72254 -0.00014 -0.00062 -0.00017 -0.00079 1.72175 A27 1.92650 -0.00009 0.00031 -0.00011 0.00020 1.92669 A28 1.90281 -0.00001 -0.00061 -0.00012 -0.00073 1.90208 A29 1.91871 0.00002 0.00096 0.00037 0.00133 1.92005 A30 1.91081 0.00008 0.00016 -0.00002 0.00014 1.91095 A31 1.91714 -0.00002 -0.00026 -0.00018 -0.00043 1.91670 A32 1.88736 0.00002 -0.00058 0.00006 -0.00052 1.88683 A33 1.90058 0.00030 0.00241 0.00016 0.00261 1.90318 A34 1.93445 -0.00004 -0.00087 -0.00026 -0.00107 1.93338 A35 1.87993 -0.00000 0.00251 0.00053 0.00302 1.88295 A36 1.97419 -0.00019 -0.00272 -0.00048 -0.00318 1.97101 A37 1.87790 -0.00005 0.00056 0.00014 0.00063 1.87853 A38 1.89367 -0.00001 -0.00164 -0.00002 -0.00170 1.89197 A39 1.95634 0.00039 0.00131 0.00171 0.00297 1.95931 A40 2.18311 -0.00024 -0.00053 -0.00198 -0.00256 2.18055 A41 2.14361 -0.00014 -0.00055 0.00031 -0.00029 2.14332 A42 1.91314 0.00017 0.00118 0.00077 0.00196 1.91510 A43 1.90244 0.00016 0.00148 -0.00048 0.00101 1.90345 A44 1.84057 -0.00004 0.00218 0.00072 0.00292 1.84349 A45 1.85634 0.00009 0.00034 -0.00075 -0.00041 1.85593 D1 3.06129 -0.00011 -0.00485 -0.00083 -0.00568 3.05561 D2 0.92564 -0.00002 -0.00447 -0.00080 -0.00528 0.92036 D3 -1.10542 -0.00003 -0.00513 -0.00082 -0.00595 -1.11137 D4 -1.04342 -0.00017 -0.00552 -0.00137 -0.00689 -1.05031 D5 3.10412 -0.00007 -0.00514 -0.00135 -0.00649 3.09763 D6 1.07306 -0.00009 -0.00580 -0.00137 -0.00716 1.06589 D7 1.02559 0.00002 -0.00416 -0.00075 -0.00491 1.02068 D8 -1.11006 0.00011 -0.00379 -0.00072 -0.00451 -1.11457 D9 -3.14112 0.00010 -0.00444 -0.00074 -0.00518 3.13688 D10 -1.22114 0.00008 -0.01174 -0.00195 -0.01368 -1.23482 D11 1.90766 0.00005 -0.01425 -0.00182 -0.01606 1.89159 D12 2.90466 -0.00006 -0.01117 -0.00198 -0.01315 2.89151 D13 -0.24973 -0.00009 -0.01368 -0.00185 -0.01553 -0.26526 D14 0.82247 -0.00003 -0.01234 -0.00188 -0.01423 0.80824 D15 -2.33192 -0.00006 -0.01485 -0.00175 -0.01661 -2.34853 D16 3.03716 -0.00010 -0.02549 -0.00489 -0.03038 3.00678 D17 -1.26177 -0.00006 -0.02368 -0.00522 -0.02890 -1.29068 D18 -1.10261 -0.00000 -0.02649 -0.00527 -0.03176 -1.13438 D19 0.88164 0.00004 -0.02468 -0.00560 -0.03029 0.85135 D20 0.97028 -0.00017 -0.02609 -0.00551 -0.03160 0.93868 D21 2.95453 -0.00013 -0.02428 -0.00585 -0.03013 2.92441 D22 3.12618 0.00002 -0.00484 0.00085 -0.00399 3.12219 D23 -1.05646 0.00002 -0.00467 0.00077 -0.00390 -1.06036 D24 1.01642 0.00005 -0.00425 0.00072 -0.00353 1.01289 D25 -1.03574 0.00001 -0.00486 0.00118 -0.00369 -1.03942 D26 1.06481 0.00001 -0.00470 0.00110 -0.00360 1.06121 D27 3.13768 0.00004 -0.00427 0.00105 -0.00322 3.13446 D28 1.01843 -0.00007 -0.00411 0.00061 -0.00350 1.01493 D29 3.11898 -0.00007 -0.00395 0.00053 -0.00341 3.11556 D30 -1.09134 -0.00004 -0.00352 0.00049 -0.00304 -1.09437 D31 3.10821 0.00003 -0.00367 0.00099 -0.00267 3.10555 D32 -0.02091 0.00006 -0.00119 0.00086 -0.00034 -0.02125 D33 -3.05651 -0.00003 -0.00240 -0.00184 -0.00424 -3.06075 D34 1.12227 -0.00001 -0.00290 -0.00160 -0.00450 1.11776 D35 -0.94871 -0.00005 -0.00328 -0.00204 -0.00532 -0.95403 D36 2.72746 0.00006 0.00252 0.00411 0.00664 2.73410 D37 0.62797 0.00002 0.00253 0.00428 0.00681 0.63477 D38 -1.43815 -0.00001 0.00304 0.00406 0.00710 -1.43105 D39 -3.10494 -0.00011 -0.00806 -0.00247 -0.01054 -3.11547 D40 0.99583 -0.00005 -0.00582 -0.00179 -0.00761 0.98823 D41 -1.07327 -0.00001 -0.00485 -0.00193 -0.00677 -1.08004 D42 -1.01025 -0.00012 -0.00853 -0.00269 -0.01123 -1.02148 D43 3.09052 -0.00006 -0.00629 -0.00202 -0.00830 3.08222 D44 1.02142 -0.00003 -0.00532 -0.00216 -0.00747 1.01395 D45 1.05974 -0.00006 -0.00929 -0.00274 -0.01205 1.04769 D46 -1.12268 -0.00000 -0.00706 -0.00206 -0.00912 -1.13179 D47 3.09141 0.00003 -0.00609 -0.00221 -0.00828 3.08313 D48 1.16086 0.00029 0.08056 -0.00389 0.07669 1.23755 D49 -1.96442 -0.00009 0.07136 -0.00615 0.06522 -1.89920 D50 -2.96335 0.00032 0.07949 -0.00444 0.07503 -2.88832 D51 0.19455 -0.00005 0.07028 -0.00670 0.06356 0.25811 D52 -0.87211 0.00016 0.07607 -0.00467 0.07141 -0.80070 D53 2.28579 -0.00021 0.06686 -0.00693 0.05994 2.34573 D54 -3.00471 0.00009 -0.00944 -0.00762 -0.01708 -3.02180 D55 1.27207 -0.00004 -0.01356 -0.00864 -0.02221 1.24986 D56 1.13823 -0.00012 -0.01011 -0.00729 -0.01739 1.12084 D57 -0.86817 -0.00026 -0.01423 -0.00831 -0.02251 -0.89069 D58 -0.94395 0.00006 -0.00791 -0.00715 -0.01506 -0.95902 D59 -2.95036 -0.00008 -0.01202 -0.00816 -0.02019 -2.97054 D60 -3.12201 -0.00020 -0.01084 0.00025 -0.01057 -3.13258 D61 0.00369 0.00017 -0.00182 0.00243 0.00059 0.00429 Item Value Threshold Converged? Maximum Force 0.000778 0.002500 YES RMS Force 0.000167 0.001667 YES Maximum Displacement 0.145985 0.010000 NO RMS Displacement 0.026746 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547096 0.000000 3 C 1.530969 2.509451 0.000000 4 N 1.458782 2.474041 2.489709 0.000000 5 C 2.549613 1.529775 3.881768 2.982048 0.000000 6 O 2.398000 3.003012 1.355172 3.667947 4.359059 7 O 2.436807 3.393200 1.211685 2.827970 4.761873 8 S 4.178051 2.758061 5.259483 4.666323 1.840520 9 C 5.333244 4.184578 6.649810 5.509203 2.790072 10 C 6.665652 5.403650 7.900745 6.782121 4.151701 11 C 7.743280 6.630983 9.087123 7.707540 5.238827 12 N 7.246087 5.838597 8.330858 7.608542 4.781302 13 O 7.741354 6.805604 9.144525 7.452084 5.392743 14 O 8.699605 7.568537 10.038101 8.755329 6.168583 15 H 1.097191 2.157393 2.133699 2.083988 2.757591 16 H 2.166951 1.095236 2.673154 3.407965 2.169180 17 H 2.166079 1.098411 2.760075 2.722371 2.162256 18 H 2.038010 3.357631 2.734378 1.019170 3.861546 19 H 2.025597 2.769693 2.597810 1.020675 3.467529 20 H 2.798565 2.164891 4.169590 3.360018 1.097051 21 H 2.773132 2.160233 4.204490 2.625886 1.093304 22 H 3.228856 3.832085 1.880988 4.357607 5.258523 23 H 5.118217 4.198029 6.534023 5.018919 2.730383 24 H 5.643194 4.589138 6.977255 5.950693 3.170846 25 H 6.653591 5.390712 7.827607 6.634944 4.280193 26 H 8.120155 6.689853 9.167576 8.426863 5.684973 27 H 7.609920 6.252871 8.726109 8.052569 5.130107 28 H 8.573990 7.696057 10.008555 8.248260 6.248472 6 7 8 9 10 6 O 0.000000 7 O 2.254699 0.000000 8 S 5.548262 6.085994 0.000000 9 C 7.027753 7.482414 1.838304 0.000000 10 C 8.290983 8.650394 2.777911 1.538396 0.000000 11 C 9.522711 9.843817 4.153442 2.502440 1.534571 12 N 8.523645 9.133835 3.082801 2.464108 1.455065 13 O 9.748481 9.804224 4.661864 2.999846 2.402078 14 O 10.369720 10.858616 5.013524 3.389038 2.439374 15 H 2.545859 3.172000 4.467725 5.429067 6.874843 16 H 2.641651 3.687318 2.938450 4.530717 5.706520 17 H 3.437779 3.307215 2.915603 4.455332 5.450052 18 H 3.883402 2.914006 5.615284 6.361915 7.680117 19 H 3.911067 2.546154 4.924604 5.891485 7.018296 20 H 4.449343 5.189271 2.437426 2.982600 4.486678 21 H 4.948826 4.902388 2.441261 2.898921 4.188597 22 H 0.976726 2.288935 6.361399 7.912624 9.123712 23 H 7.088003 7.288073 2.425672 1.093836 2.164715 24 H 7.205226 7.921991 2.442115 1.097293 2.171497 25 H 8.345004 8.445858 2.948001 2.145567 1.095989 26 H 9.389225 9.910924 3.956256 3.350056 2.038363 27 H 8.813220 9.617773 3.553398 2.751370 2.031451 28 H 10.605963 10.681264 5.571710 3.837813 3.232888 11 12 13 14 15 11 C 0.000000 12 N 2.492403 0.000000 13 O 1.355954 3.669548 0.000000 14 O 1.211163 2.832164 2.254985 0.000000 15 H 7.845819 7.442631 7.881180 8.713460 0.000000 16 H 7.005144 5.883362 7.367394 7.833572 2.499705 17 H 6.759103 5.875651 6.888843 7.767338 3.059888 18 H 8.520805 8.541996 8.199133 9.549268 2.328121 19 H 8.014044 7.829115 7.725897 9.117231 2.917248 20 H 5.397471 5.074416 5.604377 6.193446 2.555154 21 H 5.103446 5.100759 4.981687 6.139666 3.082077 22 H 10.397913 9.306579 10.628134 11.255218 3.462404 23 H 2.717557 3.401267 2.684816 3.748906 5.227524 24 H 2.736307 2.758757 3.397383 3.294700 5.529143 25 H 2.138917 2.079728 2.550681 3.175270 7.025553 26 H 2.735373 1.018473 3.885868 2.908989 8.379903 27 H 2.627975 1.019957 3.938286 2.588124 7.666599 28 H 1.880988 4.358096 0.976884 2.288320 8.649870 16 17 18 19 20 16 H 0.000000 17 H 1.764328 0.000000 18 H 4.177926 3.678879 0.000000 19 H 3.714478 2.602342 1.617233 0.000000 20 H 2.510614 3.071021 4.048209 4.076119 0.000000 21 H 3.070246 2.509604 3.493588 3.064403 1.773357 22 H 3.449078 4.082977 4.489911 4.444003 5.410096 23 H 4.775362 4.458107 5.812154 5.413367 2.951336 24 H 4.785233 5.069692 6.721445 6.477059 2.974743 25 H 5.806945 5.226068 7.566353 6.718255 4.845936 26 H 6.749840 6.615741 9.378791 8.571665 6.049345 27 H 6.207785 6.445623 8.940455 8.380998 5.212756 28 H 8.252543 7.825046 8.942742 8.560659 6.364539 21 22 23 24 25 21 H 0.000000 22 H 5.819736 0.000000 23 H 2.429681 7.987017 0.000000 24 H 3.442961 8.125421 1.773871 0.000000 25 H 4.162855 9.126627 2.455932 3.058167 0.000000 26 H 5.934396 10.138377 4.172633 3.707159 2.335736 27 H 5.528849 9.626698 3.731037 2.628255 2.922527 28 H 5.821127 11.502454 3.518358 4.051079 3.462934 26 27 28 26 H 0.000000 27 H 1.623931 0.000000 28 H 4.484160 4.477821 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.283971 0.547671 0.408742 2 6 0 2.121268 -0.347586 -0.081302 3 6 0 4.615625 -0.083001 -0.006971 4 7 0 3.128345 1.912209 -0.083051 5 6 0 0.763647 0.162336 0.405582 6 8 0 4.891338 -1.208617 0.695498 7 8 0 5.347200 0.346499 -0.872134 8 16 0 -0.570139 -0.928711 -0.241059 9 6 0 -2.022275 0.012536 0.379194 10 6 0 -3.268701 -0.308191 -0.463550 11 6 0 -4.451221 0.520441 0.055989 12 7 0 -3.536197 -1.738455 -0.465728 13 8 0 -4.321833 1.838548 -0.234639 14 8 0 -5.398924 0.072205 0.662504 15 1 0 3.259391 0.569625 1.505439 16 1 0 2.290034 -1.372571 0.265781 17 1 0 2.133755 -0.372569 -1.179358 18 1 0 3.828538 2.510787 0.353002 19 1 0 3.357485 1.921842 -1.077626 20 1 0 0.736635 0.164035 1.502299 21 1 0 0.608384 1.187927 0.060081 22 1 0 5.733439 -1.554989 0.342108 23 1 0 -1.805365 1.082858 0.317232 24 1 0 -2.210086 -0.237042 1.431092 25 1 0 -3.068946 0.008004 -1.493749 26 1 0 -4.291879 -1.945866 -1.116275 27 1 0 -3.881660 -2.014087 0.453507 28 1 0 -5.108683 2.280833 0.138929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7099439 0.1683642 0.1585136 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 988.8904482214 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.77130140 A.U. after 11 cycles Convg = 0.7525D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000596212 RMS 0.000151171 Step number 39 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.30D-01 RLast= 1.98D-01 DXMaxT set to 8.28D-01 Eigenvalues --- 0.00117 0.00177 0.00200 0.00283 0.00308 Eigenvalues --- 0.00343 0.00438 0.00611 0.00749 0.02991 Eigenvalues --- 0.03583 0.03777 0.04137 0.04438 0.04521 Eigenvalues --- 0.04600 0.04773 0.04926 0.04957 0.04993 Eigenvalues --- 0.05359 0.05669 0.05744 0.05874 0.05948 Eigenvalues --- 0.06373 0.07193 0.08158 0.10984 0.11171 Eigenvalues --- 0.12133 0.13664 0.14004 0.15933 0.16018 Eigenvalues --- 0.16137 0.16169 0.16573 0.16784 0.18287 Eigenvalues --- 0.18713 0.19415 0.20111 0.21854 0.22087 Eigenvalues --- 0.23280 0.23398 0.25276 0.25645 0.26015 Eigenvalues --- 0.26448 0.26909 0.27772 0.28286 0.28817 Eigenvalues --- 0.31190 0.33252 0.34241 0.34296 0.34378 Eigenvalues --- 0.34489 0.34536 0.34612 0.34653 0.35074 Eigenvalues --- 0.36090 0.37676 0.38157 0.44020 0.44034 Eigenvalues --- 0.44185 0.44298 0.48968 0.76828 0.91342 Eigenvalues --- 0.94315 1.01495 1.267031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.93961 0.64611 -0.87304 0.11879 0.08943 DIIS coeff's: 0.11700 -0.02953 -0.04747 0.03909 Cosine: 0.968 > 0.500 Length: 0.898 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01269233 RMS(Int)= 0.00016798 Iteration 2 RMS(Cart)= 0.00022355 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92359 -0.00001 -0.00080 0.00026 -0.00054 2.92305 R2 2.89311 0.00005 0.00020 0.00030 0.00050 2.89361 R3 2.75670 -0.00008 0.00014 -0.00029 -0.00015 2.75655 R4 2.07339 0.00005 0.00051 -0.00030 0.00021 2.07360 R5 2.89085 0.00010 -0.00009 0.00037 0.00028 2.89113 R6 2.06970 0.00002 0.00024 -0.00003 0.00021 2.06991 R7 2.07570 0.00003 -0.00002 0.00005 0.00002 2.07572 R8 2.56090 -0.00019 -0.00006 -0.00005 -0.00011 2.56079 R9 2.28975 0.00007 0.00002 0.00007 0.00008 2.28984 R10 1.92595 -0.00002 -0.00021 0.00008 -0.00013 1.92583 R11 1.92880 0.00005 0.00000 0.00003 0.00003 1.92883 R12 3.47808 -0.00011 0.00005 -0.00021 -0.00017 3.47791 R13 2.07313 -0.00001 0.00001 0.00001 0.00002 2.07315 R14 2.06605 -0.00005 0.00001 -0.00003 -0.00002 2.06603 R15 1.84574 -0.00040 -0.00007 -0.00006 -0.00013 1.84561 R16 3.47389 -0.00015 0.00009 -0.00023 -0.00014 3.47375 R17 2.90715 0.00013 0.00039 0.00046 0.00086 2.90800 R18 2.06705 0.00010 -0.00032 0.00009 -0.00024 2.06682 R19 2.07358 0.00007 0.00026 -0.00000 0.00026 2.07385 R20 2.89992 -0.00000 0.00031 0.00041 0.00072 2.90064 R21 2.74967 -0.00055 -0.00138 -0.00060 -0.00199 2.74769 R22 2.07112 -0.00006 0.00039 0.00001 0.00040 2.07151 R23 2.56238 -0.00055 -0.00013 -0.00011 -0.00024 2.56214 R24 2.28877 0.00005 -0.00024 0.00011 -0.00013 2.28864 R25 1.92463 -0.00007 0.00010 -0.00014 -0.00004 1.92459 R26 1.92744 -0.00006 0.00017 -0.00028 -0.00010 1.92733 R27 1.84604 -0.00048 -0.00010 -0.00020 -0.00030 1.84574 A1 1.90637 0.00004 0.00066 -0.00051 0.00015 1.90652 A2 1.93299 0.00012 0.00033 0.00024 0.00056 1.93355 A3 1.88741 -0.00005 -0.00033 0.00034 0.00003 1.88744 A4 1.96772 -0.00014 0.00033 -0.00085 -0.00053 1.96718 A5 1.87459 -0.00005 -0.00191 0.00064 -0.00128 1.87331 A6 1.89217 0.00007 0.00085 0.00020 0.00104 1.89321 A7 1.95332 0.00010 -0.00003 0.00022 0.00019 1.95351 A8 1.90220 -0.00001 0.00024 0.00008 0.00032 1.90252 A9 1.89786 0.00001 0.00044 -0.00004 0.00040 1.89826 A10 1.92606 -0.00009 -0.00041 -0.00021 -0.00062 1.92544 A11 1.91329 -0.00002 0.00001 -0.00008 -0.00007 1.91322 A12 1.86896 0.00001 -0.00025 0.00002 -0.00023 1.86873 A13 1.95884 0.00005 0.00095 -0.00029 0.00066 1.95949 A14 2.18099 -0.00010 -0.00133 0.00062 -0.00072 2.18027 A15 2.14326 0.00005 0.00041 -0.00035 0.00005 2.14331 A16 1.90905 -0.00001 0.00009 0.00015 0.00024 1.90929 A17 1.88955 0.00001 -0.00032 0.00010 -0.00022 1.88933 A18 1.83085 0.00003 0.00083 0.00004 0.00087 1.83172 A19 1.91103 -0.00008 -0.00024 0.00022 -0.00003 1.91100 A20 1.91829 0.00001 0.00014 -0.00013 0.00001 1.91830 A21 1.91574 0.00002 0.00007 -0.00030 -0.00023 1.91551 A22 1.91166 0.00003 0.00025 -0.00019 0.00006 1.91172 A23 1.91999 0.00001 -0.00018 0.00008 -0.00010 1.91989 A24 1.88701 0.00001 -0.00004 0.00032 0.00028 1.88729 A25 1.85711 0.00007 -0.00038 0.00061 0.00023 1.85734 A26 1.72175 -0.00018 0.00029 -0.00034 -0.00005 1.72170 A27 1.92669 -0.00000 -0.00018 0.00025 0.00007 1.92676 A28 1.90208 0.00002 0.00045 -0.00009 0.00036 1.90244 A29 1.92005 -0.00004 -0.00055 -0.00023 -0.00078 1.91927 A30 1.91095 -0.00005 -0.00044 0.00019 -0.00025 1.91070 A31 1.91670 0.00002 0.00047 -0.00024 0.00022 1.91693 A32 1.88683 0.00005 0.00027 0.00012 0.00039 1.88722 A33 1.90318 -0.00060 -0.00008 -0.00043 -0.00051 1.90267 A34 1.93338 0.00013 0.00086 0.00029 0.00116 1.93454 A35 1.88295 0.00001 -0.00161 -0.00022 -0.00183 1.88112 A36 1.97101 0.00039 0.00203 -0.00003 0.00201 1.97302 A37 1.87853 0.00008 -0.00217 0.00046 -0.00170 1.87683 A38 1.89197 -0.00002 0.00068 -0.00007 0.00061 1.89258 A39 1.95931 -0.00051 -0.00087 -0.00047 -0.00133 1.95798 A40 2.18055 0.00034 0.00087 0.00031 0.00119 2.18174 A41 2.14332 0.00017 -0.00003 0.00015 0.00013 2.14345 A42 1.91510 0.00001 -0.00094 0.00065 -0.00029 1.91481 A43 1.90345 -0.00001 0.00037 0.00019 0.00056 1.90401 A44 1.84349 -0.00005 -0.00163 -0.00010 -0.00172 1.84177 A45 1.85593 0.00017 0.00084 -0.00020 0.00064 1.85658 D1 3.05561 -0.00005 -0.00361 0.00135 -0.00225 3.05336 D2 0.92036 0.00001 -0.00322 0.00141 -0.00182 0.91854 D3 -1.11137 0.00000 -0.00331 0.00136 -0.00195 -1.11332 D4 -1.05031 -0.00011 -0.00253 0.00009 -0.00244 -1.05275 D5 3.09763 -0.00005 -0.00215 0.00014 -0.00201 3.09562 D6 1.06589 -0.00006 -0.00223 0.00010 -0.00213 1.06376 D7 1.02068 0.00002 -0.00151 0.00068 -0.00083 1.01985 D8 -1.11457 0.00007 -0.00113 0.00074 -0.00039 -1.11496 D9 3.13688 0.00006 -0.00121 0.00069 -0.00052 3.13636 D10 -1.23482 0.00005 -0.00115 -0.00210 -0.00324 -1.23807 D11 1.89159 0.00004 -0.00090 -0.00291 -0.00381 1.88778 D12 2.89151 -0.00003 -0.00226 -0.00145 -0.00371 2.88781 D13 -0.26526 -0.00005 -0.00201 -0.00226 -0.00427 -0.26953 D14 0.80824 -0.00001 -0.00221 -0.00162 -0.00384 0.80440 D15 -2.34853 -0.00003 -0.00197 -0.00243 -0.00441 -2.35294 D16 3.00678 -0.00003 -0.00527 -0.00217 -0.00743 2.99935 D17 -1.29068 0.00001 -0.00441 -0.00199 -0.00640 -1.29708 D18 -1.13438 0.00001 -0.00394 -0.00326 -0.00720 -1.14158 D19 0.85135 0.00005 -0.00309 -0.00308 -0.00617 0.84518 D20 0.93868 -0.00008 -0.00558 -0.00285 -0.00843 0.93025 D21 2.92441 -0.00004 -0.00473 -0.00267 -0.00740 2.91701 D22 3.12219 0.00002 -0.00103 -0.00075 -0.00178 3.12041 D23 -1.06036 0.00001 -0.00079 -0.00093 -0.00171 -1.06207 D24 1.01289 0.00004 -0.00070 -0.00079 -0.00149 1.01140 D25 -1.03942 0.00001 -0.00104 -0.00063 -0.00167 -1.04110 D26 1.06121 0.00000 -0.00080 -0.00081 -0.00161 1.05960 D27 3.13446 0.00003 -0.00071 -0.00068 -0.00139 3.13307 D28 1.01493 -0.00005 -0.00158 -0.00078 -0.00236 1.01257 D29 3.11556 -0.00005 -0.00133 -0.00096 -0.00230 3.11327 D30 -1.09437 -0.00003 -0.00125 -0.00083 -0.00208 -1.09645 D31 3.10555 0.00003 0.00070 -0.00018 0.00052 3.10607 D32 -0.02125 0.00005 0.00049 0.00059 0.00108 -0.02017 D33 -3.06075 -0.00001 0.00255 -0.00166 0.00088 -3.05986 D34 1.11776 0.00001 0.00237 -0.00152 0.00085 1.11861 D35 -0.95403 -0.00003 0.00237 -0.00184 0.00052 -0.95351 D36 2.73410 0.00001 -0.00169 0.00734 0.00565 2.73975 D37 0.63477 0.00006 -0.00131 0.00700 0.00569 0.64046 D38 -1.43105 0.00001 -0.00159 0.00705 0.00546 -1.42559 D39 -3.11547 0.00011 0.00435 -0.00374 0.00061 -3.11487 D40 0.98823 -0.00005 0.00122 -0.00360 -0.00238 0.98584 D41 -1.08004 -0.00010 0.00088 -0.00355 -0.00267 -1.08271 D42 -1.02148 0.00011 0.00451 -0.00357 0.00094 -1.02055 D43 3.08222 -0.00006 0.00137 -0.00343 -0.00205 3.08016 D44 1.01395 -0.00011 0.00103 -0.00337 -0.00234 1.01161 D45 1.04769 0.00015 0.00485 -0.00346 0.00139 1.04908 D46 -1.13179 -0.00001 0.00171 -0.00331 -0.00160 -1.13339 D47 3.08313 -0.00007 0.00137 -0.00326 -0.00189 3.08124 D48 1.23755 -0.00035 -0.04134 -0.00120 -0.04254 1.19501 D49 -1.89920 -0.00001 -0.03969 -0.00037 -0.04006 -1.93926 D50 -2.88832 -0.00035 -0.03886 -0.00117 -0.04003 -2.92835 D51 0.25811 -0.00001 -0.03720 -0.00034 -0.03754 0.22057 D52 -0.80070 -0.00008 -0.03822 -0.00097 -0.03919 -0.83989 D53 2.34573 0.00025 -0.03656 -0.00014 -0.03670 2.30903 D54 -3.02180 -0.00018 -0.00404 -0.00354 -0.00757 -3.02937 D55 1.24986 -0.00012 -0.00179 -0.00388 -0.00567 1.24419 D56 1.12084 0.00022 -0.00606 -0.00317 -0.00923 1.11161 D57 -0.89069 0.00028 -0.00381 -0.00351 -0.00732 -0.89801 D58 -0.95902 -0.00011 -0.00508 -0.00368 -0.00876 -0.96777 D59 -2.97054 -0.00005 -0.00283 -0.00402 -0.00685 -2.97739 D60 -3.13258 0.00038 0.00233 0.00169 0.00402 -3.12857 D61 0.00429 0.00005 0.00072 0.00088 0.00160 0.00589 Item Value Threshold Converged? Maximum Force 0.000596 0.002500 YES RMS Force 0.000151 0.001667 YES Maximum Displacement 0.068900 0.010000 NO RMS Displacement 0.012693 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546811 0.000000 3 C 1.531233 2.509568 0.000000 4 N 1.458702 2.474217 2.489423 0.000000 5 C 2.549661 1.529921 3.882044 2.984036 0.000000 6 O 2.398703 3.005671 1.355114 3.667632 4.360494 7 O 2.436638 3.391460 1.211729 2.827320 4.761193 8 S 4.177848 2.758072 5.259589 4.666870 1.840433 9 C 5.332999 4.184490 6.649864 5.510407 2.789889 10 C 6.667400 5.405282 7.902789 6.786222 4.153391 11 C 7.744392 6.632094 9.088635 7.711021 5.239863 12 N 7.245617 5.838291 8.330500 7.610236 4.780888 13 O 7.714812 6.783208 9.121399 7.429171 5.366447 14 O 8.717912 7.584437 10.055267 8.774259 6.186372 15 H 1.097301 2.157245 2.133047 2.084760 2.757323 16 H 2.167019 1.095347 2.672746 3.408246 2.168942 17 H 2.166136 1.098424 2.761453 2.722041 2.162344 18 H 2.038055 3.357279 2.737352 1.019103 3.860267 19 H 2.025384 2.772933 2.594677 1.020692 3.474516 20 H 2.799525 2.165038 4.169709 3.363960 1.097061 21 H 2.772412 2.160188 4.204827 2.627435 1.093294 22 H 3.229469 3.834365 1.881042 4.357129 5.259879 23 H 5.120248 4.199723 6.536244 5.022132 2.732866 24 H 5.639539 4.586171 6.973898 5.948561 3.166977 25 H 6.656689 5.393650 7.831422 6.640048 4.283136 26 H 8.123904 6.694112 9.172280 8.432829 5.687936 27 H 7.603047 6.246174 8.718721 8.048931 5.123761 28 H 8.549283 7.675769 9.986757 8.226734 6.225280 6 7 8 9 10 6 O 0.000000 7 O 2.254719 0.000000 8 S 5.551375 6.083815 0.000000 9 C 7.029724 7.480941 1.838230 0.000000 10 C 8.294497 8.651099 2.778267 1.538849 0.000000 11 C 9.525358 9.844334 4.153773 2.502667 1.534953 12 N 8.525248 9.131819 3.082569 2.464613 1.454014 13 O 9.724612 9.783596 4.644214 2.974193 2.401234 14 O 10.389762 10.872441 5.025860 3.405758 2.440407 15 H 2.544158 3.172213 4.468027 5.429142 6.876267 16 H 2.644661 3.684859 2.938859 4.530889 5.707249 17 H 3.442454 3.305754 2.914343 4.454260 5.451389 18 H 3.883939 2.920218 5.613609 6.359319 7.680921 19 H 3.908882 2.540220 4.930366 5.898651 7.029315 20 H 4.449118 5.189295 2.437403 2.982949 4.487506 21 H 4.949751 4.902347 2.441096 2.898365 4.191790 22 H 0.976657 2.289146 6.364290 7.914510 9.127280 23 H 7.091941 7.288700 2.425801 1.093712 2.164837 24 H 7.203522 7.917548 2.441541 1.097432 2.172161 25 H 8.350627 8.448118 2.948349 2.144748 1.096198 26 H 9.395640 9.914495 3.959538 3.350665 2.037223 27 H 8.806883 9.609269 3.548288 2.749633 2.030875 28 H 10.583465 10.661615 5.556987 3.817867 3.232550 11 12 13 14 15 11 C 0.000000 12 N 2.493517 0.000000 13 O 1.355826 3.673379 0.000000 14 O 1.211096 2.831560 2.254892 0.000000 15 H 7.846621 7.441775 7.849131 8.735282 0.000000 16 H 7.005710 5.882152 7.344541 7.849893 2.500009 17 H 6.759888 5.875296 6.872953 7.778181 3.060010 18 H 8.520205 8.540729 8.169688 9.565424 2.326281 19 H 8.024552 7.837352 7.715744 9.139433 2.917176 20 H 5.398107 5.072478 5.571313 6.215979 2.555837 21 H 5.105357 5.101864 4.956492 6.156449 3.080482 22 H 10.400680 9.308196 10.606194 11.274228 3.460911 23 H 2.716913 3.401049 2.651659 3.764697 5.230546 24 H 2.737286 2.760668 3.363484 3.322057 5.525474 25 H 2.138128 2.079418 2.562722 3.166329 7.028293 26 H 2.732418 1.018449 3.899579 2.889433 8.382217 27 H 2.632899 1.019902 3.937887 2.601754 7.659073 28 H 1.881195 4.362533 0.976723 2.288855 8.619990 16 17 18 19 20 16 H 0.000000 17 H 1.764280 0.000000 18 H 4.177924 3.679924 0.000000 19 H 3.716397 2.605981 1.617735 0.000000 20 H 2.509699 3.071100 4.047702 4.083487 0.000000 21 H 3.070007 2.510270 3.491173 3.072883 1.773540 22 H 3.451337 4.087533 4.491444 4.440878 5.409742 23 H 4.777492 4.457868 5.811437 5.422150 2.956285 24 H 4.782956 5.066386 6.714603 6.480593 2.970518 25 H 5.808980 5.228734 7.568923 6.730716 4.848105 26 H 6.752936 6.621152 9.381786 8.585302 6.049367 27 H 6.199579 6.439432 8.933222 8.383824 5.204410 28 H 8.231947 7.810442 8.914116 8.551201 6.335162 21 22 23 24 25 21 H 0.000000 22 H 5.820900 0.000000 23 H 2.431091 7.990757 0.000000 24 H 3.438215 8.123714 1.774132 0.000000 25 H 4.167572 9.132446 2.453678 3.057893 0.000000 26 H 5.939110 10.145287 4.172256 3.707353 2.338232 27 H 5.524790 9.620262 3.729994 2.627632 2.922875 28 H 5.798579 11.481625 3.492461 4.023322 3.471269 26 27 28 26 H 0.000000 27 H 1.622805 0.000000 28 H 4.495761 4.480319 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.283240 0.549513 0.404403 2 6 0 2.120551 -0.348107 -0.080423 3 6 0 4.615177 -0.085252 -0.005098 4 7 0 3.130228 1.910658 -0.097277 5 6 0 0.762807 0.164567 0.403677 6 8 0 4.891840 -1.203740 0.708187 7 8 0 5.345834 0.335947 -0.875167 8 16 0 -0.571122 -0.928265 -0.239398 9 6 0 -2.023033 0.017099 0.374875 10 6 0 -3.271068 -0.312531 -0.462865 11 6 0 -4.453050 0.520831 0.051435 12 7 0 -3.536479 -1.742096 -0.455203 13 8 0 -4.297835 1.842878 -0.206182 14 8 0 -5.418771 0.073873 0.629677 15 1 0 3.258292 0.578292 1.501043 16 1 0 2.288682 -1.371282 0.272605 17 1 0 2.132750 -0.379731 -1.178324 18 1 0 3.825942 2.512949 0.340671 19 1 0 3.366773 1.913859 -1.090175 20 1 0 0.735163 0.170714 1.500373 21 1 0 0.608427 1.188746 0.053655 22 1 0 5.734169 -1.552937 0.358326 23 1 0 -1.807708 1.086989 0.302929 24 1 0 -2.208183 -0.223818 1.429406 25 1 0 -3.072697 -0.002280 -1.495359 26 1 0 -4.298142 -1.953495 -1.097401 27 1 0 -3.874427 -2.013703 0.467954 28 1 0 -5.083623 2.289625 0.163875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7134396 0.1683931 0.1584929 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 988.9785610746 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1083.77132202 A.U. after 11 cycles Convg = 0.4801D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000357998 RMS 0.000075277 Step number 40 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.02D-01 DXMaxT set to 8.28D-01 Eigenvalues --- 0.00113 0.00175 0.00202 0.00271 0.00306 Eigenvalues --- 0.00344 0.00431 0.00613 0.00743 0.03007 Eigenvalues --- 0.03472 0.03764 0.04034 0.04431 0.04558 Eigenvalues --- 0.04657 0.04769 0.04941 0.04961 0.04995 Eigenvalues --- 0.05367 0.05613 0.05740 0.05779 0.05939 Eigenvalues --- 0.06394 0.06858 0.08106 0.10983 0.11152 Eigenvalues --- 0.12142 0.13653 0.14014 0.15896 0.16017 Eigenvalues --- 0.16080 0.16195 0.16584 0.16797 0.17620 Eigenvalues --- 0.18710 0.19398 0.19659 0.22015 0.22165 Eigenvalues --- 0.23164 0.23440 0.25254 0.25643 0.26082 Eigenvalues --- 0.26502 0.27030 0.27462 0.28290 0.28802 Eigenvalues --- 0.31149 0.33357 0.34232 0.34293 0.34383 Eigenvalues --- 0.34493 0.34544 0.34597 0.34687 0.35132 Eigenvalues --- 0.35958 0.37673 0.37945 0.44020 0.44034 Eigenvalues --- 0.44220 0.44294 0.48656 0.76822 0.90745 Eigenvalues --- 0.94342 1.01239 1.217271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.51005 -0.47143 -0.12422 0.01573 0.03474 DIIS coeff's: 0.07851 -0.03004 0.00306 -0.05325 0.03685 Cosine: 0.905 > 0.500 Length: 1.009 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00383071 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92305 0.00006 -0.00029 0.00019 -0.00010 2.92295 R2 2.89361 -0.00004 0.00029 -0.00005 0.00024 2.89385 R3 2.75655 -0.00007 -0.00022 0.00010 -0.00011 2.75643 R4 2.07360 -0.00002 0.00009 -0.00017 -0.00008 2.07352 R5 2.89113 0.00004 0.00020 -0.00003 0.00018 2.89131 R6 2.06991 -0.00002 0.00007 -0.00007 0.00000 2.06991 R7 2.07572 0.00001 0.00007 -0.00006 0.00001 2.07573 R8 2.56079 -0.00022 -0.00013 -0.00015 -0.00028 2.56051 R9 2.28984 0.00004 0.00009 -0.00001 0.00007 2.28991 R10 1.92583 0.00000 -0.00005 0.00003 -0.00003 1.92580 R11 1.92883 0.00001 0.00001 -0.00003 -0.00001 1.92882 R12 3.47791 -0.00010 -0.00016 -0.00019 -0.00035 3.47756 R13 2.07315 -0.00001 0.00002 -0.00002 -0.00001 2.07314 R14 2.06603 -0.00003 -0.00000 0.00000 0.00000 2.06603 R15 1.84561 -0.00034 -0.00006 -0.00021 -0.00027 1.84534 R16 3.47375 -0.00014 -0.00014 -0.00024 -0.00038 3.47337 R17 2.90800 0.00002 0.00041 -0.00007 0.00033 2.90834 R18 2.06682 0.00002 -0.00003 -0.00003 -0.00006 2.06676 R19 2.07385 0.00003 0.00007 0.00004 0.00011 2.07396 R20 2.90064 -0.00004 0.00026 -0.00011 0.00015 2.90080 R21 2.74769 -0.00018 -0.00074 -0.00008 -0.00082 2.74687 R22 2.07151 -0.00003 0.00001 0.00003 0.00004 2.07155 R23 2.56214 -0.00032 -0.00024 -0.00020 -0.00044 2.56170 R24 2.28864 0.00001 0.00002 -0.00003 -0.00001 2.28863 R25 1.92459 -0.00002 -0.00006 0.00002 -0.00003 1.92456 R26 1.92733 -0.00001 -0.00009 0.00006 -0.00004 1.92730 R27 1.84574 -0.00036 -0.00014 -0.00020 -0.00034 1.84540 A1 1.90652 -0.00003 0.00003 -0.00041 -0.00039 1.90613 A2 1.93355 0.00008 0.00028 -0.00005 0.00022 1.93377 A3 1.88744 -0.00002 0.00009 -0.00001 0.00009 1.88752 A4 1.96718 -0.00007 -0.00061 0.00027 -0.00035 1.96684 A5 1.87331 0.00003 -0.00037 0.00048 0.00012 1.87343 A6 1.89321 0.00001 0.00060 -0.00027 0.00033 1.89354 A7 1.95351 0.00005 0.00015 -0.00006 0.00009 1.95360 A8 1.90252 -0.00002 0.00017 -0.00021 -0.00004 1.90247 A9 1.89826 0.00000 0.00029 -0.00011 0.00018 1.89845 A10 1.92544 -0.00003 -0.00043 0.00021 -0.00022 1.92522 A11 1.91322 -0.00001 -0.00004 0.00001 -0.00004 1.91319 A12 1.86873 0.00001 -0.00014 0.00017 0.00003 1.86876 A13 1.95949 -0.00007 0.00023 -0.00023 0.00000 1.95949 A14 2.18027 0.00003 -0.00020 0.00009 -0.00011 2.18016 A15 2.14331 0.00004 -0.00004 0.00014 0.00010 2.14341 A16 1.90929 -0.00000 0.00003 0.00012 0.00015 1.90944 A17 1.88933 0.00003 -0.00012 0.00003 -0.00008 1.88925 A18 1.83172 -0.00001 0.00026 -0.00009 0.00018 1.83190 A19 1.91100 -0.00006 -0.00003 -0.00007 -0.00010 1.91091 A20 1.91830 0.00001 -0.00003 -0.00000 -0.00003 1.91827 A21 1.91551 0.00002 -0.00015 0.00011 -0.00004 1.91547 A22 1.91172 0.00002 -0.00001 -0.00005 -0.00005 1.91167 A23 1.91989 0.00001 -0.00002 0.00008 0.00007 1.91995 A24 1.88729 -0.00000 0.00023 -0.00006 0.00016 1.88746 A25 1.85734 0.00002 0.00011 0.00003 0.00015 1.85748 A26 1.72170 -0.00020 -0.00023 -0.00046 -0.00070 1.72101 A27 1.92676 -0.00007 0.00002 -0.00021 -0.00019 1.92657 A28 1.90244 0.00004 0.00008 0.00014 0.00022 1.90266 A29 1.91927 0.00001 -0.00019 0.00011 -0.00009 1.91918 A30 1.91070 -0.00002 -0.00027 -0.00019 -0.00046 1.91024 A31 1.91693 0.00004 0.00007 0.00016 0.00023 1.91716 A32 1.88722 0.00002 0.00029 -0.00001 0.00029 1.88751 A33 1.90267 -0.00022 -0.00067 -0.00064 -0.00130 1.90137 A34 1.93454 0.00003 0.00034 -0.00003 0.00031 1.93485 A35 1.88112 0.00002 -0.00038 0.00001 -0.00037 1.88075 A36 1.97302 0.00014 0.00056 0.00017 0.00073 1.97375 A37 1.87683 0.00004 -0.00023 0.00033 0.00010 1.87693 A38 1.89258 -0.00002 0.00032 0.00018 0.00050 1.89308 A39 1.95798 -0.00014 -0.00027 -0.00009 -0.00035 1.95763 A40 2.18174 0.00008 0.00010 0.00007 0.00018 2.18191 A41 2.14345 0.00006 0.00015 0.00002 0.00017 2.14362 A42 1.91481 -0.00000 0.00021 -0.00015 0.00006 1.91487 A43 1.90401 0.00002 0.00030 0.00014 0.00044 1.90445 A44 1.84177 0.00000 -0.00016 0.00017 0.00001 1.84178 A45 1.85658 0.00009 0.00043 0.00018 0.00061 1.85719 D1 3.05336 -0.00000 -0.00042 -0.00001 -0.00043 3.05293 D2 0.91854 0.00002 -0.00009 -0.00009 -0.00018 0.91836 D3 -1.11332 0.00002 -0.00018 -0.00011 -0.00030 -1.11361 D4 -1.05275 -0.00006 -0.00101 0.00002 -0.00099 -1.05374 D5 3.09562 -0.00003 -0.00068 -0.00006 -0.00074 3.09488 D6 1.06376 -0.00003 -0.00077 -0.00009 -0.00086 1.06290 D7 1.01985 -0.00001 -0.00006 -0.00035 -0.00041 1.01944 D8 -1.11496 0.00002 0.00027 -0.00043 -0.00016 -1.11512 D9 3.13636 0.00001 0.00018 -0.00045 -0.00027 3.13608 D10 -1.23807 0.00002 -0.00028 -0.00121 -0.00148 -1.23955 D11 1.88778 0.00002 -0.00028 -0.00147 -0.00174 1.88604 D12 2.88781 -0.00002 -0.00021 -0.00103 -0.00124 2.88657 D13 -0.26953 -0.00002 -0.00021 -0.00129 -0.00150 -0.27104 D14 0.80440 -0.00000 -0.00034 -0.00117 -0.00152 0.80288 D15 -2.35294 -0.00000 -0.00034 -0.00143 -0.00178 -2.35472 D16 2.99935 0.00001 -0.00223 0.00021 -0.00202 2.99733 D17 -1.29708 0.00002 -0.00197 0.00019 -0.00178 -1.29886 D18 -1.14158 -0.00001 -0.00244 -0.00017 -0.00261 -1.14419 D19 0.84518 -0.00000 -0.00218 -0.00019 -0.00237 0.84281 D20 0.93025 -0.00001 -0.00287 0.00041 -0.00246 0.92779 D21 2.91701 -0.00001 -0.00261 0.00039 -0.00222 2.91479 D22 3.12041 0.00001 -0.00112 0.00122 0.00010 3.12052 D23 -1.06207 0.00001 -0.00116 0.00112 -0.00004 -1.06212 D24 1.01140 0.00003 -0.00099 0.00110 0.00011 1.01151 D25 -1.04110 -0.00000 -0.00110 0.00106 -0.00005 -1.04114 D26 1.05960 -0.00001 -0.00115 0.00095 -0.00019 1.05941 D27 3.13307 0.00001 -0.00098 0.00094 -0.00004 3.13303 D28 1.01257 -0.00001 -0.00156 0.00139 -0.00016 1.01240 D29 3.11327 -0.00002 -0.00160 0.00129 -0.00031 3.11296 D30 -1.09645 -0.00000 -0.00143 0.00127 -0.00016 -1.09661 D31 3.10607 0.00001 0.00069 -0.00028 0.00041 3.10647 D32 -0.02017 0.00002 0.00069 -0.00002 0.00067 -0.01950 D33 -3.05986 -0.00001 -0.00028 -0.00070 -0.00098 -3.06084 D34 1.11861 0.00000 -0.00022 -0.00062 -0.00084 1.11777 D35 -0.95351 -0.00002 -0.00049 -0.00056 -0.00105 -0.95455 D36 2.73975 -0.00000 0.00300 0.00109 0.00409 2.74384 D37 0.64046 0.00004 0.00326 0.00137 0.00464 0.64510 D38 -1.42559 -0.00000 0.00297 0.00123 0.00420 -1.42139 D39 -3.11487 0.00003 -0.00038 -0.00055 -0.00093 -3.11580 D40 0.98584 -0.00002 -0.00086 -0.00029 -0.00115 0.98469 D41 -1.08271 -0.00003 -0.00121 -0.00050 -0.00171 -1.08442 D42 -1.02055 0.00002 -0.00044 -0.00063 -0.00107 -1.02162 D43 3.08016 -0.00003 -0.00092 -0.00036 -0.00128 3.07888 D44 1.01161 -0.00004 -0.00127 -0.00057 -0.00184 1.00977 D45 1.04908 0.00005 -0.00020 -0.00066 -0.00086 1.04823 D46 -1.13339 -0.00000 -0.00068 -0.00039 -0.00107 -1.13446 D47 3.08124 -0.00002 -0.00103 -0.00060 -0.00163 3.07961 D48 1.19501 -0.00008 -0.00724 0.00075 -0.00650 1.18851 D49 -1.93926 0.00000 -0.00598 0.00011 -0.00587 -1.94513 D50 -2.92835 -0.00010 -0.00690 0.00034 -0.00656 -2.93491 D51 0.22057 -0.00002 -0.00563 -0.00030 -0.00593 0.21464 D52 -0.83989 -0.00001 -0.00632 0.00089 -0.00543 -0.84532 D53 2.30903 0.00007 -0.00505 0.00025 -0.00480 2.30423 D54 -3.02937 -0.00006 -0.00300 -0.00108 -0.00408 -3.03345 D55 1.24419 -0.00007 -0.00309 -0.00128 -0.00437 1.23982 D56 1.11161 0.00010 -0.00280 -0.00034 -0.00313 1.10848 D57 -0.89801 0.00009 -0.00289 -0.00054 -0.00342 -0.90143 D58 -0.96777 -0.00002 -0.00307 -0.00097 -0.00405 -0.97182 D59 -2.97739 -0.00004 -0.00316 -0.00118 -0.00434 -2.98173 D60 -3.12857 0.00011 0.00241 0.00026 0.00267 -3.12590 D61 0.00589 0.00004 0.00117 0.00088 0.00205 0.00794 Item Value Threshold Converged? Maximum Force 0.000358 0.002500 YES RMS Force 0.000075 0.001667 YES Maximum Displacement 0.015328 0.010000 NO RMS Displacement 0.003832 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546760 0.000000 3 C 1.531359 2.509286 0.000000 4 N 1.458642 2.474314 2.489193 0.000000 5 C 2.549774 1.530014 3.882009 2.984912 0.000000 6 O 2.398693 3.006110 1.354965 3.667193 4.360690 7 O 2.436718 3.390440 1.211769 2.827075 4.760721 8 S 4.177668 2.757891 5.259069 4.667365 1.840245 9 C 5.332019 4.183641 6.648758 5.510712 2.788758 10 C 6.668194 5.405862 7.903399 6.789155 4.153512 11 C 7.743902 6.631580 9.088170 7.712989 5.238699 12 N 7.244443 5.837253 8.328994 7.611277 4.779499 13 O 7.711178 6.779777 9.118375 7.428207 5.361640 14 O 8.718388 7.584931 10.055508 8.777121 6.186612 15 H 1.097258 2.157234 2.133214 2.084915 2.757306 16 H 2.166944 1.095349 2.672213 3.408255 2.168865 17 H 2.166231 1.098428 2.761375 2.721963 2.162403 18 H 2.038094 3.357258 2.738325 1.019088 3.860217 19 H 2.025268 2.773864 2.593305 1.020686 3.476832 20 H 2.799663 2.165093 4.169634 3.365104 1.097057 21 H 2.772577 2.160242 4.205051 2.628543 1.093295 22 H 3.229429 3.834583 1.880908 4.356645 5.259925 23 H 5.121251 4.200343 6.537034 5.024057 2.733644 24 H 5.635334 4.582904 6.969739 5.945539 3.163304 25 H 6.660108 5.396477 7.834855 6.645507 4.285116 26 H 8.125512 6.695866 9.173964 8.436905 5.688588 27 H 7.596448 6.240032 8.711432 8.045226 5.117868 28 H 8.543940 7.671098 9.982122 8.224039 6.219274 6 7 8 9 10 6 O 0.000000 7 O 2.254682 0.000000 8 S 5.551497 6.082445 0.000000 9 C 7.028641 7.479538 1.838027 0.000000 10 C 8.294453 8.651821 2.778051 1.539026 0.000000 11 C 9.523871 9.844408 4.152945 2.501713 1.535035 12 N 8.523043 9.130423 3.081779 2.464666 1.453580 13 O 9.720301 9.781698 4.640450 2.968784 2.400834 14 O 10.389000 10.873056 5.026527 3.407182 2.440587 15 H 2.543731 3.172763 4.467808 5.427673 6.875934 16 H 2.645120 3.683531 2.938525 4.529666 5.706538 17 H 3.443424 3.304454 2.914062 4.453851 5.453103 18 H 3.883891 2.922428 5.613428 6.358395 7.682746 19 H 3.907684 2.537931 4.932511 5.901191 7.035168 20 H 4.448868 5.189115 2.437188 2.981186 4.486068 21 H 4.950011 4.902303 2.440978 2.897697 4.193426 22 H 0.976514 2.289218 6.364179 7.913344 9.127269 23 H 7.092937 7.288942 2.425770 1.093680 2.164630 24 H 7.199410 7.913278 2.441331 1.097490 2.172532 25 H 8.353472 8.451634 2.948738 2.144640 1.096218 26 H 9.396245 9.916742 3.960598 3.350904 2.036866 27 H 8.798369 9.602388 3.544053 2.747930 2.030782 28 H 10.577403 10.658300 5.552932 3.812493 3.232370 11 12 13 14 15 11 C 0.000000 12 N 2.493828 0.000000 13 O 1.355593 3.673664 0.000000 14 O 1.211090 2.831914 2.254783 0.000000 15 H 7.844633 7.439248 7.843397 8.734477 0.000000 16 H 7.003895 5.879646 7.339911 7.849098 2.500042 17 H 6.760869 5.875817 6.871755 7.779854 3.060080 18 H 8.520754 8.540628 8.167120 9.566820 2.325769 19 H 8.029835 7.841360 7.718897 9.145283 2.917048 20 H 5.395003 5.069139 5.563952 6.214584 2.555883 21 H 5.105764 5.102086 4.953223 6.158092 3.080415 22 H 10.399351 9.305997 10.602364 11.273463 3.460492 23 H 2.715749 3.400682 2.644815 3.766031 5.231725 24 H 2.735867 2.761582 3.355967 3.324349 5.520458 25 H 2.138290 2.079421 2.564476 3.165384 7.030569 26 H 2.731487 1.018431 3.901236 2.885673 8.381799 27 H 2.635115 1.019882 3.938588 2.606273 7.650856 28 H 1.881280 4.363424 0.976545 2.289332 8.612218 16 17 18 19 20 16 H 0.000000 17 H 1.764305 0.000000 18 H 4.177878 3.680264 0.000000 19 H 3.716812 2.607022 1.617829 0.000000 20 H 2.509493 3.071131 4.047584 4.085629 0.000000 21 H 3.069945 2.510351 3.491196 3.075910 1.773642 22 H 3.451418 4.088357 4.491715 4.439400 5.409324 23 H 4.777997 4.457956 5.812311 5.425785 2.957732 24 H 4.779676 5.064036 6.709877 6.479890 2.965449 25 H 5.810447 5.232662 7.573590 6.739289 4.848616 26 H 6.752923 6.625212 9.384683 8.593034 6.047240 27 H 6.191560 6.435290 8.928053 8.383176 5.196133 28 H 8.226135 7.808304 8.909477 8.552868 6.326225 21 22 23 24 25 21 H 0.000000 22 H 5.821126 0.000000 23 H 2.431755 7.991563 0.000000 24 H 3.434749 8.119577 1.774339 0.000000 25 H 4.171070 9.135427 2.452421 3.057976 0.000000 26 H 5.941573 10.146161 4.171959 3.707396 2.339746 27 H 5.521166 9.611673 3.728873 2.626505 2.923269 28 H 5.793964 11.476104 3.485677 4.015409 3.472953 26 27 28 26 H 0.000000 27 H 1.622782 0.000000 28 H 4.497793 4.482108 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.282718 0.550093 0.403998 2 6 0 2.120125 -0.347375 -0.081181 3 6 0 4.614603 -0.086600 -0.003143 4 7 0 3.131964 1.910511 -0.100155 5 6 0 0.761976 0.166429 0.400878 6 8 0 4.890182 -1.203250 0.713152 7 8 0 5.345797 0.331832 -0.874151 8 16 0 -0.571437 -0.926538 -0.242500 9 6 0 -2.022765 0.019820 0.371011 10 6 0 -3.272102 -0.314030 -0.463436 11 6 0 -4.453128 0.520049 0.052144 12 7 0 -3.535598 -1.743479 -0.451604 13 8 0 -4.295225 1.842139 -0.202365 14 8 0 -5.419721 0.073537 0.629262 15 1 0 3.256401 0.580392 1.500522 16 1 0 2.287238 -1.370215 0.273304 17 1 0 2.133437 -0.380350 -1.179033 18 1 0 3.826222 2.513318 0.339357 19 1 0 3.371887 1.912088 -1.092241 20 1 0 0.733095 0.173632 1.497530 21 1 0 0.608453 1.190287 0.049537 22 1 0 5.732553 -1.553714 0.365064 23 1 0 -1.808852 1.089634 0.294358 24 1 0 -2.205609 -0.217402 1.426842 25 1 0 -3.076099 -0.005641 -1.496961 26 1 0 -4.300795 -1.957042 -1.088837 27 1 0 -3.867461 -2.014293 0.473970 28 1 0 -5.078854 2.290295 0.170089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7141697 0.1684228 0.1585241 242 basis functions, 472 primitive gaussians, 242 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 989.0654294158 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) SCF Done: E(RB+HF-LYP) = -1083.77132426 A.U. after 8 cycles Convg = 0.8551D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000206238 RMS 0.000034786 Step number 41 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 2.10D-02 DXMaxT set to 8.28D-01 Eigenvalues --- 0.00118 0.00177 0.00201 0.00257 0.00305 Eigenvalues --- 0.00345 0.00414 0.00606 0.00735 0.03097 Eigenvalues --- 0.03404 0.03766 0.03964 0.04401 0.04564 Eigenvalues --- 0.04680 0.04766 0.04847 0.04963 0.04964 Eigenvalues --- 0.05375 0.05689 0.05748 0.05874 0.05939 Eigenvalues --- 0.06375 0.06823 0.08117 0.10983 0.11139 Eigenvalues --- 0.12145 0.13659 0.14011 0.15961 0.16007 Eigenvalues --- 0.16051 0.16216 0.16596 0.16847 0.17355 Eigenvalues --- 0.18686 0.19384 0.19672 0.22049 0.22107 Eigenvalues --- 0.23072 0.23484 0.25250 0.25641 0.26132 Eigenvalues --- 0.26380 0.27145 0.27681 0.28317 0.28450 Eigenvalues --- 0.31041 0.33208 0.34239 0.34295 0.34381 Eigenvalues --- 0.34498 0.34557 0.34583 0.34655 0.34997 Eigenvalues --- 0.36106 0.37664 0.37982 0.44021 0.44039 Eigenvalues --- 0.44208 0.44292 0.47982 0.76821 0.89155 Eigenvalues --- 0.94359 0.98464 1.104581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.24209 -0.10780 -0.16422 -0.03795 0.10233 DIIS coeff's: -0.00784 -0.02141 -0.01275 0.00152 0.00766 DIIS coeff's: -0.00162 Cosine: 0.972 > 0.500 Length: 1.029 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00163446 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92295 0.00007 0.00010 0.00009 0.00019 2.92314 R2 2.89385 -0.00007 0.00007 -0.00014 -0.00006 2.89379 R3 2.75643 -0.00003 -0.00005 0.00006 0.00000 2.75644 R4 2.07352 -0.00001 -0.00007 0.00001 -0.00006 2.07346 R5 2.89131 0.00001 0.00007 -0.00003 0.00004 2.89135 R6 2.06991 -0.00002 -0.00003 -0.00001 -0.00004 2.06987 R7 2.07573 -0.00000 0.00001 -0.00002 -0.00001 2.07572 R8 2.56051 -0.00013 -0.00005 -0.00010 -0.00015 2.56036 R9 2.28991 -0.00001 0.00002 -0.00002 -0.00000 2.28991 R10 1.92580 0.00001 0.00002 -0.00001 0.00001 1.92581 R11 1.92882 0.00001 0.00001 -0.00000 0.00001 1.92882 R12 3.47756 -0.00003 -0.00011 0.00001 -0.00010 3.47746 R13 2.07314 -0.00000 0.00000 0.00001 0.00001 2.07314 R14 2.06603 -0.00002 -0.00001 -0.00002 -0.00003 2.06600 R15 1.84534 -0.00021 -0.00008 -0.00011 -0.00019 1.84516 R16 3.47337 -0.00006 -0.00013 -0.00002 -0.00015 3.47322 R17 2.90834 0.00002 0.00012 0.00008 0.00020 2.90854 R18 2.06676 0.00001 -0.00001 -0.00001 -0.00002 2.06674 R19 2.07396 0.00000 0.00004 -0.00001 0.00003 2.07398 R20 2.90080 -0.00001 0.00008 -0.00005 0.00003 2.90082 R21 2.74687 -0.00002 -0.00024 0.00008 -0.00016 2.74671 R22 2.07155 -0.00002 0.00001 -0.00004 -0.00003 2.07153 R23 2.56170 -0.00013 -0.00008 -0.00012 -0.00020 2.56150 R24 2.28863 0.00001 0.00000 0.00000 0.00001 2.28864 R25 1.92456 -0.00000 -0.00003 0.00003 -0.00000 1.92455 R26 1.92730 -0.00001 -0.00005 0.00002 -0.00002 1.92727 R27 1.84540 -0.00021 -0.00011 -0.00010 -0.00020 1.84520 A1 1.90613 -0.00000 -0.00014 0.00004 -0.00011 1.90603 A2 1.93377 0.00003 0.00006 -0.00003 0.00002 1.93379 A3 1.88752 -0.00001 0.00006 -0.00004 0.00002 1.88754 A4 1.96684 -0.00003 -0.00018 0.00005 -0.00013 1.96671 A5 1.87343 0.00001 0.00017 0.00002 0.00019 1.87361 A6 1.89354 0.00000 0.00005 -0.00003 0.00002 1.89356 A7 1.95360 0.00003 0.00004 0.00000 0.00004 1.95364 A8 1.90247 -0.00001 -0.00003 -0.00005 -0.00008 1.90239 A9 1.89845 -0.00001 0.00002 -0.00003 -0.00001 1.89843 A10 1.92522 -0.00002 -0.00004 -0.00005 -0.00009 1.92513 A11 1.91319 0.00000 -0.00002 0.00008 0.00006 1.91325 A12 1.86876 0.00001 0.00004 0.00005 0.00009 1.86885 A13 1.95949 -0.00005 -0.00010 -0.00002 -0.00012 1.95938 A14 2.18016 0.00003 0.00012 -0.00007 0.00005 2.18021 A15 2.14341 0.00001 -0.00002 0.00008 0.00007 2.14348 A16 1.90944 -0.00002 0.00005 -0.00009 -0.00004 1.90940 A17 1.88925 0.00004 0.00007 0.00006 0.00013 1.88937 A18 1.83190 -0.00001 -0.00001 -0.00001 -0.00001 1.83189 A19 1.91091 -0.00002 -0.00000 0.00007 0.00007 1.91097 A20 1.91827 0.00001 -0.00001 0.00006 0.00005 1.91832 A21 1.91547 0.00001 -0.00004 -0.00000 -0.00005 1.91542 A22 1.91167 0.00001 -0.00005 0.00006 0.00002 1.91169 A23 1.91995 -0.00000 0.00002 -0.00006 -0.00004 1.91992 A24 1.88746 -0.00001 0.00008 -0.00013 -0.00005 1.88741 A25 1.85748 0.00002 0.00011 0.00004 0.00015 1.85763 A26 1.72101 -0.00006 -0.00022 0.00002 -0.00020 1.72080 A27 1.92657 -0.00002 -0.00002 0.00004 0.00002 1.92659 A28 1.90266 0.00000 0.00004 -0.00001 0.00003 1.90270 A29 1.91918 0.00000 -0.00007 0.00004 -0.00004 1.91914 A30 1.91024 0.00001 -0.00007 -0.00004 -0.00011 1.91013 A31 1.91716 0.00001 0.00005 0.00000 0.00005 1.91721 A32 1.88751 0.00000 0.00008 -0.00004 0.00004 1.88755 A33 1.90137 -0.00003 -0.00033 0.00005 -0.00028 1.90109 A34 1.93485 -0.00001 0.00010 -0.00002 0.00008 1.93492 A35 1.88075 0.00000 -0.00016 -0.00001 -0.00016 1.88059 A36 1.97375 0.00004 0.00024 0.00007 0.00030 1.97405 A37 1.87693 0.00001 0.00004 -0.00001 0.00003 1.87696 A38 1.89308 -0.00001 0.00010 -0.00009 0.00001 1.89309 A39 1.95763 -0.00004 -0.00020 0.00010 -0.00011 1.95752 A40 2.18191 0.00002 0.00015 -0.00012 0.00003 2.18194 A41 2.14362 0.00001 0.00005 0.00002 0.00007 2.14369 A42 1.91487 0.00001 0.00004 0.00005 0.00009 1.91496 A43 1.90445 -0.00000 0.00012 -0.00005 0.00006 1.90452 A44 1.84178 0.00000 -0.00007 0.00010 0.00003 1.84181 A45 1.85719 0.00001 0.00014 0.00001 0.00015 1.85735 D1 3.05293 -0.00000 0.00016 -0.00036 -0.00020 3.05273 D2 0.91836 0.00001 0.00021 -0.00027 -0.00005 0.91831 D3 -1.11361 0.00001 0.00017 -0.00028 -0.00011 -1.11373 D4 -1.05374 -0.00002 -0.00012 -0.00030 -0.00042 -1.05416 D5 3.09488 -0.00001 -0.00007 -0.00020 -0.00027 3.09461 D6 1.06290 -0.00001 -0.00011 -0.00022 -0.00033 1.06257 D7 1.01944 -0.00001 0.00001 -0.00039 -0.00038 1.01906 D8 -1.11512 0.00000 0.00006 -0.00029 -0.00023 -1.11535 D9 3.13608 0.00000 0.00002 -0.00031 -0.00029 3.13580 D10 -1.23955 0.00001 -0.00010 -0.00018 -0.00028 -1.23983 D11 1.88604 0.00001 -0.00028 -0.00016 -0.00044 1.88560 D12 2.88657 -0.00001 0.00005 -0.00020 -0.00015 2.88642 D13 -0.27104 -0.00001 -0.00012 -0.00018 -0.00031 -0.27134 D14 0.80288 0.00000 -0.00002 -0.00020 -0.00021 0.80267 D15 -2.35472 0.00000 -0.00019 -0.00018 -0.00037 -2.35509 D16 2.99733 0.00001 -0.00059 0.00065 0.00006 2.99738 D17 -1.29886 0.00001 -0.00054 0.00063 0.00009 -1.29877 D18 -1.14419 0.00000 -0.00087 0.00071 -0.00015 -1.14435 D19 0.84281 0.00000 -0.00081 0.00069 -0.00012 0.84269 D20 0.92779 0.00000 -0.00073 0.00074 0.00001 0.92780 D21 2.91479 0.00000 -0.00068 0.00072 0.00004 2.91483 D22 3.12052 0.00000 -0.00004 -0.00042 -0.00046 3.12006 D23 -1.06212 0.00001 -0.00010 -0.00026 -0.00036 -1.06248 D24 1.01151 0.00001 -0.00004 -0.00039 -0.00043 1.01108 D25 -1.04114 -0.00001 -0.00008 -0.00052 -0.00060 -1.04174 D26 1.05941 -0.00000 -0.00014 -0.00036 -0.00051 1.05890 D27 3.13303 -0.00000 -0.00008 -0.00049 -0.00057 3.13246 D28 1.01240 -0.00001 -0.00007 -0.00043 -0.00050 1.01190 D29 3.11296 -0.00000 -0.00014 -0.00028 -0.00041 3.11255 D30 -1.09661 0.00000 -0.00007 -0.00040 -0.00047 -1.09708 D31 3.10647 -0.00000 0.00000 -0.00003 -0.00003 3.10645 D32 -0.01950 -0.00000 0.00017 -0.00004 0.00013 -0.01937 D33 -3.06084 -0.00000 -0.00029 0.00004 -0.00025 -3.06109 D34 1.11777 -0.00001 -0.00025 -0.00011 -0.00036 1.11741 D35 -0.95455 -0.00000 -0.00033 0.00005 -0.00029 -0.95484 D36 2.74384 0.00000 0.00183 -0.00016 0.00167 2.74550 D37 0.64510 0.00001 0.00190 -0.00014 0.00176 0.64686 D38 -1.42139 0.00000 0.00182 -0.00010 0.00172 -1.41967 D39 -3.11580 0.00000 -0.00043 -0.00055 -0.00098 -3.11678 D40 0.98469 -0.00002 -0.00057 -0.00065 -0.00122 0.98347 D41 -1.08442 -0.00000 -0.00065 -0.00053 -0.00118 -1.08559 D42 -1.02162 -0.00000 -0.00044 -0.00055 -0.00099 -1.02261 D43 3.07888 -0.00002 -0.00057 -0.00066 -0.00123 3.07765 D44 1.00977 -0.00001 -0.00066 -0.00053 -0.00119 1.00858 D45 1.04823 0.00001 -0.00036 -0.00062 -0.00098 1.04725 D46 -1.13446 -0.00001 -0.00049 -0.00073 -0.00122 -1.13568 D47 3.07961 0.00000 -0.00058 -0.00060 -0.00118 3.07843 D48 1.18851 -0.00002 -0.00295 -0.00020 -0.00314 1.18537 D49 -1.94513 0.00001 -0.00245 0.00006 -0.00240 -1.94752 D50 -2.93491 -0.00003 -0.00290 -0.00014 -0.00304 -2.93795 D51 0.21464 0.00000 -0.00241 0.00011 -0.00229 0.21235 D52 -0.84532 -0.00001 -0.00261 -0.00021 -0.00282 -0.84814 D53 2.30423 0.00002 -0.00211 0.00004 -0.00208 2.30216 D54 -3.03345 0.00000 -0.00111 0.00017 -0.00093 -3.03438 D55 1.23982 -0.00001 -0.00111 0.00005 -0.00106 1.23876 D56 1.10848 0.00002 -0.00092 0.00007 -0.00085 1.10763 D57 -0.90143 0.00001 -0.00092 -0.00005 -0.00097 -0.90241 D58 -0.97182 -0.00000 -0.00118 0.00010 -0.00108 -0.97290 D59 -2.98173 -0.00001 -0.00118 -0.00003 -0.00121 -2.98294 D60 -3.12590 0.00003 0.00085 0.00018 0.00102 -3.12488 D61 0.00794 -0.00000 0.00037 -0.00007 0.00030 0.00823 Item Value Threshold Converged? Maximum Force 0.000206 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.006142 0.010000 YES RMS Displacement 0.001635 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5468 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.5314 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.4586 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,5) 1.53 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0953 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,6) 1.355 -DE/DX = -0.0001 ! ! R9 R(3,7) 1.2118 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0191 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0207 -DE/DX = 0.0 ! ! R12 R(5,8) 1.8402 -DE/DX = 0.0 ! ! R13 R(5,20) 1.0971 -DE/DX = 0.0 ! ! R14 R(5,21) 1.0933 -DE/DX = 0.0 ! ! R15 R(6,22) 0.9765 -DE/DX = -0.0002 ! ! R16 R(8,9) 1.838 -DE/DX = -0.0001 ! ! R17 R(9,10) 1.539 -DE/DX = 0.0 ! ! R18 R(9,23) 1.0937 -DE/DX = 0.0 ! ! R19 R(9,24) 1.0975 -DE/DX = 0.0 ! ! R20 R(10,11) 1.535 -DE/DX = 0.0 ! ! R21 R(10,12) 1.4536 -DE/DX = 0.0 ! ! R22 R(10,25) 1.0962 -DE/DX = 0.0 ! ! R23 R(11,13) 1.3556 -DE/DX = -0.0001 ! ! R24 R(11,14) 1.2111 -DE/DX = 0.0 ! ! R25 R(12,26) 1.0184 -DE/DX = 0.0 ! ! R26 R(12,27) 1.0199 -DE/DX = 0.0 ! ! R27 R(13,28) 0.9765 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 109.2134 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.7968 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.1472 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.6915 -DE/DX = 0.0 ! ! A5 A(3,1,15) 107.3395 -DE/DX = 0.0 ! ! A6 A(4,1,15) 108.4917 -DE/DX = 0.0 ! ! A7 A(1,2,5) 111.9331 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.0037 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.773 -DE/DX = 0.0 ! ! A10 A(5,2,16) 110.307 -DE/DX = 0.0 ! ! A11 A(5,2,17) 109.6176 -DE/DX = 0.0 ! ! A12 A(16,2,17) 107.0722 -DE/DX = 0.0 ! ! A13 A(1,3,6) 112.2708 -DE/DX = 0.0 ! ! A14 A(1,3,7) 124.914 -DE/DX = 0.0 ! ! A15 A(6,3,7) 122.8086 -DE/DX = 0.0 ! ! A16 A(1,4,18) 109.403 -DE/DX = 0.0 ! ! A17 A(1,4,19) 108.2458 -DE/DX = 0.0 ! ! A18 A(18,4,19) 104.9601 -DE/DX = 0.0 ! ! A19 A(2,5,8) 109.4869 -DE/DX = 0.0 ! ! A20 A(2,5,20) 109.9089 -DE/DX = 0.0 ! ! A21 A(2,5,21) 109.7482 -DE/DX = 0.0 ! ! A22 A(8,5,20) 109.5306 -DE/DX = 0.0 ! ! A23 A(8,5,21) 110.0051 -DE/DX = 0.0 ! ! A24 A(20,5,21) 108.1433 -DE/DX = 0.0 ! ! A25 A(3,6,22) 106.4259 -DE/DX = 0.0 ! ! A26 A(5,8,9) 98.6064 -DE/DX = -0.0001 ! ! A27 A(8,9,10) 110.3845 -DE/DX = 0.0 ! ! A28 A(8,9,23) 109.0144 -DE/DX = 0.0 ! ! A29 A(8,9,24) 109.9609 -DE/DX = 0.0 ! ! A30 A(10,9,23) 109.4487 -DE/DX = 0.0 ! ! A31 A(10,9,24) 109.8452 -DE/DX = 0.0 ! ! A32 A(23,9,24) 108.1464 -DE/DX = 0.0 ! ! A33 A(9,10,11) 108.9404 -DE/DX = 0.0 ! ! A34 A(9,10,12) 110.8585 -DE/DX = 0.0 ! ! A35 A(9,10,25) 107.7591 -DE/DX = 0.0 ! ! A36 A(11,10,12) 113.0876 -DE/DX = 0.0 ! ! A37 A(11,10,25) 107.54 -DE/DX = 0.0 ! ! A38 A(12,10,25) 108.4657 -DE/DX = 0.0 ! ! A39 A(10,11,13) 112.1637 -DE/DX = 0.0 ! ! A40 A(10,11,14) 125.0143 -DE/DX = 0.0 ! ! A41 A(13,11,14) 122.8204 -DE/DX = 0.0 ! ! A42 A(10,12,26) 109.7139 -DE/DX = 0.0 ! ! A43 A(10,12,27) 109.1171 -DE/DX = 0.0 ! ! A44 A(26,12,27) 105.526 -DE/DX = 0.0 ! ! A45 A(11,13,28) 106.4094 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 174.9198 -DE/DX = 0.0 ! ! D2 D(3,1,2,16) 52.6184 -DE/DX = 0.0 ! ! D3 D(3,1,2,17) -63.8054 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -60.3748 -DE/DX = 0.0 ! ! D5 D(4,1,2,16) 177.3237 -DE/DX = 0.0 ! ! D6 D(4,1,2,17) 60.8999 -DE/DX = 0.0 ! ! D7 D(15,1,2,5) 58.4096 -DE/DX = 0.0 ! ! D8 D(15,1,2,16) -63.8918 -DE/DX = 0.0 ! ! D9 D(15,1,2,17) 179.6844 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) -71.0208 -DE/DX = 0.0 ! ! D11 D(2,1,3,7) 108.0619 -DE/DX = 0.0 ! ! D12 D(4,1,3,6) 165.388 -DE/DX = 0.0 ! ! D13 D(4,1,3,7) -15.5292 -DE/DX = 0.0 ! ! D14 D(15,1,3,6) 46.0018 -DE/DX = 0.0 ! ! D15 D(15,1,3,7) -134.9155 -DE/DX = 0.0 ! ! D16 D(2,1,4,18) 171.7342 -DE/DX = 0.0 ! ! D17 D(2,1,4,19) -74.419 -DE/DX = 0.0 ! ! D18 D(3,1,4,18) -65.5573 -DE/DX = 0.0 ! ! D19 D(3,1,4,19) 48.2895 -DE/DX = 0.0 ! ! D20 D(15,1,4,18) 53.1583 -DE/DX = 0.0 ! ! D21 D(15,1,4,19) 167.0051 -DE/DX = 0.0 ! ! D22 D(1,2,5,8) 178.7925 -DE/DX = 0.0 ! ! D23 D(1,2,5,20) -60.8547 -DE/DX = 0.0 ! ! D24 D(1,2,5,21) 57.9551 -DE/DX = 0.0 ! ! D25 D(16,2,5,8) -59.6531 -DE/DX = 0.0 ! ! D26 D(16,2,5,20) 60.6997 -DE/DX = 0.0 ! ! D27 D(16,2,5,21) 179.5095 -DE/DX = 0.0 ! ! D28 D(17,2,5,8) 58.0065 -DE/DX = 0.0 ! ! D29 D(17,2,5,20) 178.3593 -DE/DX = 0.0 ! ! D30 D(17,2,5,21) -62.8309 -DE/DX = 0.0 ! ! D31 D(1,3,6,22) 177.9878 -DE/DX = 0.0 ! ! D32 D(7,3,6,22) -1.1173 -DE/DX = 0.0 ! ! D33 D(2,5,8,9) -175.3733 -DE/DX = 0.0 ! ! D34 D(20,5,8,9) 64.0435 -DE/DX = 0.0 ! ! D35 D(21,5,8,9) -54.6919 -DE/DX = 0.0 ! ! D36 D(5,8,9,10) 157.2103 -DE/DX = 0.0 ! ! D37 D(5,8,9,23) 36.9613 -DE/DX = 0.0 ! ! D38 D(5,8,9,24) -81.4395 -DE/DX = 0.0 ! ! D39 D(8,9,10,11) -178.5222 -DE/DX = 0.0 ! ! D40 D(8,9,10,12) 56.4189 -DE/DX = 0.0 ! ! D41 D(8,9,10,25) -62.1325 -DE/DX = 0.0 ! ! D42 D(23,9,10,11) -58.5342 -DE/DX = 0.0 ! ! D43 D(23,9,10,12) 176.4068 -DE/DX = 0.0 ! ! D44 D(23,9,10,25) 57.8554 -DE/DX = 0.0 ! ! D45 D(24,9,10,11) 60.059 -DE/DX = 0.0 ! ! D46 D(24,9,10,12) -64.9999 -DE/DX = 0.0 ! ! D47 D(24,9,10,25) 176.4487 -DE/DX = 0.0 ! ! D48 D(9,10,11,13) 68.0965 -DE/DX = 0.0 ! ! D49 D(9,10,11,14) -111.4476 -DE/DX = 0.0 ! ! D50 D(12,10,11,13) -168.1581 -DE/DX = 0.0 ! ! D51 D(12,10,11,14) 12.2978 -DE/DX = 0.0 ! ! D52 D(25,10,11,13) -48.4332 -DE/DX = 0.0 ! ! D53 D(25,10,11,14) 132.0227 -DE/DX = 0.0 ! ! D54 D(9,10,12,26) -173.8039 -DE/DX = 0.0 ! ! D55 D(9,10,12,27) 71.0367 -DE/DX = 0.0 ! ! D56 D(11,10,12,26) 63.5112 -DE/DX = 0.0 ! ! D57 D(11,10,12,27) -51.6483 -DE/DX = 0.0 ! ! D58 D(25,10,12,26) -55.6812 -DE/DX = 0.0 ! ! D59 D(25,10,12,27) -170.8406 -DE/DX = 0.0 ! ! D60 D(10,11,13,28) -179.1009 -DE/DX = 0.0 ! ! D61 D(14,11,13,28) 0.4548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546760 0.000000 3 C 1.531359 2.509286 0.000000 4 N 1.458642 2.474314 2.489193 0.000000 5 C 2.549774 1.530014 3.882009 2.984912 0.000000 6 O 2.398693 3.006110 1.354965 3.667193 4.360690 7 O 2.436718 3.390440 1.211769 2.827075 4.760721 8 S 4.177668 2.757891 5.259069 4.667365 1.840245 9 C 5.332019 4.183641 6.648758 5.510712 2.788758 10 C 6.668194 5.405862 7.903399 6.789155 4.153512 11 C 7.743902 6.631580 9.088170 7.712989 5.238699 12 N 7.244443 5.837253 8.328994 7.611277 4.779499 13 O 7.711178 6.779777 9.118375 7.428207 5.361640 14 O 8.718388 7.584931 10.055508 8.777121 6.186612 15 H 1.097258 2.157234 2.133214 2.084915 2.757306 16 H 2.166944 1.095349 2.672213 3.408255 2.168865 17 H 2.166231 1.098428 2.761375 2.721963 2.162403 18 H 2.038094 3.357258 2.738325 1.019088 3.860217 19 H 2.025268 2.773864 2.593305 1.020686 3.476832 20 H 2.799663 2.165093 4.169634 3.365104 1.097057 21 H 2.772577 2.160242 4.205051 2.628543 1.093295 22 H 3.229429 3.834583 1.880908 4.356645 5.259925 23 H 5.121251 4.200343 6.537034 5.024057 2.733644 24 H 5.635334 4.582904 6.969739 5.945539 3.163304 25 H 6.660108 5.396477 7.834855 6.645507 4.285116 26 H 8.125512 6.695866 9.173964 8.436905 5.688588 27 H 7.596448 6.240032 8.711432 8.045226 5.117868 28 H 8.543940 7.671098 9.982122 8.224039 6.219274 6 7 8 9 10 6 O 0.000000 7 O 2.254682 0.000000 8 S 5.551497 6.082445 0.000000 9 C 7.028641 7.479538 1.838027 0.000000 10 C 8.294453 8.651821 2.778051 1.539026 0.000000 11 C 9.523871 9.844408 4.152945 2.501713 1.535035 12 N 8.523043 9.130423 3.081779 2.464666 1.453580 13 O 9.720301 9.781698 4.640450 2.968784 2.400834 14 O 10.389000 10.873056 5.026527 3.407182 2.440587 15 H 2.543731 3.172763 4.467808 5.427673 6.875934 16 H 2.645120 3.683531 2.938525 4.529666 5.706538 17 H 3.443424 3.304454 2.914062 4.453851 5.453103 18 H 3.883891 2.922428 5.613428 6.358395 7.682746 19 H 3.907684 2.537931 4.932511 5.901191 7.035168 20 H 4.448868 5.189115 2.437188 2.981186 4.486068 21 H 4.950011 4.902303 2.440978 2.897697 4.193426 22 H 0.976514 2.289218 6.364179 7.913344 9.127269 23 H 7.092937 7.288942 2.425770 1.093680 2.164630 24 H 7.199410 7.913278 2.441331 1.097490 2.172532 25 H 8.353472 8.451634 2.948738 2.144640 1.096218 26 H 9.396245 9.916742 3.960598 3.350904 2.036866 27 H 8.798369 9.602388 3.544053 2.747930 2.030782 28 H 10.577403 10.658300 5.552932 3.812493 3.232370 11 12 13 14 15 11 C 0.000000 12 N 2.493828 0.000000 13 O 1.355593 3.673664 0.000000 14 O 1.211090 2.831914 2.254783 0.000000 15 H 7.844633 7.439248 7.843397 8.734477 0.000000 16 H 7.003895 5.879646 7.339911 7.849098 2.500042 17 H 6.760869 5.875817 6.871755 7.779854 3.060080 18 H 8.520754 8.540628 8.167120 9.566820 2.325769 19 H 8.029835 7.841360 7.718897 9.145283 2.917048 20 H 5.395003 5.069139 5.563952 6.214584 2.555883 21 H 5.105764 5.102086 4.953223 6.158092 3.080415 22 H 10.399351 9.305997 10.602364 11.273463 3.460492 23 H 2.715749 3.400682 2.644815 3.766031 5.231725 24 H 2.735867 2.761582 3.355967 3.324349 5.520458 25 H 2.138290 2.079421 2.564476 3.165384 7.030569 26 H 2.731487 1.018431 3.901236 2.885673 8.381799 27 H 2.635115 1.019882 3.938588 2.606273 7.650856 28 H 1.881280 4.363424 0.976545 2.289332 8.612218 16 17 18 19 20 16 H 0.000000 17 H 1.764305 0.000000 18 H 4.177878 3.680264 0.000000 19 H 3.716812 2.607022 1.617829 0.000000 20 H 2.509493 3.071131 4.047584 4.085629 0.000000 21 H 3.069945 2.510351 3.491196 3.075910 1.773642 22 H 3.451418 4.088357 4.491715 4.439400 5.409324 23 H 4.777997 4.457956 5.812311 5.425785 2.957732 24 H 4.779676 5.064036 6.709877 6.479890 2.965449 25 H 5.810447 5.232662 7.573590 6.739289 4.848616 26 H 6.752923 6.625212 9.384683 8.593034 6.047240 27 H 6.191560 6.435290 8.928053 8.383176 5.196133 28 H 8.226135 7.808304 8.909477 8.552868 6.326225 21 22 23 24 25 21 H 0.000000 22 H 5.821126 0.000000 23 H 2.431755 7.991563 0.000000 24 H 3.434749 8.119577 1.774339 0.000000 25 H 4.171070 9.135427 2.452421 3.057976 0.000000 26 H 5.941573 10.146161 4.171959 3.707396 2.339746 27 H 5.521166 9.611673 3.728873 2.626505 2.923269 28 H 5.793964 11.476104 3.485677 4.015409 3.472953 26 27 28 26 H 0.000000 27 H 1.622782 0.000000 28 H 4.497793 4.482108 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.282718 0.550093 0.403998 2 6 0 2.120125 -0.347375 -0.081181 3 6 0 4.614603 -0.086600 -0.003143 4 7 0 3.131964 1.910511 -0.100155 5 6 0 0.761976 0.166429 0.400878 6 8 0 4.890182 -1.203250 0.713152 7 8 0 5.345797 0.331832 -0.874151 8 16 0 -0.571437 -0.926538 -0.242500 9 6 0 -2.022765 0.019820 0.371011 10 6 0 -3.272102 -0.314030 -0.463436 11 6 0 -4.453128 0.520049 0.052144 12 7 0 -3.535598 -1.743479 -0.451604 13 8 0 -4.295225 1.842139 -0.202365 14 8 0 -5.419721 0.073537 0.629262 15 1 0 3.256401 0.580392 1.500522 16 1 0 2.287238 -1.370215 0.273304 17 1 0 2.133437 -0.380350 -1.179033 18 1 0 3.826222 2.513318 0.339357 19 1 0 3.371887 1.912088 -1.092241 20 1 0 0.733095 0.173632 1.497530 21 1 0 0.608453 1.190287 0.049537 22 1 0 5.732553 -1.553714 0.365064 23 1 0 -1.808852 1.089634 0.294358 24 1 0 -2.205609 -0.217402 1.426842 25 1 0 -3.076099 -0.005641 -1.496961 26 1 0 -4.300795 -1.957042 -1.088837 27 1 0 -3.867461 -2.014293 0.473970 28 1 0 -5.078854 2.290295 0.170089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7141697 0.1684228 0.1585241 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.86230 -19.20609 -19.20430 -19.14999 -19.14806 Alpha occ. eigenvalues -- -14.32369 -14.32278 -10.32511 -10.32314 -10.23952 Alpha occ. eigenvalues -- -10.23714 -10.21942 -10.20754 -10.19814 -7.92285 Alpha occ. eigenvalues -- -5.88815 -5.88453 -5.87716 -1.11371 -1.11198 Alpha occ. eigenvalues -- -1.02443 -1.02255 -0.90089 -0.89977 -0.80591 Alpha occ. eigenvalues -- -0.77153 -0.73039 -0.69047 -0.63962 -0.59839 Alpha occ. eigenvalues -- -0.58726 -0.58299 -0.51814 -0.51771 -0.50013 Alpha occ. eigenvalues -- -0.49426 -0.48935 -0.48750 -0.46366 -0.44975 Alpha occ. eigenvalues -- -0.44789 -0.44352 -0.42417 -0.41465 -0.40707 Alpha occ. eigenvalues -- -0.39855 -0.39493 -0.37022 -0.36371 -0.35274 Alpha occ. eigenvalues -- -0.34433 -0.32828 -0.32552 -0.30536 -0.28657 Alpha occ. eigenvalues -- -0.28283 -0.25304 -0.25082 -0.21292 Alpha virt. eigenvalues -- -0.00552 0.00305 0.04397 0.06573 0.06832 Alpha virt. eigenvalues -- 0.08066 0.08551 0.10120 0.11135 0.12041 Alpha virt. eigenvalues -- 0.12373 0.14632 0.15757 0.15955 0.17281 Alpha virt. eigenvalues -- 0.17836 0.18806 0.19299 0.19944 0.22081 Alpha virt. eigenvalues -- 0.22431 0.23375 0.23729 0.25098 0.27682 Alpha virt. eigenvalues -- 0.31934 0.32907 0.36364 0.36982 0.38872 Alpha virt. eigenvalues -- 0.40139 0.41990 0.45177 0.48419 0.51456 Alpha virt. eigenvalues -- 0.52649 0.53848 0.55123 0.55554 0.56678 Alpha virt. eigenvalues -- 0.57703 0.59422 0.60858 0.62528 0.64334 Alpha virt. eigenvalues -- 0.65111 0.66026 0.66773 0.67791 0.68381 Alpha virt. eigenvalues -- 0.71496 0.72603 0.73467 0.74924 0.76832 Alpha virt. eigenvalues -- 0.77464 0.78678 0.79856 0.81771 0.82489 Alpha virt. eigenvalues -- 0.83849 0.84939 0.85214 0.86719 0.86968 Alpha virt. eigenvalues -- 0.88037 0.88745 0.90122 0.90404 0.91251 Alpha virt. eigenvalues -- 0.92026 0.92128 0.92780 0.93180 0.93904 Alpha virt. eigenvalues -- 0.94074 0.95560 0.95986 0.97788 0.98733 Alpha virt. eigenvalues -- 1.00795 1.03108 1.04481 1.04758 1.05972 Alpha virt. eigenvalues -- 1.07481 1.08700 1.10376 1.12914 1.14116 Alpha virt. eigenvalues -- 1.14784 1.16870 1.19189 1.28727 1.29816 Alpha virt. eigenvalues -- 1.31790 1.35705 1.38520 1.38944 1.40516 Alpha virt. eigenvalues -- 1.42090 1.47387 1.50020 1.52007 1.53987 Alpha virt. eigenvalues -- 1.55370 1.59804 1.65385 1.66157 1.67734 Alpha virt. eigenvalues -- 1.68913 1.69386 1.71116 1.73126 1.74991 Alpha virt. eigenvalues -- 1.75853 1.78527 1.79142 1.79614 1.82065 Alpha virt. eigenvalues -- 1.84299 1.84748 1.86965 1.89685 1.92488 Alpha virt. eigenvalues -- 1.94053 1.95711 1.96750 1.99062 1.99810 Alpha virt. eigenvalues -- 2.00033 2.00814 2.03766 2.09075 2.09988 Alpha virt. eigenvalues -- 2.11183 2.12636 2.14658 2.18020 2.19942 Alpha virt. eigenvalues -- 2.20764 2.24416 2.27507 2.29700 2.32401 Alpha virt. eigenvalues -- 2.35681 2.36788 2.37193 2.40492 2.41895 Alpha virt. eigenvalues -- 2.46917 2.47794 2.51480 2.52394 2.59859 Alpha virt. eigenvalues -- 2.61797 2.62294 2.62600 2.68187 2.68526 Alpha virt. eigenvalues -- 2.74075 2.78382 2.80371 2.87155 2.87633 Alpha virt. eigenvalues -- 2.98146 2.98430 3.09213 3.09680 3.74323 Alpha virt. eigenvalues -- 3.74624 3.90266 3.91833 3.95439 4.08153 Alpha virt. eigenvalues -- 4.08996 4.19841 4.25871 4.31595 4.32335 Alpha virt. eigenvalues -- 4.40931 4.59163 4.61925 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.063940 2 C -0.278996 3 C 0.551217 4 N -0.693516 5 C -0.410792 6 O -0.562630 7 O -0.464005 8 S 0.120277 9 C -0.419415 10 C -0.065353 11 C 0.547415 12 N -0.677188 13 O -0.561898 14 O -0.460638 15 H 0.161886 16 H 0.173577 17 H 0.157964 18 H 0.306089 19 H 0.311096 20 H 0.158354 21 H 0.191304 22 H 0.411147 23 H 0.187165 24 H 0.169085 25 H 0.181292 26 H 0.309192 27 H 0.310166 28 H 0.411146 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.097946 2 C 0.052545 3 C 0.551217 4 N -0.076331 5 C -0.061133 6 O -0.151483 7 O -0.464005 8 S 0.120277 9 C -0.063166 10 C 0.115939 11 C 0.547415 12 N -0.057830 13 O -0.150752 14 O -0.460638 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6337.3771 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3534 Y= 1.5963 Z= 1.1858 Tot= 2.0196 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C7H14N2O4S1\MILO\21-Dec-2006\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_cystathionine_5347\\0,1\C,3.020 394303,-1.369302381,-0.4942484881\C,1.5682434931,-1.4703663241,0.02873 52277\C,3.7001098002,-2.7350896028,-0.3613095275\N,3.0444423159,-0.859 4204402,-1.8606591107\C,0.8691176782,-0.1094757797,0.0407214921\O,3.95 72178401,-3.0572607755,0.9294387821\O,3.9705827223,-3.4682556417,-1.28 74276983\S,-0.8595484687,-0.3126205479,0.6381726389\C,-1.438840282,1.4 149302389,0.396652249\C,-2.9722209418,1.4534961262,0.2707265563\C,-3.4 163531676,2.9036055583,0.0335323488\N,-3.6022938876,0.8470527624,1.431 8157807\O,-3.0270753098,3.3656924834,-1.1799624524\O,-4.0351036228,3.5 792545949,0.825609272\H,3.5671121637,-0.6679836995,0.1485794078\H,1.58 10687634,-1.9000335175,1.0362124345\H,1.0095511068,-2.1663602075,-0.61 15768158\H,4.0077732592,-0.6717000425,-2.135059677\H,2.7329411626,-1.6 042092946,-2.4852034312\H,1.4069910028,0.5810203432,0.7021145503\H,0.8 691736602,0.3147463869,-0.9669145474\H,4.3563976212,-3.9483781232,0.91 73736336\H,-0.9883528249,1.8176593479,-0.5149432029\H,-1.1185148739,2. 038967277,1.2407222568\H,-3.249473501,0.87361139,-0.6172820842\H,-4.60 84634954,0.7887485764,1.2854406426\H,-3.4786867281,1.4602663098,2.2373 281328\H,-3.3374591516,4.2899154629,-1.2357725901\\Version=IA64L-G03Re vC.02\State=1-A\HF=-1083.7713243\RMSD=8.551e-09\RMSF=5.174e-05\Dipole= 0.5360905,0.5410031,-0.2264818\PG=C01 [X(C7H14N2O4S1)]\\@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 27 minutes 39.1 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 00:38:02 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23783.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 28999. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------------- L_cystathionine_5347 -------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,3.020394303,-1.369302381,-0.4942484881 C,0,1.5682434931,-1.4703663241,0.0287352277 C,0,3.7001098002,-2.7350896028,-0.3613095275 N,0,3.0444423159,-0.8594204402,-1.8606591107 C,0,0.8691176782,-0.1094757797,0.0407214921 O,0,3.9572178401,-3.0572607755,0.9294387821 O,0,3.9705827223,-3.4682556417,-1.2874276983 S,0,-0.8595484687,-0.3126205479,0.6381726389 C,0,-1.438840282,1.4149302389,0.396652249 C,0,-2.9722209418,1.4534961262,0.2707265563 C,0,-3.4163531676,2.9036055583,0.0335323488 N,0,-3.6022938876,0.8470527624,1.4318157807 O,0,-3.0270753098,3.3656924834,-1.1799624524 O,0,-4.0351036228,3.5792545949,0.825609272 H,0,3.5671121637,-0.6679836995,0.1485794078 H,0,1.5810687634,-1.9000335175,1.0362124345 H,0,1.0095511068,-2.1663602075,-0.6115768158 H,0,4.0077732592,-0.6717000425,-2.135059677 H,0,2.7329411626,-1.6042092946,-2.4852034312 H,0,1.4069910028,0.5810203432,0.7021145503 H,0,0.8691736602,0.3147463869,-0.9669145474 H,0,4.3563976212,-3.9483781232,0.9173736336 H,0,-0.9883528249,1.8176593479,-0.5149432029 H,0,-1.1185148739,2.038967277,1.2407222568 H,0,-3.249473501,0.87361139,-0.6172820842 H,0,-4.6084634954,0.7887485764,1.2854406426 H,0,-3.4786867281,1.4602663098,2.2373281328 H,0,-3.3374591516,4.2899154629,-1.2357725901 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546760 0.000000 3 C 1.531359 2.509286 0.000000 4 N 1.458642 2.474314 2.489193 0.000000 5 C 2.549774 1.530014 3.882009 2.984912 0.000000 6 O 2.398693 3.006110 1.354965 3.667193 4.360690 7 O 2.436718 3.390440 1.211769 2.827075 4.760721 8 S 4.177668 2.757891 5.259069 4.667365 1.840245 9 C 5.332019 4.183641 6.648758 5.510712 2.788758 10 C 6.668194 5.405862 7.903399 6.789155 4.153512 11 C 7.743902 6.631580 9.088170 7.712989 5.238699 12 N 7.244443 5.837253 8.328994 7.611277 4.779499 13 O 7.711178 6.779777 9.118375 7.428207 5.361640 14 O 8.718388 7.584931 10.055508 8.777121 6.186612 15 H 1.097258 2.157234 2.133214 2.084915 2.757306 16 H 2.166944 1.095349 2.672213 3.408255 2.168865 17 H 2.166231 1.098428 2.761375 2.721963 2.162403 18 H 2.038094 3.357258 2.738325 1.019088 3.860217 19 H 2.025268 2.773864 2.593305 1.020686 3.476832 20 H 2.799663 2.165093 4.169634 3.365104 1.097057 21 H 2.772577 2.160242 4.205051 2.628543 1.093295 22 H 3.229429 3.834583 1.880908 4.356645 5.259925 23 H 5.121251 4.200343 6.537034 5.024057 2.733644 24 H 5.635334 4.582904 6.969739 5.945539 3.163304 25 H 6.660108 5.396477 7.834855 6.645507 4.285116 26 H 8.125512 6.695866 9.173964 8.436905 5.688588 27 H 7.596448 6.240032 8.711432 8.045226 5.117868 28 H 8.543940 7.671098 9.982122 8.224039 6.219274 6 7 8 9 10 6 O 0.000000 7 O 2.254682 0.000000 8 S 5.551497 6.082445 0.000000 9 C 7.028641 7.479538 1.838027 0.000000 10 C 8.294453 8.651821 2.778051 1.539026 0.000000 11 C 9.523871 9.844408 4.152945 2.501713 1.535035 12 N 8.523043 9.130423 3.081779 2.464666 1.453580 13 O 9.720301 9.781698 4.640450 2.968784 2.400834 14 O 10.389000 10.873056 5.026527 3.407182 2.440587 15 H 2.543731 3.172763 4.467808 5.427673 6.875934 16 H 2.645120 3.683531 2.938525 4.529666 5.706538 17 H 3.443424 3.304454 2.914062 4.453851 5.453103 18 H 3.883891 2.922428 5.613428 6.358395 7.682746 19 H 3.907684 2.537931 4.932511 5.901191 7.035168 20 H 4.448868 5.189115 2.437188 2.981186 4.486068 21 H 4.950011 4.902303 2.440978 2.897697 4.193426 22 H 0.976514 2.289218 6.364179 7.913344 9.127269 23 H 7.092937 7.288942 2.425770 1.093680 2.164630 24 H 7.199410 7.913278 2.441331 1.097490 2.172532 25 H 8.353472 8.451634 2.948738 2.144640 1.096218 26 H 9.396245 9.916742 3.960598 3.350904 2.036866 27 H 8.798369 9.602388 3.544053 2.747930 2.030782 28 H 10.577403 10.658300 5.552932 3.812493 3.232370 11 12 13 14 15 11 C 0.000000 12 N 2.493828 0.000000 13 O 1.355593 3.673664 0.000000 14 O 1.211090 2.831914 2.254783 0.000000 15 H 7.844633 7.439248 7.843397 8.734477 0.000000 16 H 7.003895 5.879646 7.339911 7.849098 2.500042 17 H 6.760869 5.875817 6.871755 7.779854 3.060080 18 H 8.520754 8.540628 8.167120 9.566820 2.325769 19 H 8.029835 7.841360 7.718897 9.145283 2.917048 20 H 5.395003 5.069139 5.563952 6.214584 2.555883 21 H 5.105764 5.102086 4.953223 6.158092 3.080415 22 H 10.399351 9.305997 10.602364 11.273463 3.460492 23 H 2.715749 3.400682 2.644815 3.766031 5.231725 24 H 2.735867 2.761582 3.355967 3.324349 5.520458 25 H 2.138290 2.079421 2.564476 3.165384 7.030569 26 H 2.731487 1.018431 3.901236 2.885673 8.381799 27 H 2.635115 1.019882 3.938588 2.606273 7.650856 28 H 1.881280 4.363424 0.976545 2.289332 8.612218 16 17 18 19 20 16 H 0.000000 17 H 1.764305 0.000000 18 H 4.177878 3.680264 0.000000 19 H 3.716812 2.607022 1.617829 0.000000 20 H 2.509493 3.071131 4.047584 4.085629 0.000000 21 H 3.069945 2.510351 3.491196 3.075910 1.773642 22 H 3.451418 4.088357 4.491715 4.439400 5.409324 23 H 4.777997 4.457956 5.812311 5.425785 2.957732 24 H 4.779676 5.064036 6.709877 6.479890 2.965449 25 H 5.810447 5.232662 7.573590 6.739289 4.848616 26 H 6.752923 6.625212 9.384683 8.593034 6.047240 27 H 6.191560 6.435290 8.928053 8.383176 5.196133 28 H 8.226135 7.808304 8.909477 8.552868 6.326225 21 22 23 24 25 21 H 0.000000 22 H 5.821126 0.000000 23 H 2.431755 7.991563 0.000000 24 H 3.434749 8.119577 1.774339 0.000000 25 H 4.171070 9.135427 2.452421 3.057976 0.000000 26 H 5.941573 10.146161 4.171959 3.707396 2.339746 27 H 5.521166 9.611673 3.728873 2.626505 2.923269 28 H 5.793964 11.476104 3.485677 4.015409 3.472953 26 27 28 26 H 0.000000 27 H 1.622782 0.000000 28 H 4.497793 4.482108 0.000000 Framework group C1[X(C7H14N2O4S)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.282718 0.550093 0.403998 2 6 0 2.120125 -0.347375 -0.081181 3 6 0 4.614603 -0.086600 -0.003143 4 7 0 3.131964 1.910511 -0.100155 5 6 0 0.761976 0.166429 0.400878 6 8 0 4.890182 -1.203250 0.713152 7 8 0 5.345797 0.331832 -0.874151 8 16 0 -0.571437 -0.926538 -0.242500 9 6 0 -2.022765 0.019820 0.371011 10 6 0 -3.272102 -0.314030 -0.463436 11 6 0 -4.453128 0.520049 0.052144 12 7 0 -3.535598 -1.743479 -0.451604 13 8 0 -4.295225 1.842139 -0.202365 14 8 0 -5.419721 0.073537 0.629262 15 1 0 3.256401 0.580392 1.500522 16 1 0 2.287238 -1.370215 0.273304 17 1 0 2.133437 -0.380350 -1.179033 18 1 0 3.826222 2.513318 0.339357 19 1 0 3.371887 1.912088 -1.092241 20 1 0 0.733095 0.173632 1.497530 21 1 0 0.608453 1.190287 0.049537 22 1 0 5.732553 -1.553714 0.365064 23 1 0 -1.808852 1.089634 0.294358 24 1 0 -2.205609 -0.217402 1.426842 25 1 0 -3.076099 -0.005641 -1.496961 26 1 0 -4.300795 -1.957042 -1.088837 27 1 0 -3.867461 -2.014293 0.473970 28 1 0 -5.078854 2.290295 0.170089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7141697 0.1684228 0.1585241 206 basis functions, 312 primitive gaussians, 206 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 989.0654294158 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess 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) 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) SCF Done: E(RPBE+HF-PBE) = -1077.31937370 A.U. after 12 cycles Convg = 0.6116D-08 -V/T = 2.0089 S**2 = 0.0000 NROrb= 206 NOA= 59 NOB= 59 NVA= 147 NVB= 147 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 155.5428 Anisotropy = 24.1759 XX= 165.0583 YX= -11.0734 ZX= 0.9310 XY= -1.9597 YY= 164.9284 ZY= -6.2960 XZ= -1.9247 YZ= -1.1557 ZZ= 136.6416 Eigenvalues: 136.0950 158.8733 171.6601 2 C Isotropic = 175.3110 Anisotropy = 32.1590 XX= 194.1625 YX= 11.1965 ZX= 2.9529 XY= 1.9103 YY= 174.1245 ZY= 4.6198 XZ= 4.3991 YZ= 5.3480 ZZ= 157.6458 Eigenvalues: 156.1658 173.0168 196.7503 3 C Isotropic = 46.1260 Anisotropy = 90.6755 XX= 52.7769 YX= 55.2503 ZX= -4.1839 XY= 68.3413 YY= 8.8352 ZY= 32.2423 XZ= -14.6307 YZ= 44.2767 ZZ= 76.7660 Eigenvalues: -45.8822 77.6840 106.5764 4 N Isotropic = 247.2820 Anisotropy = 26.7156 XX= 225.7528 YX= 9.9205 ZX= 2.6341 XY= 11.4164 YY= 258.0493 ZY= 4.5236 XZ= 10.3124 YZ= 1.9315 ZZ= 258.0438 Eigenvalues: 221.7678 254.9857 265.0924 5 C Isotropic = 174.3034 Anisotropy = 35.3825 XX= 196.4586 YX= 6.0613 ZX= -2.1306 XY= 5.2426 YY= 168.3266 ZY= 13.2475 XZ= 4.2066 YZ= 12.2592 ZZ= 158.1250 Eigenvalues: 149.3745 175.6440 197.8917 6 O Isotropic = 165.7378 Anisotropy = 166.8889 XX= 75.6409 YX= 38.9667 ZX= 61.3414 XY= -59.5785 YY= 253.3355 ZY= -1.6638 XZ= 125.6365 YZ= -66.5323 ZZ= 168.2371 Eigenvalues: 17.2446 202.9718 276.9971 7 O Isotropic = -55.4384 Anisotropy = 565.7776 XX= -88.3420 YX= 116.5069 ZX= 199.6966 XY= 102.6132 YY= -81.8343 ZY= 252.0322 XZ= 178.5464 YZ= 234.5942 ZZ= 3.8611 Eigenvalues: -298.0507 -190.0112 321.7467 8 S Isotropic = 576.3889 Anisotropy = 333.5159 XX= 798.6086 YX= 6.0139 ZX= -8.7561 XY= 6.1926 YY= 449.4283 ZY= -4.7471 XZ= 4.0222 YZ= 5.0642 ZZ= 481.1298 Eigenvalues: 449.3204 481.1134 798.7328 9 C Isotropic = 168.8326 Anisotropy = 37.2640 XX= 192.1614 YX= -2.4657 ZX= 6.5718 XY= -6.3588 YY= 167.9023 ZY= 12.1365 XZ= 9.2818 YZ= 16.8577 ZZ= 146.4342 Eigenvalues: 137.6232 175.1994 193.6753 10 C Isotropic = 155.8542 Anisotropy = 24.2628 XX= 163.2753 YX= -12.5126 ZX= -1.2140 XY= 0.0074 YY= 166.6284 ZY= 2.4651 XZ= 0.0845 YZ= 8.0611 ZZ= 137.6590 Eigenvalues: 136.7214 158.8118 172.0294 11 C Isotropic = 47.1446 Anisotropy = 88.8049 XX= 80.9098 YX= 24.6910 ZX= 12.7403 XY= 41.5954 YY= -36.3506 ZY= -2.2932 XZ= 11.5957 YZ= 8.7180 ZZ= 96.8746 Eigenvalues: -45.0701 80.1560 106.3479 12 N Isotropic = 243.8785 Anisotropy = 27.5828 XX= 232.1761 YX= 14.5194 ZX= 6.0707 XY= 13.4227 YY= 246.9064 ZY= 6.5550 XZ= 12.4387 YZ= 0.4645 ZZ= 252.5529 Eigenvalues: 222.4272 246.9412 262.2670 13 O Isotropic = 164.4985 Anisotropy = 167.0501 XX= 53.8066 YX= 81.7722 ZX= 68.8313 XY= -38.0747 YY= 271.2597 ZY= 8.4908 XZ= 76.8222 YZ= -51.4703 ZZ= 168.4291 Eigenvalues: 15.1452 202.4850 275.8652 14 O Isotropic = -57.6001 Anisotropy = 564.5729 XX= -126.8878 YX= -15.1123 ZX= 239.2626 XY= -23.1233 YY= -239.2058 ZY= 81.2771 XZ= 217.3169 YZ= 76.3439 ZZ= 193.2934 Eigenvalues: -298.7982 -192.7839 318.7818 15 H Isotropic = 28.8315 Anisotropy = 6.3488 XX= 27.4595 YX= -0.1537 ZX= 2.0122 XY= -0.2375 YY= 26.5395 ZY= -0.8137 XZ= 1.2918 YZ= -0.5283 ZZ= 32.4956 Eigenvalues: 26.4646 26.9660 33.0640 16 H Isotropic = 30.0256 Anisotropy = 7.8443 XX= 32.7553 YX= -1.6130 ZX= 0.5199 XY= -0.9401 YY= 33.9499 ZY= -2.7950 XZ= 1.2807 YZ= -1.7819 ZZ= 23.3717 Eigenvalues: 22.8579 31.9638 35.2552 17 H Isotropic = 30.3982 Anisotropy = 5.4319 XX= 32.2491 YX= 0.9385 ZX= -1.2725 XY= 1.8935 YY= 25.6949 ZY= 2.9275 XZ= -0.4423 YZ= 1.6340 ZZ= 33.2505 Eigenvalues: 24.7212 32.4538 34.0195 18 H Isotropic = 31.6081 Anisotropy = 17.2542 XX= 29.6361 YX= 7.3073 ZX= 3.8918 XY= 6.8273 YY= 36.9583 ZY= 3.5480 XZ= 3.5994 YZ= 4.1592 ZZ= 28.2298 Eigenvalues: 24.6100 27.1033 43.1109 19 H Isotropic = 31.3460 Anisotropy = 13.7321 XX= 26.7382 YX= 0.2263 ZX= -2.6816 XY= 1.2535 YY= 28.6594 ZY= -3.9064 XZ= -2.8874 YZ= -3.6189 ZZ= 38.6403 Eigenvalues: 26.1127 27.4245 40.5007 20 H Isotropic = 29.6549 Anisotropy = 7.2562 XX= 31.3531 YX= 1.6898 ZX= 0.0136 XY= 2.1939 YY= 23.6986 ZY= 2.7213 XZ= 0.6875 YZ= 1.3981 ZZ= 33.9129 Eigenvalues: 22.8966 31.5757 34.4923 21 H Isotropic = 28.8074 Anisotropy = 7.9243 XX= 32.1530 YX= 1.3068 ZX= 0.0982 XY= 1.5894 YY= 32.8315 ZY= -2.3939 XZ= 1.0953 YZ= -1.4648 ZZ= 21.4377 Eigenvalues: 21.0579 31.2741 34.0903 22 H Isotropic = 26.6705 Anisotropy = 13.8678 XX= 30.5575 YX= -5.4198 ZX= 0.8127 XY= -7.8939 YY= 27.6447 ZY= 3.0178 XZ= 2.2932 YZ= 1.0392 ZZ= 21.8092 Eigenvalues: 19.4828 24.6129 35.9157 23 H Isotropic = 29.4577 Anisotropy = 7.3270 XX= 32.1952 YX= -1.0064 ZX= 0.4739 XY= -0.3312 YY= 34.0146 ZY= 0.6732 XZ= 1.2490 YZ= 2.2410 ZZ= 22.1633 Eigenvalues: 21.9015 32.1293 34.3424 24 H Isotropic = 29.1335 Anisotropy = 6.8426 XX= 30.8965 YX= -1.3786 ZX= -2.0026 XY= -0.9894 YY= 23.7592 ZY= 1.0843 XZ= -1.0633 YZ= -0.3368 ZZ= 32.7449 Eigenvalues: 23.5661 30.1392 33.6953 25 H Isotropic = 28.4128 Anisotropy = 6.2222 XX= 26.8501 YX= -0.0120 ZX= 0.8553 XY= 0.0314 YY= 27.4006 ZY= -3.2042 XZ= -0.2071 YZ= -2.4619 ZZ= 30.9878 Eigenvalues: 25.8146 26.8629 32.5610 26 H Isotropic = 31.4945 Anisotropy = 17.3798 XX= 32.4269 YX= 5.8381 ZX= 7.5654 XY= 5.5858 YY= 30.2527 ZY= 3.7825 XZ= 6.7635 YZ= 4.4204 ZZ= 31.8040 Eigenvalues: 24.5416 26.8609 43.0811 27 H Isotropic = 31.4137 Anisotropy = 13.5695 XX= 28.3005 YX= 2.9140 ZX= -3.9486 XY= 3.8431 YY= 31.2646 ZY= -5.2336 XZ= -3.2065 YZ= -5.2789 ZZ= 34.6760 Eigenvalues: 26.0886 27.6925 40.4600 28 H Isotropic = 26.6515 Anisotropy = 13.7025 XX= 26.3856 YX= -5.6882 ZX= 0.4497 XY= -8.6859 YY= 29.7659 ZY= 3.6601 XZ= 0.3486 YZ= 1.9680 ZZ= 23.8029 Eigenvalues: 19.6166 24.5513 35.7865 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.51361 -19.17036 -19.16849 -19.11966 -19.11750 Alpha occ. eigenvalues -- -14.30293 -14.30249 -10.31310 -10.31082 -10.22771 Alpha occ. eigenvalues -- -10.22469 -10.20913 -10.19601 -10.18650 -7.96977 Alpha occ. eigenvalues -- -5.90370 -5.89951 -5.89157 -1.15418 -1.15222 Alpha occ. eigenvalues -- -1.06360 -1.06151 -0.93039 -0.92834 -0.83044 Alpha occ. eigenvalues -- -0.79574 -0.75315 -0.71167 -0.65694 -0.61294 Alpha occ. eigenvalues -- -0.60166 -0.59656 -0.53632 -0.53241 -0.51470 Alpha occ. eigenvalues -- -0.51113 -0.49233 -0.48961 -0.47604 -0.46501 Alpha occ. eigenvalues -- -0.45949 -0.45372 -0.43441 -0.41663 -0.41410 Alpha occ. eigenvalues -- -0.40571 -0.40006 -0.37581 -0.37200 -0.35864 Alpha occ. eigenvalues -- -0.35241 -0.32877 -0.32589 -0.31326 -0.29184 Alpha occ. eigenvalues -- -0.28811 -0.24860 -0.24774 -0.21801 Alpha virt. eigenvalues -- 0.00778 0.01728 0.05932 0.10281 0.10829 Alpha virt. eigenvalues -- 0.11361 0.11966 0.13468 0.14755 0.15830 Alpha virt. eigenvalues -- 0.15988 0.18383 0.18868 0.19469 0.20890 Alpha virt. eigenvalues -- 0.21165 0.22117 0.22915 0.23406 0.25122 Alpha virt. eigenvalues -- 0.25373 0.26222 0.26949 0.28215 0.30599 Alpha virt. eigenvalues -- 0.35426 0.36281 0.45026 0.45403 0.51921 Alpha virt. eigenvalues -- 0.55121 0.57033 0.58714 0.63315 0.64664 Alpha virt. eigenvalues -- 0.67796 0.69038 0.70065 0.72233 0.73520 Alpha virt. eigenvalues -- 0.74365 0.75085 0.76197 0.78581 0.79921 Alpha virt. eigenvalues -- 0.82335 0.83127 0.83988 0.86267 0.88082 Alpha virt. eigenvalues -- 0.91168 0.92946 0.94403 0.97113 0.97619 Alpha virt. eigenvalues -- 0.98102 0.99308 1.00348 1.01898 1.02097 Alpha virt. eigenvalues -- 1.02592 1.05149 1.06169 1.07324 1.10025 Alpha virt. eigenvalues -- 1.10304 1.11424 1.12624 1.14781 1.16009 Alpha virt. eigenvalues -- 1.17894 1.20808 1.26018 1.27218 1.28504 Alpha virt. eigenvalues -- 1.32794 1.34607 1.35388 1.36551 1.41977 Alpha virt. eigenvalues -- 1.43464 1.46202 1.46402 1.56108 1.57319 Alpha virt. eigenvalues -- 1.60074 1.60696 1.62149 1.62401 1.66669 Alpha virt. eigenvalues -- 1.67127 1.68814 1.71567 1.87597 1.92495 Alpha virt. eigenvalues -- 1.97265 1.98062 1.99088 2.01358 2.04641 Alpha virt. eigenvalues -- 2.04925 2.06149 2.06702 2.08251 2.08600 Alpha virt. eigenvalues -- 2.10318 2.13159 2.18953 2.20183 2.22166 Alpha virt. eigenvalues -- 2.22999 2.24315 2.26494 2.27517 2.29422 Alpha virt. eigenvalues -- 2.30318 2.37304 2.39125 2.43632 2.45734 Alpha virt. eigenvalues -- 2.48129 2.51050 2.51118 2.54066 2.58169 Alpha virt. eigenvalues -- 2.59806 2.61301 2.63729 2.63915 2.64430 Alpha virt. eigenvalues -- 2.69165 2.69636 2.72295 2.76929 2.77356 Alpha virt. eigenvalues -- 2.85055 2.86543 2.88464 2.90827 2.93300 Alpha virt. eigenvalues -- 2.95197 2.96424 3.17207 3.18027 3.38633 Alpha virt. eigenvalues -- 3.39579 3.55418 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.164687 2 C -0.288359 3 C 0.649106 4 N -0.473430 5 C -0.471832 6 O -0.471924 7 O -0.500369 8 S 0.205102 9 C -0.436566 10 C -0.183601 11 C 0.649189 12 N -0.461339 13 O -0.471721 14 O -0.497812 15 H 0.207194 16 H 0.187370 17 H 0.176655 18 H 0.197688 19 H 0.201306 20 H 0.171279 21 H 0.199927 22 H 0.284281 23 H 0.196370 24 H 0.179309 25 H 0.228085 26 H 0.201789 27 H 0.202423 28 H 0.284567 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042507 2 C 0.075666 3 C 0.649106 4 N -0.074436 5 C -0.100625 6 O -0.187643 7 O -0.500369 8 S 0.205102 9 C -0.060886 10 C 0.044484 11 C 0.649189 12 N -0.057127 13 O -0.187154 14 O -0.497812 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6334.3641 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3134 Y= 1.6579 Z= 1.1534 Tot= 2.0438 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C7H14N2O4S1\MILO\21-Dec-2006\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_cystathionine_53 47\\0,1\C,0,3.020394303,-1.369302381,-0.4942484881\C,0,1.5682434931,-1 .4703663241,0.0287352277\C,0,3.7001098002,-2.7350896028,-0.3613095275\ N,0,3.0444423159,-0.8594204402,-1.8606591107\C,0,0.8691176782,-0.10947 57797,0.0407214921\O,0,3.9572178401,-3.0572607755,0.9294387821\O,0,3.9 705827223,-3.4682556417,-1.2874276983\S,0,-0.8595484687,-0.3126205479, 0.6381726389\C,0,-1.438840282,1.4149302389,0.396652249\C,0,-2.97222094 18,1.4534961262,0.2707265563\C,0,-3.4163531676,2.9036055583,0.03353234 88\N,0,-3.6022938876,0.8470527624,1.4318157807\O,0,-3.0270753098,3.365 6924834,-1.1799624524\O,0,-4.0351036228,3.5792545949,0.825609272\H,0,3 .5671121637,-0.6679836995,0.1485794078\H,0,1.5810687634,-1.9000335175, 1.0362124345\H,0,1.0095511068,-2.1663602075,-0.6115768158\H,0,4.007773 2592,-0.6717000425,-2.135059677\H,0,2.7329411626,-1.6042092946,-2.4852 034312\H,0,1.4069910028,0.5810203432,0.7021145503\H,0,0.8691736602,0.3 147463869,-0.9669145474\H,0,4.3563976212,-3.9483781232,0.9173736336\H, 0,-0.9883528249,1.8176593479,-0.5149432029\H,0,-1.1185148739,2.0389672 77,1.2407222568\H,0,-3.249473501,0.87361139,-0.6172820842\H,0,-4.60846 34954,0.7887485764,1.2854406426\H,0,-3.4786867281,1.4602663098,2.23732 81328\H,0,-3.3374591516,4.2899154629,-1.2357725901\\Version=IA64L-G03R evC.02\State=1-A\HF=-1077.3193737\RMSD=6.116e-09\Dipole=0.5240716,0.55 5385,-0.2518897\PG=C01 [X(C7H14N2O4S1)]\\@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 0 minutes 48.4 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 00:38:52 2006.