Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-2713.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 2714. 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 22-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------ Thiamin_3668 ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -1.5817 -2.817 1.6023 O 2.5251 -4.8171 -0.0613 N -0.7223 3.9377 0.6464 N -0.7807 -0.3277 1.5344 N -0.8163 3.4443 -1.5605 N -0.8773 1.2619 -2.3765 C 1.5052 -3.8255 -0.0237 C 1.0934 -3.5315 1.4363 C -0.8832 1.1067 1.4158 C -0.8805 3.0654 -4.008 C 1.7166 -0.4343 1.4418 C -0.8588 2.594 -2.6178 C -0.7958 3.0066 -0.2749 C 0.1064 -2.4318 1.5308 C 0.3674 -1.052 1.5126 C -0.8414 1.6198 0.0144 C -1.8737 -1.1163 1.5839 C -0.8694 0.7672 -1.1171 H 2.7264 -4.9397 -1.0129 H -0.8079 4.8391 0.4134 H -0.5742 3.7072 1.541 H 0.6494 -4.1928 -0.5951 H 1.8886 -2.9287 -0.5156 H 0.684 -4.4459 1.8725 H 1.9744 -3.2966 2.036 H -1.8105 1.4699 1.8704 H -0.0922 1.5762 2.0057 H 0.0043 2.699 -4.5308 H -1.7709 2.6856 -4.5115 H -0.8903 4.1548 -4.0624 H 1.7834 0.2108 0.5647 H 1.8904 0.1681 2.3346 H 2.537 -1.1458 1.3701 H -2.8333 -0.762 1.579 H -0.8916 -0.2497 -1.038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,14) 1.733 estimate D2E/DX2 ! ! R2 R(1,17) 1.7257 estimate D2E/DX2 ! ! R3 R(2,7) 1.423 estimate D2E/DX2 ! ! R4 R(2,19) 0.9804 estimate D2E/DX2 ! ! R5 R(3,13) 1.3119 estimate D2E/DX2 ! ! R6 R(3,20) 0.935 estimate D2E/DX2 ! ! R7 R(3,21) 0.9356 estimate D2E/DX2 ! ! R8 R(4,9) 1.4429 estimate D2E/DX2 ! ! R9 R(4,15) 1.3577 estimate D2E/DX2 ! ! R10 R(4,17) 1.3487 estimate D2E/DX2 ! ! R11 R(5,12) 1.3575 estimate D2E/DX2 ! ! R12 R(5,13) 1.3582 estimate D2E/DX2 ! ! R13 R(6,12) 1.3539 estimate D2E/DX2 ! ! R14 R(6,18) 1.3531 estimate D2E/DX2 ! ! R15 R(7,8) 1.5452 estimate D2E/DX2 ! ! R16 R(7,22) 1.0926 estimate D2E/DX2 ! ! R17 R(7,23) 1.0923 estimate D2E/DX2 ! ! R18 R(8,14) 1.4807 estimate D2E/DX2 ! ! R19 R(8,24) 1.0927 estimate D2E/DX2 ! ! R20 R(8,25) 1.0913 estimate D2E/DX2 ! ! R21 R(9,16) 1.493 estimate D2E/DX2 ! ! R22 R(9,26) 1.0947 estimate D2E/DX2 ! ! R23 R(9,27) 1.0927 estimate D2E/DX2 ! ! R24 R(10,12) 1.4681 estimate D2E/DX2 ! ! R25 R(10,28) 1.0911 estimate D2E/DX2 ! ! R26 R(10,29) 1.0911 estimate D2E/DX2 ! ! R27 R(10,30) 1.0908 estimate D2E/DX2 ! ! R28 R(11,15) 1.4856 estimate D2E/DX2 ! ! R29 R(11,31) 1.0908 estimate D2E/DX2 ! ! R30 R(11,32) 1.091 estimate D2E/DX2 ! ! R31 R(11,33) 1.0883 estimate D2E/DX2 ! ! R32 R(13,16) 1.4174 estimate D2E/DX2 ! ! R33 R(14,15) 1.4044 estimate D2E/DX2 ! ! R34 R(16,18) 1.417 estimate D2E/DX2 ! ! R35 R(17,34) 1.0229 estimate D2E/DX2 ! ! R36 R(18,35) 1.0202 estimate D2E/DX2 ! ! A1 A(14,1,17) 86.866 estimate D2E/DX2 ! ! A2 A(7,2,19) 105.0679 estimate D2E/DX2 ! ! A3 A(13,3,20) 120.2725 estimate D2E/DX2 ! ! A4 A(13,3,21) 120.3637 estimate D2E/DX2 ! ! A5 A(20,3,21) 119.3602 estimate D2E/DX2 ! ! A6 A(9,4,15) 126.0924 estimate D2E/DX2 ! ! A7 A(9,4,17) 121.7827 estimate D2E/DX2 ! ! A8 A(15,4,17) 111.9609 estimate D2E/DX2 ! ! A9 A(12,5,13) 122.4014 estimate D2E/DX2 ! ! A10 A(12,6,18) 121.7033 estimate D2E/DX2 ! ! A11 A(2,7,8) 110.3997 estimate D2E/DX2 ! ! A12 A(2,7,22) 108.2591 estimate D2E/DX2 ! ! A13 A(2,7,23) 107.9772 estimate D2E/DX2 ! ! A14 A(8,7,22) 110.4478 estimate D2E/DX2 ! ! A15 A(8,7,23) 111.2736 estimate D2E/DX2 ! ! A16 A(22,7,23) 108.3852 estimate D2E/DX2 ! ! A17 A(7,8,14) 112.2879 estimate D2E/DX2 ! ! A18 A(7,8,24) 108.5308 estimate D2E/DX2 ! ! A19 A(7,8,25) 110.1838 estimate D2E/DX2 ! ! A20 A(14,8,24) 110.26 estimate D2E/DX2 ! ! A21 A(14,8,25) 110.0711 estimate D2E/DX2 ! ! A22 A(24,8,25) 105.2611 estimate D2E/DX2 ! ! A23 A(4,9,16) 114.6332 estimate D2E/DX2 ! ! A24 A(4,9,26) 110.8451 estimate D2E/DX2 ! ! A25 A(4,9,27) 109.3488 estimate D2E/DX2 ! ! A26 A(16,9,26) 107.4266 estimate D2E/DX2 ! ! A27 A(16,9,27) 109.8035 estimate D2E/DX2 ! ! A28 A(26,9,27) 104.2666 estimate D2E/DX2 ! ! A29 A(12,10,28) 109.5068 estimate D2E/DX2 ! ! A30 A(12,10,29) 109.7097 estimate D2E/DX2 ! ! A31 A(12,10,30) 111.5947 estimate D2E/DX2 ! ! A32 A(28,10,29) 108.8904 estimate D2E/DX2 ! ! A33 A(28,10,30) 108.5888 estimate D2E/DX2 ! ! A34 A(29,10,30) 108.4989 estimate D2E/DX2 ! ! A35 A(15,11,31) 109.8668 estimate D2E/DX2 ! ! A36 A(15,11,32) 109.5895 estimate D2E/DX2 ! ! A37 A(15,11,33) 114.5781 estimate D2E/DX2 ! ! A38 A(31,11,32) 108.7666 estimate D2E/DX2 ! ! A39 A(31,11,33) 106.7076 estimate D2E/DX2 ! ! A40 A(32,11,33) 107.1465 estimate D2E/DX2 ! ! A41 A(5,12,6) 118.5492 estimate D2E/DX2 ! ! A42 A(5,12,10) 122.4715 estimate D2E/DX2 ! ! A43 A(6,12,10) 118.9789 estimate D2E/DX2 ! ! A44 A(3,13,5) 115.902 estimate D2E/DX2 ! ! A45 A(3,13,16) 123.5643 estimate D2E/DX2 ! ! A46 A(5,13,16) 120.5316 estimate D2E/DX2 ! ! A47 A(1,14,8) 119.1352 estimate D2E/DX2 ! ! A48 A(1,14,15) 113.5754 estimate D2E/DX2 ! ! A49 A(8,14,15) 127.2277 estimate D2E/DX2 ! ! A50 A(4,15,11) 123.1589 estimate D2E/DX2 ! ! A51 A(4,15,14) 111.5175 estimate D2E/DX2 ! ! A52 A(11,15,14) 125.3048 estimate D2E/DX2 ! ! A53 A(9,16,13) 121.9212 estimate D2E/DX2 ! ! A54 A(9,16,18) 122.8326 estimate D2E/DX2 ! ! A55 A(13,16,18) 115.2361 estimate D2E/DX2 ! ! A56 A(1,17,4) 116.0726 estimate D2E/DX2 ! ! A57 A(1,17,34) 120.0084 estimate D2E/DX2 ! ! A58 A(4,17,34) 123.886 estimate D2E/DX2 ! ! A59 A(6,18,16) 121.5566 estimate D2E/DX2 ! ! A60 A(6,18,35) 115.8779 estimate D2E/DX2 ! ! A61 A(16,18,35) 122.5641 estimate D2E/DX2 ! ! D1 D(17,1,14,8) -176.6448 estimate D2E/DX2 ! ! D2 D(17,1,14,15) 0.7044 estimate D2E/DX2 ! ! D3 D(14,1,17,4) -0.2921 estimate D2E/DX2 ! ! D4 D(14,1,17,34) 177.7011 estimate D2E/DX2 ! ! D5 D(19,2,7,8) -179.8442 estimate D2E/DX2 ! ! D6 D(19,2,7,22) 59.1458 estimate D2E/DX2 ! ! D7 D(19,2,7,23) -57.9982 estimate D2E/DX2 ! ! D8 D(20,3,13,5) 8.5844 estimate D2E/DX2 ! ! D9 D(20,3,13,16) -171.9315 estimate D2E/DX2 ! ! D10 D(21,3,13,5) -170.7242 estimate D2E/DX2 ! ! D11 D(21,3,13,16) 8.7599 estimate D2E/DX2 ! ! D12 D(15,4,9,16) 82.1017 estimate D2E/DX2 ! ! D13 D(15,4,9,26) -156.086 estimate D2E/DX2 ! ! D14 D(15,4,9,27) -41.6808 estimate D2E/DX2 ! ! D15 D(17,4,9,16) -92.8605 estimate D2E/DX2 ! ! D16 D(17,4,9,26) 28.9518 estimate D2E/DX2 ! ! D17 D(17,4,9,27) 143.3569 estimate D2E/DX2 ! ! D18 D(9,4,15,11) 3.8514 estimate D2E/DX2 ! ! D19 D(9,4,15,14) -174.6477 estimate D2E/DX2 ! ! D20 D(17,4,15,11) 179.235 estimate D2E/DX2 ! ! D21 D(17,4,15,14) 0.7359 estimate D2E/DX2 ! ! D22 D(9,4,17,1) 175.4071 estimate D2E/DX2 ! ! D23 D(9,4,17,34) -2.4994 estimate D2E/DX2 ! ! D24 D(15,4,17,1) -0.2049 estimate D2E/DX2 ! ! D25 D(15,4,17,34) -178.1115 estimate D2E/DX2 ! ! D26 D(13,5,12,6) -0.199 estimate D2E/DX2 ! ! D27 D(13,5,12,10) -179.9765 estimate D2E/DX2 ! ! D28 D(12,5,13,3) 178.4257 estimate D2E/DX2 ! ! D29 D(12,5,13,16) -1.0752 estimate D2E/DX2 ! ! D30 D(18,6,12,5) 0.7397 estimate D2E/DX2 ! ! D31 D(18,6,12,10) -179.4749 estimate D2E/DX2 ! ! D32 D(12,6,18,16) 0.0037 estimate D2E/DX2 ! ! D33 D(12,6,18,35) 179.5787 estimate D2E/DX2 ! ! D34 D(2,7,8,14) 175.6791 estimate D2E/DX2 ! ! D35 D(2,7,8,24) -62.1739 estimate D2E/DX2 ! ! D36 D(2,7,8,25) 52.5972 estimate D2E/DX2 ! ! D37 D(22,7,8,14) -64.6237 estimate D2E/DX2 ! ! D38 D(22,7,8,24) 57.5233 estimate D2E/DX2 ! ! D39 D(22,7,8,25) 172.2943 estimate D2E/DX2 ! ! D40 D(23,7,8,14) 55.8004 estimate D2E/DX2 ! ! D41 D(23,7,8,24) 177.9475 estimate D2E/DX2 ! ! D42 D(23,7,8,25) -67.2815 estimate D2E/DX2 ! ! D43 D(7,8,14,1) 95.0857 estimate D2E/DX2 ! ! D44 D(7,8,14,15) -81.8627 estimate D2E/DX2 ! ! D45 D(24,8,14,1) -26.0738 estimate D2E/DX2 ! ! D46 D(24,8,14,15) 156.9778 estimate D2E/DX2 ! ! D47 D(25,8,14,1) -141.7691 estimate D2E/DX2 ! ! D48 D(25,8,14,15) 41.2825 estimate D2E/DX2 ! ! D49 D(4,9,16,13) -173.6047 estimate D2E/DX2 ! ! D50 D(4,9,16,18) 7.6065 estimate D2E/DX2 ! ! D51 D(26,9,16,13) 62.7374 estimate D2E/DX2 ! ! D52 D(26,9,16,18) -116.0514 estimate D2E/DX2 ! ! D53 D(27,9,16,13) -50.065 estimate D2E/DX2 ! ! D54 D(27,9,16,18) 131.1462 estimate D2E/DX2 ! ! D55 D(28,10,12,5) 118.4545 estimate D2E/DX2 ! ! D56 D(28,10,12,6) -61.322 estimate D2E/DX2 ! ! D57 D(29,10,12,5) -122.0893 estimate D2E/DX2 ! ! D58 D(29,10,12,6) 58.1341 estimate D2E/DX2 ! ! D59 D(30,10,12,5) -1.8061 estimate D2E/DX2 ! ! D60 D(30,10,12,6) 178.4173 estimate D2E/DX2 ! ! D61 D(31,11,15,4) -56.3147 estimate D2E/DX2 ! ! D62 D(31,11,15,14) 121.9742 estimate D2E/DX2 ! ! D63 D(32,11,15,4) 63.1364 estimate D2E/DX2 ! ! D64 D(32,11,15,14) -118.5746 estimate D2E/DX2 ! ! D65 D(33,11,15,4) -176.4076 estimate D2E/DX2 ! ! D66 D(33,11,15,14) 1.8813 estimate D2E/DX2 ! ! D67 D(3,13,16,9) 3.3736 estimate D2E/DX2 ! ! D68 D(3,13,16,18) -177.7514 estimate D2E/DX2 ! ! D69 D(5,13,16,9) -177.1652 estimate D2E/DX2 ! ! D70 D(5,13,16,18) 1.7097 estimate D2E/DX2 ! ! D71 D(1,14,15,4) -0.9741 estimate D2E/DX2 ! ! D72 D(1,14,15,11) -179.4344 estimate D2E/DX2 ! ! D73 D(8,14,15,4) 176.1178 estimate D2E/DX2 ! ! D74 D(8,14,15,11) -2.3425 estimate D2E/DX2 ! ! D75 D(9,16,18,6) 177.6617 estimate D2E/DX2 ! ! D76 D(9,16,18,35) -1.8846 estimate D2E/DX2 ! ! D77 D(13,16,18,6) -1.2019 estimate D2E/DX2 ! ! D78 D(13,16,18,35) 179.2518 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 185 maximum allowed number of steps= 210. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.861458 0.000000 3 N 6.875921 9.364452 0.000000 4 N 2.615880 5.799076 4.357246 0.000000 5 N 7.056417 9.036774 2.263335 4.879309 0.000000 6 N 5.741468 7.341030 4.040032 4.222712 2.330761 7 C 3.631790 1.422983 8.104200 4.459554 7.784671 8 C 2.773847 2.438306 7.727202 3.712978 7.828764 9 C 3.989750 6.992120 2.938099 1.442940 3.785130 10 C 8.159030 9.450310 4.738077 6.499330 2.477487 11 C 4.072076 4.703394 5.069051 2.501289 5.520229 12 C 6.900054 8.538786 3.532586 5.077716 1.357461 13 C 6.168941 8.502016 1.311923 3.793593 1.358223 14 C 1.732967 3.751606 6.483783 2.283461 6.703437 15 C 2.631019 4.616147 5.180237 1.357652 5.573312 16 C 4.770185 7.264484 2.405467 2.471202 2.410340 17 C 1.725683 5.979301 5.267594 1.348699 5.639541 18 C 4.555107 6.619800 3.630928 2.870039 2.714091 19 H 5.468533 0.980355 9.667215 6.329220 9.118226 20 H 7.786406 10.226262 0.934954 5.287079 2.416985 21 H 6.601818 9.210685 0.935614 4.040186 3.122024 22 H 3.420409 2.047668 8.338340 4.638853 7.836171 23 H 4.067058 2.043912 7.437371 4.253571 7.001673 24 H 2.803519 2.695741 8.588699 4.383974 8.734509 25 H 3.614410 2.648369 7.844634 4.081243 8.134037 26 H 4.301365 7.877516 2.961822 2.098750 4.081392 27 H 4.656345 7.210897 2.796677 2.078699 4.090465 28 H 8.399796 9.100693 5.372683 6.823766 3.170416 29 H 8.227573 9.723703 5.410291 6.827399 3.193006 30 H 9.009598 10.400421 4.716795 7.171401 2.601882 31 H 4.644145 5.120720 4.491658 2.793727 4.661592 32 H 4.637086 5.567351 4.887341 2.832122 5.764678 33 H 4.450901 3.940494 6.081838 3.421025 6.395471 34 H 2.406257 6.917143 5.235766 2.098517 5.622963 35 H 3.746792 5.786962 4.516656 2.575971 3.731529 6 7 8 9 10 6 N 0.000000 7 C 6.090453 0.000000 8 C 6.434111 1.545191 0.000000 9 C 3.795479 5.665970 5.041852 0.000000 10 C 2.431957 8.309676 8.778142 5.766638 0.000000 11 C 4.917807 3.700354 3.159281 3.022303 6.978048 12 C 1.353905 7.316272 7.600563 4.299138 1.468109 13 C 2.732644 7.213549 7.017409 2.544745 3.734524 14 C 5.466084 2.513068 1.480689 3.676073 7.865843 15 C 4.693454 3.368547 2.584728 2.496669 6.999090 16 C 2.417806 5.929526 5.683409 1.492964 4.274458 17 C 4.725824 4.619644 3.828663 2.439483 7.052830 18 C 1.353100 5.284614 5.371337 2.555589 3.693122 19 H 7.301089 1.926470 3.263173 7.448943 9.276960 20 H 4.537038 8.978685 8.644548 3.865396 4.764458 21 H 4.627977 7.969552 7.429040 2.621785 5.594384 22 H 5.937841 1.092612 2.181981 5.871736 8.165167 23 H 5.354837 1.092342 2.192173 5.262854 7.469539 24 H 7.284960 2.157508 1.092706 5.787578 9.666828 25 H 6.955737 2.177670 1.091320 5.285790 9.227970 26 H 4.353193 6.528610 5.799576 1.094742 6.161664 27 H 4.463053 5.987363 5.274321 1.092746 6.245296 28 H 2.735596 8.070672 8.695490 6.219737 1.091073 29 H 2.717290 8.559650 9.068234 6.197888 1.091134 30 H 3.348328 9.259304 9.656603 6.269102 1.090801 31 H 4.103022 4.088438 3.903921 2.939007 6.012877 32 H 5.572345 4.653901 3.889626 3.068879 7.503386 33 H 5.611727 3.191877 2.789252 4.095560 7.637897 34 H 4.854697 5.547636 4.807231 2.705839 7.048190 35 H 2.019089 4.422646 4.564274 2.803752 4.450945 11 12 13 14 15 11 C 0.000000 12 C 5.681869 0.000000 13 C 4.593365 2.379787 0.000000 14 C 2.567230 6.587956 5.800923 0.000000 15 C 1.485566 5.644208 4.584804 1.404386 0.000000 16 C 3.577731 2.806750 1.417388 4.428686 3.293071 17 C 3.657263 5.696546 4.649227 2.377847 2.243156 18 C 3.831314 2.364194 2.393665 4.265813 3.428481 19 H 5.229137 8.496234 8.723200 4.429940 5.201658 20 H 5.936283 3.772431 1.957539 7.412861 6.106933 21 H 4.733881 4.314606 1.958938 6.176621 4.851536 22 H 4.406155 7.240624 7.349999 2.813436 3.792960 23 H 3.175379 6.516722 6.518568 2.758786 3.154306 24 H 4.164697 8.491361 7.895625 2.122965 3.427582 25 H 2.934671 8.023967 7.262548 2.119559 2.809738 26 H 4.031143 4.723693 2.827256 4.360401 3.351306 27 H 2.762580 4.795867 2.782487 4.040920 2.713266 28 H 6.958555 2.101318 4.341366 7.942199 7.122115 29 H 7.572200 2.103905 4.359202 8.137655 7.404847 30 H 7.625745 2.126960 3.958844 8.698310 7.731313 31 H 1.090835 4.773800 3.895343 3.275517 2.120904 32 H 1.090956 6.161928 4.699175 3.253956 2.117512 33 H 1.088315 6.435908 5.572792 2.754530 2.176297 34 H 4.563749 5.724903 4.668051 3.381182 3.214497 35 H 3.603636 3.253225 3.345891 3.515153 2.955389 16 17 18 19 20 16 C 0.000000 17 C 3.318918 0.000000 18 C 1.417040 3.442614 0.000000 19 H 7.537346 6.520941 6.746061 0.000000 20 H 3.244105 6.162207 4.350469 10.495263 0.000000 21 H 2.599835 4.995667 3.974448 9.601315 1.614712 22 H 6.031608 4.536400 5.213524 2.246407 9.204130 23 H 5.331290 4.674141 4.650596 2.234578 8.274834 24 H 6.524730 4.208486 6.207026 3.569421 9.516615 25 H 6.015529 4.445894 5.877390 3.544160 8.750065 26 H 2.099133 2.602788 3.210080 8.365396 3.805202 27 H 2.128022 3.255951 3.318192 7.714493 3.700562 28 H 4.747497 7.448017 4.018526 8.839411 5.448377 29 H 4.741695 7.184630 4.001864 9.518987 5.460730 30 H 4.800928 7.786673 4.488994 10.251336 4.528558 31 H 3.029470 4.021734 3.189887 5.468612 5.306495 32 H 3.866975 4.047429 4.459781 6.163949 5.726262 33 H 4.571658 4.415977 4.631338 4.484221 6.922619 34 H 3.476868 1.022929 3.669375 7.421684 6.069035 35 H 2.145949 2.930849 1.020213 5.923399 5.292396 21 22 23 24 25 21 H 0.000000 22 H 8.274667 0.000000 23 H 7.370899 1.771972 0.000000 24 H 8.256270 2.480787 3.075057 0.000000 25 H 7.469511 3.079202 2.579414 1.735729 0.000000 26 H 2.577296 6.648005 6.222863 6.420220 6.088712 27 H 2.233703 6.371459 5.529435 6.073378 5.293008 28 H 6.182062 7.962587 7.165433 9.618411 9.107765 29 H 6.253680 8.276982 7.802533 9.881310 9.627240 30 H 5.630129 9.169257 8.395120 10.567568 10.045912 31 H 4.328539 4.692844 3.321833 4.960229 3.808288 32 H 4.385121 5.398210 4.208778 4.791444 3.478558 33 H 5.767181 4.087695 2.674887 3.817941 2.320750 34 H 5.007866 5.350355 5.601632 5.101829 5.454083 35 H 4.733819 4.256628 3.896082 5.344307 5.191053 26 27 28 29 30 26 H 0.000000 27 H 1.726893 0.000000 28 H 6.766058 6.632935 0.000000 29 H 6.496779 6.820755 1.775355 0.000000 30 H 6.576745 6.641384 1.771740 1.770790 0.000000 31 H 4.025705 2.731057 5.943102 6.672742 6.641827 32 H 3.950548 2.453900 7.556226 8.161618 8.034157 33 H 5.098327 3.837442 7.484496 8.235948 8.327953 34 H 2.472329 3.628069 7.573648 7.078759 7.731466 35 H 3.501456 3.638277 4.658017 4.631885 5.342903 31 32 33 34 35 31 H 0.000000 32 H 1.773645 0.000000 33 H 1.748412 1.753478 0.000000 34 H 4.825874 4.873331 5.388048 0.000000 35 H 3.152195 4.391869 4.284535 3.298687 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.616907 -1.169976 -1.614117 2 8 0 4.715382 2.520754 0.754150 3 7 0 -3.625944 -1.710245 1.216645 4 7 0 0.531288 -1.412398 -0.053908 5 7 0 -4.028865 0.296421 0.250398 6 7 0 -2.384143 1.540686 -0.835483 7 6 0 3.608408 1.803813 0.219842 8 6 0 3.797804 0.284898 0.431133 9 6 0 -0.826773 -1.720609 0.323919 10 6 0 -4.618160 2.495532 -0.726630 11 6 0 1.152770 -0.252318 2.073160 12 6 0 -3.668922 1.416442 -0.426872 13 6 0 -3.149360 -0.700842 0.527358 14 6 0 2.622232 -0.495422 -0.017833 15 6 0 1.432413 -0.723798 0.692431 16 6 0 -1.803479 -0.615726 0.091069 17 6 0 1.014210 -1.713540 -1.276646 18 6 0 -1.465979 0.575536 -0.598128 19 1 0 4.514776 3.464763 0.581819 20 1 0 -4.543422 -1.775015 1.384507 21 1 0 -3.050564 -2.366829 1.553110 22 1 0 3.533117 2.034543 -0.845473 23 1 0 2.703401 2.163022 0.714960 24 1 0 4.691973 -0.032299 -0.110950 25 1 0 4.008473 0.074154 1.480983 26 1 0 -1.191496 -2.599954 -0.216629 27 1 0 -0.851056 -2.020967 1.374294 28 1 0 -4.285612 3.417114 -0.246486 29 1 0 -4.664558 2.655833 -1.804927 30 1 0 -5.620968 2.259091 -0.368413 31 1 0 0.259085 0.373165 2.077425 32 1 0 0.983790 -1.110300 2.725461 33 1 0 1.950194 0.338333 2.520011 34 1 0 0.478309 -2.204523 -1.996459 35 1 0 -0.526343 0.758401 -0.950946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6225192 0.1951337 0.1750224 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1436.6893447530 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.66184281 A.U. after 18 cycles Convg = 0.8689D-08 -V/T = 2.0069 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.11329 -19.25301 -14.61345 -14.46500 -14.42472 Alpha occ. eigenvalues -- -14.41888 -10.44709 -10.41804 -10.40518 -10.40422 Alpha occ. eigenvalues -- -10.38851 -10.36191 -10.35961 -10.34541 -10.34539 Alpha occ. eigenvalues -- -10.33915 -10.32906 -10.26705 -8.17317 -6.13680 Alpha occ. eigenvalues -- -6.13327 -6.13095 -1.20818 -1.12596 -1.10408 Alpha occ. eigenvalues -- -1.05029 -1.03278 -0.97197 -0.95990 -0.94395 Alpha occ. eigenvalues -- -0.90234 -0.87707 -0.85813 -0.82070 -0.79281 Alpha occ. eigenvalues -- -0.77505 -0.75839 -0.73684 -0.73168 -0.69526 Alpha occ. eigenvalues -- -0.68662 -0.66813 -0.64424 -0.63164 -0.62296 Alpha occ. eigenvalues -- -0.61464 -0.60063 -0.58908 -0.58440 -0.57962 Alpha occ. eigenvalues -- -0.56478 -0.56273 -0.55415 -0.54897 -0.53939 Alpha occ. eigenvalues -- -0.53608 -0.53463 -0.50742 -0.50190 -0.50069 Alpha occ. eigenvalues -- -0.47665 -0.47489 -0.45120 -0.44990 -0.40878 Alpha occ. eigenvalues -- -0.39209 -0.38390 -0.37687 -0.34149 -0.33070 Alpha virt. eigenvalues -- -0.22954 -0.16607 -0.15203 -0.13440 -0.11390 Alpha virt. eigenvalues -- -0.07551 -0.05451 -0.05279 -0.03696 -0.03381 Alpha virt. eigenvalues -- -0.01883 -0.00983 0.00144 0.00635 0.02310 Alpha virt. eigenvalues -- 0.02982 0.03345 0.03528 0.04080 0.04879 Alpha virt. eigenvalues -- 0.05373 0.06354 0.07022 0.07292 0.08331 Alpha virt. eigenvalues -- 0.09414 0.09472 0.10410 0.11102 0.11673 Alpha virt. eigenvalues -- 0.12055 0.13099 0.14493 0.16380 0.17287 Alpha virt. eigenvalues -- 0.19497 0.21116 0.22537 0.23820 0.24929 Alpha virt. eigenvalues -- 0.25117 0.25601 0.26539 0.29247 0.30504 Alpha virt. eigenvalues -- 0.32915 0.34759 0.35324 0.36121 0.38329 Alpha virt. eigenvalues -- 0.40040 0.41253 0.41968 0.42693 0.43537 Alpha virt. eigenvalues -- 0.44928 0.46228 0.47520 0.47970 0.48715 Alpha virt. eigenvalues -- 0.48954 0.50339 0.50752 0.51562 0.51744 Alpha virt. eigenvalues -- 0.52894 0.53577 0.54224 0.56117 0.56605 Alpha virt. eigenvalues -- 0.57340 0.57951 0.58690 0.60505 0.61528 Alpha virt. eigenvalues -- 0.62368 0.64096 0.64809 0.66291 0.67155 Alpha virt. eigenvalues -- 0.67429 0.68687 0.69384 0.70491 0.72426 Alpha virt. eigenvalues -- 0.72816 0.73492 0.73882 0.74741 0.76052 Alpha virt. eigenvalues -- 0.77289 0.77629 0.78607 0.78797 0.79552 Alpha virt. eigenvalues -- 0.80302 0.81333 0.81895 0.81999 0.82897 Alpha virt. eigenvalues -- 0.83592 0.83865 0.85243 0.85331 0.86818 Alpha virt. eigenvalues -- 0.87266 0.87639 0.88124 0.89523 0.89816 Alpha virt. eigenvalues -- 0.90174 0.91591 0.93721 0.94471 0.98452 Alpha virt. eigenvalues -- 0.99367 1.02933 1.04794 1.07330 1.10364 Alpha virt. eigenvalues -- 1.11899 1.13489 1.16188 1.17193 1.19549 Alpha virt. eigenvalues -- 1.21255 1.22199 1.22755 1.27305 1.27856 Alpha virt. eigenvalues -- 1.27995 1.28491 1.32931 1.34151 1.35142 Alpha virt. eigenvalues -- 1.37948 1.39954 1.42865 1.43746 1.46294 Alpha virt. eigenvalues -- 1.48299 1.49532 1.50251 1.52817 1.53567 Alpha virt. eigenvalues -- 1.54157 1.55847 1.57008 1.63383 1.64173 Alpha virt. eigenvalues -- 1.64674 1.67629 1.68672 1.70011 1.71263 Alpha virt. eigenvalues -- 1.73546 1.74167 1.75141 1.77127 1.78932 Alpha virt. eigenvalues -- 1.79969 1.81410 1.82116 1.82982 1.85137 Alpha virt. eigenvalues -- 1.85456 1.89857 1.91053 1.92237 1.92776 Alpha virt. eigenvalues -- 1.93741 1.98203 2.00062 2.00305 2.03498 Alpha virt. eigenvalues -- 2.05390 2.07248 2.07728 2.09277 2.11385 Alpha virt. eigenvalues -- 2.12279 2.12977 2.14016 2.15235 2.18221 Alpha virt. eigenvalues -- 2.18559 2.20702 2.21459 2.22920 2.23673 Alpha virt. eigenvalues -- 2.25870 2.26874 2.28939 2.30368 2.30745 Alpha virt. eigenvalues -- 2.31283 2.32433 2.35984 2.38801 2.39329 Alpha virt. eigenvalues -- 2.41260 2.45252 2.46157 2.49313 2.51938 Alpha virt. eigenvalues -- 2.55821 2.58655 2.59587 2.60443 2.64054 Alpha virt. eigenvalues -- 2.65581 2.73386 2.76948 2.77649 2.79316 Alpha virt. eigenvalues -- 2.84783 2.89267 3.01677 3.14926 3.31382 Alpha virt. eigenvalues -- 3.66168 3.74812 3.78620 3.88599 3.92423 Alpha virt. eigenvalues -- 3.95375 4.00492 4.06198 4.07384 4.10211 Alpha virt. eigenvalues -- 4.15951 4.16522 4.19582 4.22901 4.32954 Alpha virt. eigenvalues -- 4.34229 4.42466 4.53955 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S 0.465988 2 O -0.606150 3 N -0.735450 4 N -0.347532 5 N -0.529133 6 N -0.453365 7 C -0.016756 8 C -0.357610 9 C -0.283385 10 C -0.506504 11 C -0.541174 12 C 0.449332 13 C 0.471687 14 C -0.208246 15 C 0.384374 16 C 0.072511 17 C -0.113382 18 C 0.017593 19 H 0.412986 20 H 0.365586 21 H 0.340306 22 H 0.145747 23 H 0.139638 24 H 0.199013 25 H 0.207443 26 H 0.217424 27 H 0.200627 28 H 0.194863 29 H 0.196184 30 H 0.190003 31 H 0.215081 32 H 0.204953 33 H 0.220046 34 H 0.252954 35 H 0.134349 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.465988 2 O -0.193164 3 N -0.029558 4 N -0.347532 5 N -0.529133 6 N -0.453365 7 C 0.268628 8 C 0.048846 9 C 0.134666 10 C 0.074545 11 C 0.098907 12 C 0.449332 13 C 0.471687 14 C -0.208246 15 C 0.384374 16 C 0.072511 17 C 0.139571 18 C 0.151942 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 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 6335.7301 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5910 Y= -5.3394 Z= 0.4026 Tot= 5.9485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.086661335 RMS 0.014325223 Step number 1 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00859 0.00957 0.01021 0.01124 Eigenvalues --- 0.01188 0.01388 0.01428 0.01431 0.01525 Eigenvalues --- 0.01653 0.01710 0.01839 0.01905 0.01997 Eigenvalues --- 0.02047 0.02165 0.02228 0.02278 0.02316 Eigenvalues --- 0.02857 0.02857 0.04111 0.04820 0.04969 Eigenvalues --- 0.05429 0.05577 0.06544 0.07022 0.07509 Eigenvalues --- 0.07516 0.07724 0.09450 0.10511 0.11555 Eigenvalues --- 0.12886 0.13579 0.13816 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21880 Eigenvalues --- 0.21922 0.22022 0.23315 0.23610 0.24890 Eigenvalues --- 0.24969 0.24983 0.24990 0.24992 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.28064 0.31434 Eigenvalues --- 0.32227 0.33127 0.33940 0.34270 0.34491 Eigenvalues --- 0.34497 0.34502 0.34513 0.34543 0.34661 Eigenvalues --- 0.34682 0.34689 0.34702 0.34716 0.34720 Eigenvalues --- 0.35008 0.35967 0.39185 0.41065 0.42014 Eigenvalues --- 0.42087 0.43028 0.43874 0.44304 0.50231 Eigenvalues --- 0.51311 0.51316 0.51721 0.53410 0.53641 Eigenvalues --- 0.54125 0.61067 0.61229 0.639881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=6.475D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.154D-01. Angle between NR and scaled steps= 34.11 degrees. Angle between quadratic step and forces= 16.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03882316 RMS(Int)= 0.00058246 Iteration 2 RMS(Cart)= 0.00077217 RMS(Int)= 0.00012688 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00012688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27483 0.00674 0.00000 0.01161 0.01170 3.28653 R2 3.26107 -0.01886 0.00000 -0.03514 -0.03516 3.22591 R3 2.68905 -0.00063 0.00000 -0.00099 -0.00099 2.68806 R4 1.85260 -0.00980 0.00000 -0.01346 -0.01346 1.83914 R5 2.47918 0.05280 0.00000 0.06173 0.06173 2.54090 R6 1.76681 0.08666 0.00000 0.10470 0.10470 1.87151 R7 1.76805 0.08244 0.00000 0.09979 0.09979 1.86785 R8 2.72676 0.01506 0.00000 0.02479 0.02479 2.75155 R9 2.56559 0.03536 0.00000 0.04794 0.04789 2.61348 R10 2.54867 -0.01833 0.00000 -0.02341 -0.02350 2.52518 R11 2.56523 -0.02092 0.00000 -0.02806 -0.02796 2.53727 R12 2.56667 -0.01941 0.00000 -0.02555 -0.02560 2.54107 R13 2.55851 -0.00852 0.00000 -0.01183 -0.01167 2.54683 R14 2.55699 -0.02832 0.00000 -0.03772 -0.03767 2.51932 R15 2.91999 -0.00667 0.00000 -0.01344 -0.01344 2.90655 R16 2.06474 0.00568 0.00000 0.01014 0.01014 2.07488 R17 2.06423 0.00581 0.00000 0.01036 0.01036 2.07458 R18 2.79810 0.01414 0.00000 0.02524 0.02524 2.82333 R19 2.06491 0.00208 0.00000 0.00371 0.00371 2.06862 R20 2.06230 0.00295 0.00000 0.00524 0.00524 2.06754 R21 2.82129 0.01478 0.00000 0.02703 0.02703 2.84832 R22 2.06876 0.00270 0.00000 0.00483 0.00483 2.07359 R23 2.06499 0.00376 0.00000 0.00670 0.00670 2.07169 R24 2.77432 0.01479 0.00000 0.02572 0.02572 2.80004 R25 2.06183 0.00283 0.00000 0.00503 0.00503 2.06685 R26 2.06194 0.00255 0.00000 0.00454 0.00454 2.06648 R27 2.06132 0.00073 0.00000 0.00130 0.00130 2.06261 R28 2.80731 0.00653 0.00000 0.01177 0.01177 2.81908 R29 2.06138 0.00391 0.00000 0.00695 0.00695 2.06833 R30 2.06161 0.00443 0.00000 0.00787 0.00787 2.06948 R31 2.05662 0.00099 0.00000 0.00175 0.00175 2.05837 R32 2.67847 0.00167 0.00000 0.00326 0.00311 2.68159 R33 2.65391 -0.02620 0.00000 -0.03930 -0.03925 2.61465 R34 2.67782 -0.01691 0.00000 -0.02607 -0.02616 2.65166 R35 1.93306 0.05010 0.00000 0.07659 0.07659 2.00964 R36 1.92792 0.05585 0.00000 0.08481 0.08481 2.01274 A1 1.51610 0.02808 0.00000 0.05803 0.05816 1.57425 A2 1.83378 0.00893 0.00000 0.02378 0.02378 1.85756 A3 2.09915 -0.00587 0.00000 -0.01565 -0.01565 2.08350 A4 2.10074 0.00832 0.00000 0.02214 0.02214 2.12288 A5 2.08323 -0.00245 0.00000 -0.00654 -0.00654 2.07669 A6 2.20073 -0.00957 0.00000 -0.02191 -0.02184 2.17888 A7 2.12551 -0.00536 0.00000 -0.01288 -0.01282 2.11269 A8 1.95409 0.01496 0.00000 0.03491 0.03478 1.98886 A9 2.13631 -0.01930 0.00000 -0.04115 -0.04110 2.09521 A10 2.12412 -0.02547 0.00000 -0.05726 -0.05698 2.06714 A11 1.92684 -0.01926 0.00000 -0.04400 -0.04399 1.88285 A12 1.88948 0.01131 0.00000 0.02982 0.02942 1.91890 A13 1.88456 0.01208 0.00000 0.03206 0.03166 1.91622 A14 1.92768 -0.00087 0.00000 -0.00651 -0.00634 1.92134 A15 1.94209 -0.00134 0.00000 -0.00772 -0.00753 1.93456 A16 1.89168 -0.00097 0.00000 -0.00105 -0.00152 1.89016 A17 1.95979 0.00167 0.00000 0.00368 0.00368 1.96348 A18 1.89422 -0.00095 0.00000 -0.00265 -0.00265 1.89157 A19 1.92307 -0.00294 0.00000 -0.00881 -0.00882 1.91425 A20 1.92440 0.00011 0.00000 0.00127 0.00127 1.92567 A21 1.92110 0.00095 0.00000 0.00324 0.00325 1.92435 A22 1.83715 0.00107 0.00000 0.00310 0.00308 1.84023 A23 2.00073 -0.00498 0.00000 -0.01214 -0.01207 1.98865 A24 1.93461 -0.00717 0.00000 -0.02289 -0.02282 1.91179 A25 1.90850 -0.00399 0.00000 -0.01450 -0.01449 1.89400 A26 1.87495 0.00988 0.00000 0.02921 0.02902 1.90397 A27 1.91643 0.00551 0.00000 0.01606 0.01585 1.93228 A28 1.81980 0.00161 0.00000 0.00684 0.00628 1.82608 A29 1.91125 0.00200 0.00000 0.00508 0.00509 1.91634 A30 1.91480 0.00135 0.00000 0.00340 0.00340 1.91820 A31 1.94769 -0.00264 0.00000 -0.00656 -0.00655 1.94115 A32 1.90050 -0.00324 0.00000 -0.00958 -0.00958 1.89091 A33 1.89523 0.00097 0.00000 0.00299 0.00300 1.89823 A34 1.89366 0.00148 0.00000 0.00446 0.00447 1.89813 A35 1.91754 0.00367 0.00000 0.01004 0.01002 1.92755 A36 1.91270 0.00545 0.00000 0.01462 0.01461 1.92731 A37 1.99977 -0.01099 0.00000 -0.02964 -0.02958 1.97019 A38 1.89834 -0.00334 0.00000 -0.00813 -0.00823 1.89011 A39 1.86240 0.00337 0.00000 0.00876 0.00881 1.87121 A40 1.87006 0.00185 0.00000 0.00440 0.00448 1.87454 A41 2.06907 0.03365 0.00000 0.07094 0.07117 2.14024 A42 2.13753 -0.02185 0.00000 -0.04628 -0.04639 2.09114 A43 2.07657 -0.01179 0.00000 -0.02466 -0.02478 2.05179 A44 2.02287 0.00167 0.00000 0.00287 0.00297 2.02584 A45 2.15660 -0.00068 0.00000 -0.00218 -0.00207 2.15453 A46 2.10367 -0.00098 0.00000 -0.00065 -0.00087 2.10280 A47 2.07930 0.01324 0.00000 0.02851 0.02846 2.10776 A48 1.98227 -0.02061 0.00000 -0.04435 -0.04422 1.93804 A49 2.22054 0.00738 0.00000 0.01588 0.01581 2.23636 A50 2.14953 -0.00752 0.00000 -0.01727 -0.01727 2.13226 A51 1.94635 0.00162 0.00000 0.00570 0.00569 1.95204 A52 2.18698 0.00593 0.00000 0.01167 0.01167 2.19866 A53 2.12793 -0.00430 0.00000 -0.00981 -0.00967 2.11826 A54 2.14383 0.00282 0.00000 0.00549 0.00563 2.14946 A55 2.01125 0.00148 0.00000 0.00430 0.00403 2.01528 A56 2.02585 -0.02404 0.00000 -0.05425 -0.05435 1.97149 A57 2.09454 0.01852 0.00000 0.04445 0.04450 2.13904 A58 2.16222 0.00555 0.00000 0.00989 0.00995 2.17217 A59 2.12156 0.01061 0.00000 0.02382 0.02376 2.14532 A60 2.02245 -0.00516 0.00000 -0.01151 -0.01148 2.01097 A61 2.13915 -0.00546 0.00000 -0.01231 -0.01228 2.12687 D1 -3.08303 -0.00078 0.00000 -0.00358 -0.00361 -3.08665 D2 0.01229 -0.00036 0.00000 -0.00223 -0.00228 0.01002 D3 -0.00510 0.00002 0.00000 0.00066 0.00072 -0.00438 D4 3.10147 0.00071 0.00000 0.00365 0.00366 3.10513 D5 -3.13887 -0.00017 0.00000 -0.00086 -0.00084 -3.13971 D6 1.03229 0.00547 0.00000 0.01507 0.01573 1.04802 D7 -1.01226 -0.00590 0.00000 -0.01683 -0.01750 -1.02976 D8 0.14983 -0.00313 0.00000 -0.01290 -0.01290 0.13692 D9 -3.00077 -0.00190 0.00000 -0.00771 -0.00771 -3.00848 D10 -2.97970 -0.00210 0.00000 -0.00865 -0.00866 -2.98836 D11 0.15289 -0.00086 0.00000 -0.00347 -0.00346 0.14943 D12 1.43295 -0.00078 0.00000 -0.00288 -0.00291 1.43004 D13 -2.72421 0.00307 0.00000 0.00908 0.00904 -2.71518 D14 -0.72747 -0.00129 0.00000 -0.00382 -0.00383 -0.73129 D15 -1.62072 -0.00189 0.00000 -0.00640 -0.00638 -1.62710 D16 0.50530 0.00197 0.00000 0.00556 0.00556 0.51087 D17 2.50205 -0.00239 0.00000 -0.00734 -0.00730 2.49475 D18 0.06722 0.00033 0.00000 0.00061 0.00053 0.06775 D19 -3.04818 -0.00079 0.00000 -0.00395 -0.00399 -3.05216 D20 3.12824 0.00058 0.00000 0.00206 0.00195 3.13019 D21 0.01284 -0.00054 0.00000 -0.00250 -0.00257 0.01027 D22 3.06143 0.00038 0.00000 0.00192 0.00187 3.06330 D23 -0.04362 -0.00059 0.00000 -0.00189 -0.00188 -0.04550 D24 -0.00358 0.00042 0.00000 0.00116 0.00111 -0.00247 D25 -3.10863 -0.00055 0.00000 -0.00265 -0.00264 -3.11127 D26 -0.00347 -0.00032 0.00000 -0.00127 -0.00130 -0.00478 D27 -3.14118 -0.00008 0.00000 -0.00042 -0.00041 -3.14159 D28 3.11412 0.00134 0.00000 0.00567 0.00566 3.11978 D29 -0.01877 0.00015 0.00000 0.00066 0.00064 -0.01813 D30 0.01291 0.00039 0.00000 0.00143 0.00147 0.01438 D31 -3.13243 0.00014 0.00000 0.00055 0.00053 -3.13189 D32 0.00006 -0.00017 0.00000 -0.00088 -0.00085 -0.00079 D33 3.13424 -0.00003 0.00000 -0.00030 -0.00028 3.13396 D34 3.06618 0.00020 0.00000 0.00064 0.00065 3.06683 D35 -1.08514 0.00077 0.00000 0.00281 0.00281 -1.08233 D36 0.91799 -0.00007 0.00000 0.00029 0.00030 0.91830 D37 -1.12790 0.00136 0.00000 0.00537 0.00545 -1.12244 D38 1.00397 0.00193 0.00000 0.00754 0.00762 1.01159 D39 3.00710 0.00109 0.00000 0.00501 0.00511 3.01221 D40 0.97390 -0.00133 0.00000 -0.00543 -0.00552 0.96838 D41 3.10577 -0.00076 0.00000 -0.00326 -0.00335 3.10241 D42 -1.17428 -0.00160 0.00000 -0.00578 -0.00586 -1.18015 D43 1.65956 0.00017 0.00000 0.00067 0.00070 1.66026 D44 -1.42877 0.00047 0.00000 0.00079 0.00076 -1.42802 D45 -0.45507 0.00018 0.00000 0.00065 0.00069 -0.45438 D46 2.73978 0.00047 0.00000 0.00078 0.00074 2.74052 D47 -2.47434 -0.00175 0.00000 -0.00576 -0.00572 -2.48006 D48 0.72052 -0.00145 0.00000 -0.00563 -0.00567 0.71485 D49 -3.02997 -0.00053 0.00000 -0.00158 -0.00161 -3.03158 D50 0.13276 -0.00035 0.00000 -0.00080 -0.00082 0.13194 D51 1.09498 0.00464 0.00000 0.01414 0.01438 1.10935 D52 -2.02548 0.00482 0.00000 0.01491 0.01516 -2.01031 D53 -0.87380 -0.00513 0.00000 -0.01704 -0.01727 -0.89107 D54 2.28893 -0.00494 0.00000 -0.01626 -0.01648 2.27245 D55 2.06742 0.00087 0.00000 0.00290 0.00290 2.07033 D56 -1.07027 0.00101 0.00000 0.00356 0.00355 -1.06673 D57 -2.13086 -0.00105 0.00000 -0.00366 -0.00365 -2.13451 D58 1.01463 -0.00091 0.00000 -0.00300 -0.00300 1.01163 D59 -0.03152 0.00001 0.00000 -0.00002 -0.00002 -0.03154 D60 3.11397 0.00015 0.00000 0.00063 0.00062 3.11459 D61 -0.98288 -0.00121 0.00000 -0.00464 -0.00469 -0.98756 D62 2.12885 -0.00004 0.00000 0.00038 0.00032 2.12917 D63 1.10194 0.00029 0.00000 0.00054 0.00061 1.10255 D64 -2.06952 0.00146 0.00000 0.00555 0.00561 -2.06390 D65 -3.07889 -0.00078 0.00000 -0.00316 -0.00316 -3.08206 D66 0.03284 0.00040 0.00000 0.00186 0.00184 0.03468 D67 0.05888 -0.00121 0.00000 -0.00506 -0.00506 0.05382 D68 -3.10235 -0.00136 0.00000 -0.00576 -0.00576 -3.10811 D69 -3.09212 0.00010 0.00000 0.00037 0.00037 -3.09175 D70 0.02984 -0.00005 0.00000 -0.00032 -0.00033 0.02951 D71 -0.01700 0.00093 0.00000 0.00383 0.00378 -0.01322 D72 -3.13172 0.00003 0.00000 -0.00032 -0.00043 -3.13215 D73 3.07384 0.00149 0.00000 0.00550 0.00545 3.07929 D74 -0.04088 0.00058 0.00000 0.00135 0.00125 -0.03964 D75 3.10078 -0.00005 0.00000 -0.00022 -0.00021 3.10057 D76 -0.03289 -0.00020 0.00000 -0.00085 -0.00084 -0.03374 D77 -0.02098 0.00019 0.00000 0.00067 0.00069 -0.02029 D78 3.12853 0.00004 0.00000 0.00004 0.00006 3.12859 Item Value Threshold Converged? Maximum Force 0.086661 0.002500 NO RMS Force 0.014325 0.001667 NO Maximum Displacement 0.141053 0.010000 NO RMS Displacement 0.038755 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.883279 0.000000 3 N 6.840676 9.393634 0.000000 4 N 2.545441 5.817224 4.382517 0.000000 5 N 7.003853 9.057574 2.281526 4.882257 0.000000 6 N 5.668429 7.354201 4.084260 4.206394 2.360170 7 C 3.669626 1.422459 8.135978 4.492061 7.791345 8 C 2.813381 2.394256 7.751413 3.741244 7.827744 9 C 3.939052 7.014695 2.949995 1.456060 3.782269 10 C 8.074944 9.454864 4.723628 6.459184 2.444682 11 C 4.041151 4.724038 5.043432 2.516956 5.476356 12 C 6.797727 8.529203 3.523835 5.022639 1.342665 13 C 6.120812 8.520947 1.344589 3.806800 1.344678 14 C 1.739156 3.734904 6.494706 2.291510 6.690401 15 C 2.582055 4.606128 5.201816 1.382995 5.569145 16 C 4.719872 7.287833 2.434086 2.484587 2.399516 17 C 1.707080 6.035381 5.271171 1.336266 5.627173 18 C 4.509985 6.663795 3.652591 2.874535 2.706888 19 H 5.520699 0.973234 9.746664 6.387987 9.195257 20 H 7.806281 10.300634 0.990359 5.367170 2.449800 21 H 6.572006 9.249081 0.988422 4.074677 3.193475 22 H 3.452968 2.072309 8.365387 4.653372 7.837269 23 H 4.086229 2.070292 7.461805 4.286348 7.000990 24 H 2.858349 2.640838 8.613158 4.402361 8.734675 25 H 3.652217 2.586707 7.868988 4.122715 8.133577 26 H 4.244979 7.893728 2.996541 2.095903 4.108301 27 H 4.587476 7.200676 2.824445 2.082294 4.104452 28 H 8.319489 9.104894 5.369442 6.792305 3.148595 29 H 8.157797 9.744497 5.404415 6.793958 3.170598 30 H 8.917510 10.395271 4.678450 7.122796 2.548821 31 H 4.612862 5.166459 4.456708 2.813176 4.605527 32 H 4.610487 5.580287 4.854277 2.855367 5.722568 33 H 4.420949 3.946849 6.056773 3.428474 6.349240 34 H 2.449286 7.020959 5.238480 2.127097 5.617010 35 H 3.660312 5.804329 4.570705 2.555792 3.770028 6 7 8 9 10 6 N 0.000000 7 C 6.077631 0.000000 8 C 6.411438 1.538078 0.000000 9 C 3.792259 5.699040 5.069321 0.000000 10 C 2.420681 8.281202 8.736715 5.725547 0.000000 11 C 4.878078 3.727742 3.182998 3.011024 6.902524 12 C 1.347727 7.280528 7.549261 4.244191 1.481719 13 C 2.742754 7.227566 7.027086 2.551893 3.684759 14 C 5.431260 2.521219 1.494044 3.685887 7.812524 15 C 4.669419 3.374835 2.588344 2.516677 6.951608 16 C 2.404060 5.949659 5.699023 1.507266 4.219065 17 C 4.698946 4.693438 3.903227 2.431611 7.003925 18 C 1.333167 5.314085 5.388884 2.560121 3.646704 19 H 7.374509 1.937450 3.233519 7.516336 9.345461 20 H 4.611149 9.055059 8.718509 3.933105 4.754346 21 H 4.715531 8.018681 7.461981 2.645580 5.632975 22 H 5.913545 1.097977 2.175114 5.893253 8.132760 23 H 5.340817 1.097823 2.184595 5.291782 7.435762 24 H 7.259970 2.150744 1.094669 5.810985 9.626762 25 H 6.938555 2.167039 1.094093 5.320331 9.185939 26 H 4.372674 6.559897 5.822800 1.097299 6.147862 27 H 4.472196 5.992080 5.270989 1.096293 6.218536 28 H 2.725441 8.036499 8.650161 6.189581 1.093732 29 H 2.705495 8.545671 9.041582 6.165776 1.093534 30 H 3.338404 9.223774 9.607482 6.214921 1.091488 31 H 4.061842 4.127583 3.933936 2.925940 5.930267 32 H 5.542865 4.682168 3.917644 3.059287 7.431008 33 H 5.565077 3.199700 2.791741 4.083963 7.558980 34 H 4.847916 5.667238 4.926395 2.714751 7.009450 35 H 2.030232 4.423546 4.547862 2.812758 4.450847 11 12 13 14 15 11 C 0.000000 12 C 5.594865 0.000000 13 C 4.558902 2.327852 0.000000 14 C 2.562178 6.521586 5.797730 0.000000 15 C 1.491793 5.583948 4.592136 1.383614 0.000000 16 C 3.555324 2.737534 1.419035 4.429104 3.303715 17 C 3.683343 5.631856 4.643642 2.441170 2.280105 18 C 3.815494 2.303253 2.386417 4.266411 3.433368 19 H 5.275479 8.550614 8.793352 4.440389 5.224945 20 H 5.957322 3.789642 2.023646 7.476343 6.180812 21 H 4.719758 4.352846 2.044248 6.195612 4.883265 22 H 4.421321 7.199994 7.356254 2.814087 3.786046 23 H 3.194013 6.477547 6.524708 2.757721 3.158099 24 H 4.187519 8.440177 7.905950 2.137063 3.426553 25 H 2.970493 7.973668 7.275205 2.135679 2.826407 26 H 4.017476 4.697688 2.865195 4.368040 3.365062 27 H 2.725884 4.757258 2.809551 4.020882 2.709838 28 H 6.889891 2.118860 4.303057 7.887689 7.077527 29 H 7.510853 2.120049 4.319831 8.099087 7.368500 30 H 7.535766 2.134844 3.892144 8.637182 7.675535 31 H 1.094511 4.680870 3.847054 3.277401 2.136318 32 H 1.095121 6.079197 4.667774 3.257851 2.136605 33 H 1.089242 6.347759 5.536955 2.730831 2.162320 34 H 4.620260 5.673293 4.669094 3.488080 3.290749 35 H 3.588263 3.242808 3.378021 3.479932 2.933495 16 17 18 19 20 16 C 0.000000 17 C 3.314574 0.000000 18 C 1.403196 3.440398 0.000000 19 H 7.610536 6.616136 6.846317 0.000000 20 H 3.316254 6.219683 4.409188 10.617855 0.000000 21 H 2.671319 5.005807 4.038022 9.691068 1.704849 22 H 6.040374 4.594352 5.231891 2.295404 9.276201 23 H 5.345576 4.740970 4.677486 2.286447 8.339961 24 H 6.538851 4.276697 6.221995 3.520798 9.593078 25 H 6.037118 4.526016 5.899046 3.486981 8.822867 26 H 2.134882 2.574063 3.229172 8.429202 3.896840 27 H 2.154645 3.241582 3.327926 7.746295 3.785233 28 H 4.702536 7.409469 3.981773 8.905052 5.448887 29 H 4.695197 7.142858 3.963436 9.605361 5.459131 30 H 4.735405 7.728072 4.435982 10.310104 4.481059 31 H 2.996987 4.043359 3.170327 5.547717 5.312585 32 H 3.852055 4.074107 4.449332 6.199133 5.740361 33 H 4.547128 4.441005 4.612221 4.506170 6.941264 34 H 3.487805 1.063458 3.687959 7.567369 6.120763 35 H 2.163604 2.901706 1.065095 5.999611 5.390405 21 22 23 24 25 21 H 0.000000 22 H 8.321876 0.000000 23 H 7.417484 1.779792 0.000000 24 H 8.285753 2.472811 3.071176 0.000000 25 H 7.499196 3.073477 2.566260 1.741537 0.000000 26 H 2.607877 6.669273 6.252150 6.437953 6.117907 27 H 2.259555 6.368104 5.531763 6.066482 5.295621 28 H 6.231735 7.924207 7.126332 9.574310 9.061994 29 H 6.299949 8.258016 7.783638 9.855729 9.600501 30 H 5.646068 9.132023 8.353028 10.520720 9.994322 31 H 4.318455 4.718537 3.354923 4.989005 3.847176 32 H 4.350639 5.416934 4.227513 4.819613 3.518202 33 H 5.754075 4.086454 2.671875 3.824284 2.336196 34 H 5.016767 5.455772 5.712194 5.216632 5.576409 35 H 4.816343 4.240371 3.905061 5.319639 5.185055 26 27 28 29 30 26 H 0.000000 27 H 1.735933 0.000000 28 H 6.761635 6.614623 0.000000 29 H 6.490152 6.803046 1.773358 0.000000 30 H 6.551150 6.602109 1.776370 1.776142 0.000000 31 H 4.014006 2.702035 5.869585 6.604800 6.543195 32 H 3.935466 2.414109 7.492451 8.103572 7.944208 33 H 5.083517 3.801812 7.409921 8.170928 8.235785 34 H 2.444268 3.635006 7.550788 7.043634 7.679152 35 H 3.517291 3.648816 4.662492 4.634308 5.339477 31 32 33 34 35 31 H 0.000000 32 H 1.774759 0.000000 33 H 1.757831 1.760479 0.000000 34 H 4.873092 4.925193 5.447501 0.000000 35 H 3.151236 4.386116 4.260119 3.305730 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.557121 -1.205873 -1.590415 2 8 0 4.771556 2.466068 0.746151 3 7 0 -3.641758 -1.679894 1.263362 4 7 0 0.523460 -1.422322 -0.074947 5 7 0 -4.018687 0.335796 0.263223 6 7 0 -2.343687 1.550472 -0.872270 7 6 0 3.632039 1.808255 0.205620 8 6 0 3.807125 0.297160 0.432823 9 6 0 -0.843327 -1.718004 0.330732 10 6 0 -4.566513 2.499101 -0.735008 11 6 0 1.123221 -0.232017 2.060124 12 6 0 -3.609548 1.409253 -0.431792 13 6 0 -3.154180 -0.655979 0.541016 14 6 0 2.615181 -0.488996 -0.006945 15 6 0 1.435492 -0.709297 0.681669 16 6 0 -1.811816 -0.589350 0.085737 17 6 0 0.969208 -1.755660 -1.289772 18 6 0 -1.470805 0.575153 -0.618963 19 1 0 4.638371 3.417901 0.592984 20 1 0 -4.612867 -1.721508 1.453170 21 1 0 -3.052710 -2.387579 1.622780 22 1 0 3.551094 2.021169 -0.868470 23 1 0 2.722417 2.174643 0.699140 24 1 0 4.700360 -0.031919 -0.107675 25 1 0 4.018693 0.105473 1.489011 26 1 0 -1.196351 -2.614252 -0.194794 27 1 0 -0.838565 -2.001842 1.389633 28 1 0 -4.224156 3.431035 -0.276159 29 1 0 -4.628190 2.650283 -1.816284 30 1 0 -5.563222 2.266537 -0.355758 31 1 0 0.224036 0.391990 2.054038 32 1 0 0.947430 -1.081791 2.728160 33 1 0 1.925614 0.363102 2.494228 34 1 0 0.397878 -2.280338 -2.017260 35 1 0 -0.487945 0.736426 -0.996328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6231680 0.1960057 0.1758694 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1437.3094438699 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.69704406 A.U. after 13 cycles Convg = 0.6471D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018952921 RMS 0.004424701 Step number 2 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.51D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00859 0.00957 0.01021 0.01124 Eigenvalues --- 0.01188 0.01388 0.01417 0.01434 0.01520 Eigenvalues --- 0.01681 0.01715 0.01840 0.01906 0.01999 Eigenvalues --- 0.02039 0.02159 0.02230 0.02278 0.02317 Eigenvalues --- 0.02857 0.02858 0.04103 0.04906 0.05240 Eigenvalues --- 0.05448 0.05722 0.06562 0.07172 0.07417 Eigenvalues --- 0.07520 0.07699 0.09460 0.10418 0.11221 Eigenvalues --- 0.12901 0.13509 0.13623 0.15860 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.21795 Eigenvalues --- 0.21918 0.21933 0.23198 0.24181 0.24677 Eigenvalues --- 0.24920 0.24969 0.24988 0.24993 0.24996 Eigenvalues --- 0.25000 0.25000 0.26565 0.28107 0.31467 Eigenvalues --- 0.32170 0.33156 0.33928 0.34274 0.34492 Eigenvalues --- 0.34502 0.34509 0.34535 0.34546 0.34663 Eigenvalues --- 0.34680 0.34688 0.34706 0.34719 0.34728 Eigenvalues --- 0.35007 0.35694 0.38836 0.40910 0.41893 Eigenvalues --- 0.42124 0.43039 0.44065 0.44638 0.50211 Eigenvalues --- 0.51190 0.51302 0.51579 0.53235 0.53794 Eigenvalues --- 0.54343 0.61144 0.62821 0.635931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.44606 -0.44606 Cosine: 0.987 > 0.970 Length: 1.013 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.08830185 RMS(Int)= 0.00258734 Iteration 2 RMS(Cart)= 0.00415092 RMS(Int)= 0.00038347 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00038339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038339 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.28653 0.00289 0.00522 0.00425 0.00949 3.29602 R2 3.22591 -0.00848 -0.01568 -0.01282 -0.02854 3.19737 R3 2.68806 -0.00355 -0.00044 -0.01158 -0.01202 2.67604 R4 1.83914 -0.00316 -0.00600 -0.00075 -0.00675 1.83239 R5 2.54090 0.01469 0.02753 -0.00197 0.02557 2.56647 R6 1.87151 0.01895 0.04670 -0.01560 0.03111 1.90261 R7 1.86785 0.01770 0.04451 -0.01567 0.02885 1.89669 R8 2.75155 0.00993 0.01106 0.02017 0.03123 2.78278 R9 2.61348 0.01044 0.02136 -0.00005 0.02132 2.63480 R10 2.52518 -0.00629 -0.01048 -0.00250 -0.01301 2.51216 R11 2.53727 -0.00734 -0.01247 -0.00304 -0.01542 2.52185 R12 2.54107 -0.00445 -0.01142 0.00338 -0.00808 2.53299 R13 2.54683 -0.00087 -0.00521 0.00460 -0.00048 2.54635 R14 2.51932 -0.00450 -0.01680 0.01038 -0.00638 2.51294 R15 2.90655 -0.00177 -0.00600 0.00112 -0.00487 2.90167 R16 2.07488 0.00209 0.00452 0.00167 0.00620 2.08107 R17 2.07458 0.00221 0.00462 0.00203 0.00665 2.08123 R18 2.82333 0.00448 0.01126 0.00116 0.01241 2.83575 R19 2.06862 0.00059 0.00165 -0.00014 0.00152 2.07014 R20 2.06754 0.00084 0.00234 -0.00017 0.00217 2.06971 R21 2.84832 0.00506 0.01206 0.00293 0.01498 2.86330 R22 2.07359 0.00042 0.00215 -0.00159 0.00056 2.07416 R23 2.07169 0.00077 0.00299 -0.00143 0.00156 2.07325 R24 2.80004 0.00960 0.01147 0.02094 0.03241 2.83245 R25 2.06685 0.00113 0.00224 0.00122 0.00346 2.07032 R26 2.06648 0.00104 0.00202 0.00117 0.00320 2.06968 R27 2.06261 0.00004 0.00058 -0.00073 -0.00015 2.06246 R28 2.81908 0.00284 0.00525 0.00384 0.00909 2.82817 R29 2.06833 0.00108 0.00310 -0.00032 0.00278 2.07110 R30 2.06948 0.00134 0.00351 0.00012 0.00363 2.07311 R31 2.05837 0.00053 0.00078 0.00099 0.00178 2.06014 R32 2.68159 -0.00014 0.00139 -0.00240 -0.00114 2.68045 R33 2.61465 -0.00915 -0.01751 -0.00428 -0.02174 2.59292 R34 2.65166 -0.00755 -0.01167 -0.00868 -0.02043 2.63123 R35 2.00964 0.01364 0.03416 -0.00395 0.03021 2.03985 R36 2.01274 0.01751 0.03783 0.00316 0.04099 2.05373 A1 1.57425 0.00678 0.02594 -0.00989 0.01611 1.59036 A2 1.85756 0.00598 0.01061 0.02975 0.04036 1.89792 A3 2.08350 -0.00409 -0.00698 -0.02118 -0.02837 2.05513 A4 2.12288 0.00567 0.00988 0.02855 0.03822 2.16110 A5 2.07669 -0.00160 -0.00292 -0.00790 -0.01103 2.06566 A6 2.17888 -0.00454 -0.00974 -0.00894 -0.01876 2.16013 A7 2.11269 0.00122 -0.00572 0.01727 0.01147 2.12416 A8 1.98886 0.00334 0.01551 -0.00706 0.00844 1.99730 A9 2.09521 -0.00739 -0.01833 -0.00980 -0.02807 2.06714 A10 2.06714 -0.01109 -0.02542 -0.01955 -0.04470 2.02244 A11 1.88285 -0.01029 -0.01962 -0.02768 -0.04713 1.83572 A12 1.91890 0.00587 0.01312 0.02685 0.03914 1.95804 A13 1.91622 0.00634 0.01412 0.02997 0.04325 1.95947 A14 1.92134 -0.00020 -0.00283 -0.00907 -0.01154 1.90980 A15 1.93456 -0.00056 -0.00336 -0.01094 -0.01390 1.92066 A16 1.89016 -0.00098 -0.00068 -0.00833 -0.01021 1.87995 A17 1.96348 0.00204 0.00164 0.00844 0.01006 1.97354 A18 1.89157 -0.00067 -0.00118 0.00145 0.00023 1.89179 A19 1.91425 -0.00179 -0.00393 -0.01200 -0.01592 1.89833 A20 1.92567 -0.00037 0.00057 0.00150 0.00204 1.92771 A21 1.92435 -0.00033 0.00145 -0.00984 -0.00838 1.91597 A22 1.84023 0.00103 0.00137 0.01065 0.01203 1.85227 A23 1.98865 -0.00195 -0.00539 -0.00865 -0.01381 1.97484 A24 1.91179 -0.00505 -0.01018 -0.03840 -0.04835 1.86344 A25 1.89400 -0.00278 -0.00646 -0.02831 -0.03482 1.85918 A26 1.90397 0.00574 0.01295 0.03663 0.04879 1.95276 A27 1.93228 0.00268 0.00707 0.01366 0.01973 1.95201 A28 1.82608 0.00154 0.00280 0.02730 0.02791 1.85399 A29 1.91634 0.00115 0.00227 0.00302 0.00529 1.92163 A30 1.91820 0.00083 0.00152 0.00234 0.00387 1.92207 A31 1.94115 -0.00148 -0.00292 -0.00277 -0.00568 1.93546 A32 1.89091 -0.00236 -0.00427 -0.01951 -0.02378 1.86713 A33 1.89823 0.00075 0.00134 0.00702 0.00836 1.90660 A34 1.89813 0.00108 0.00199 0.00949 0.01149 1.90962 A35 1.92755 0.00212 0.00447 0.01141 0.01575 1.94330 A36 1.92731 0.00313 0.00652 0.01397 0.02037 1.94768 A37 1.97019 -0.00708 -0.01319 -0.03701 -0.05007 1.92012 A38 1.89011 -0.00166 -0.00367 -0.00028 -0.00429 1.88581 A39 1.87121 0.00232 0.00393 0.01065 0.01470 1.88590 A40 1.87454 0.00125 0.00200 0.00202 0.00414 1.87868 A41 2.14024 0.01237 0.03175 0.01382 0.04576 2.18600 A42 2.09114 -0.00904 -0.02069 -0.01472 -0.03551 2.05563 A43 2.05179 -0.00334 -0.01105 0.00089 -0.01027 2.04153 A44 2.02584 0.00040 0.00133 -0.00009 0.00108 2.02692 A45 2.15453 -0.00174 -0.00092 -0.00840 -0.00948 2.14505 A46 2.10280 0.00135 -0.00039 0.00862 0.00783 2.11063 A47 2.10776 0.00224 0.01269 -0.00968 0.00284 2.11059 A48 1.93804 -0.00500 -0.01973 0.00728 -0.01242 1.92563 A49 2.23636 0.00277 0.00705 0.00355 0.01042 2.24678 A50 2.13226 -0.00539 -0.00770 -0.01772 -0.02593 2.10633 A51 1.95204 -0.00020 0.00254 -0.00381 -0.00163 1.95041 A52 2.19866 0.00561 0.00521 0.02265 0.02725 2.22591 A53 2.11826 -0.00238 -0.00431 -0.00596 -0.01020 2.10806 A54 2.14946 0.00316 0.00251 0.01379 0.01638 2.16584 A55 2.01528 -0.00078 0.00180 -0.00806 -0.00650 2.00878 A56 1.97149 -0.00492 -0.02425 0.01389 -0.01063 1.96086 A57 2.13904 0.00650 0.01985 0.01240 0.03198 2.17102 A58 2.17217 -0.00155 0.00444 -0.02508 -0.02090 2.15126 A59 2.14532 0.00554 0.01060 0.01532 0.02586 2.17118 A60 2.01097 -0.00126 -0.00512 0.00561 0.00048 2.01145 A61 2.12687 -0.00428 -0.00548 -0.02085 -0.02633 2.10054 D1 -3.08665 -0.00071 -0.00161 -0.04499 -0.04693 -3.13357 D2 0.01002 -0.00031 -0.00102 -0.01985 -0.02118 -0.01117 D3 -0.00438 -0.00001 0.00032 0.00332 0.00396 -0.00043 D4 3.10513 0.00068 0.00163 0.04309 0.04565 -3.13241 D5 -3.13971 -0.00016 -0.00037 -0.01586 -0.01619 3.12728 D6 1.04802 0.00291 0.00702 -0.00373 0.00466 1.05267 D7 -1.02976 -0.00339 -0.00781 -0.02841 -0.03763 -1.06740 D8 0.13692 -0.00281 -0.00576 -0.09721 -0.10291 0.03402 D9 -3.00848 -0.00182 -0.00344 -0.05911 -0.06260 -3.07107 D10 -2.98836 -0.00175 -0.00386 -0.05973 -0.06354 -3.05189 D11 0.14943 -0.00076 -0.00154 -0.02162 -0.02323 0.12620 D12 1.43004 -0.00066 -0.00130 -0.00921 -0.01066 1.41938 D13 -2.71518 0.00163 0.00403 0.00346 0.00717 -2.70801 D14 -0.73129 -0.00067 -0.00171 0.00060 -0.00117 -0.73247 D15 -1.62710 -0.00117 -0.00285 -0.02842 -0.03106 -1.65816 D16 0.51087 0.00112 0.00248 -0.01575 -0.01323 0.49764 D17 2.49475 -0.00118 -0.00326 -0.01861 -0.02157 2.47318 D18 0.06775 -0.00003 0.00024 0.00450 0.00387 0.07162 D19 -3.05216 -0.00100 -0.00178 -0.04896 -0.05040 -3.10256 D20 3.13019 0.00039 0.00087 0.02357 0.02317 -3.12982 D21 0.01027 -0.00058 -0.00115 -0.02988 -0.03109 -0.02082 D22 3.06330 0.00047 0.00083 0.03146 0.03188 3.09518 D23 -0.04550 -0.00041 -0.00084 -0.01003 -0.01040 -0.05590 D24 -0.00247 0.00036 0.00049 0.01445 0.01454 0.01207 D25 -3.11127 -0.00051 -0.00118 -0.02703 -0.02774 -3.13901 D26 -0.00478 -0.00021 -0.00058 -0.00528 -0.00597 -0.01074 D27 -3.14159 -0.00008 -0.00018 -0.00253 -0.00273 3.13887 D28 3.11978 0.00109 0.00253 0.04752 0.05021 -3.11320 D29 -0.01813 0.00013 0.00028 0.01067 0.01080 -0.00733 D30 0.01438 0.00025 0.00065 0.00638 0.00708 0.02146 D31 -3.13189 0.00011 0.00024 0.00365 0.00380 -3.12810 D32 -0.00079 -0.00021 -0.00038 -0.01356 -0.01394 -0.01473 D33 3.13396 -0.00003 -0.00012 -0.00105 -0.00099 3.13297 D34 3.06683 0.00002 0.00029 0.07306 0.07335 3.14018 D35 -1.08233 0.00042 0.00125 0.08150 0.08277 -0.99956 D36 0.91830 0.00033 0.00013 0.08858 0.08873 1.00703 D37 -1.12244 0.00076 0.00243 0.08354 0.08608 -1.03637 D38 1.01159 0.00116 0.00340 0.09198 0.09549 1.10708 D39 3.01221 0.00107 0.00228 0.09906 0.10145 3.11367 D40 0.96838 -0.00095 -0.00246 0.06028 0.05769 1.02608 D41 3.10241 -0.00055 -0.00150 0.06872 0.06711 -3.11366 D42 -1.18015 -0.00063 -0.00262 0.07580 0.07307 -1.10708 D43 1.66026 0.00030 0.00031 -0.00404 -0.00349 1.65677 D44 -1.42802 0.00005 0.00034 -0.03388 -0.03375 -1.46177 D45 -0.45438 0.00003 0.00031 -0.01273 -0.01222 -0.46660 D46 2.74052 -0.00023 0.00033 -0.04257 -0.04247 2.69805 D47 -2.48006 -0.00082 -0.00255 -0.02077 -0.02310 -2.50316 D48 0.71485 -0.00108 -0.00253 -0.05062 -0.05336 0.66149 D49 -3.03158 -0.00049 -0.00072 -0.02494 -0.02578 -3.05736 D50 0.13194 -0.00028 -0.00037 -0.01139 -0.01182 0.12011 D51 1.10935 0.00311 0.00641 0.00341 0.01066 1.12001 D52 -2.01031 0.00333 0.00676 0.01696 0.02461 -1.98570 D53 -0.89107 -0.00352 -0.00770 -0.05806 -0.06657 -0.95763 D54 2.27245 -0.00331 -0.00735 -0.04452 -0.05261 2.21984 D55 2.07033 0.00078 0.00130 0.00929 0.01061 2.08094 D56 -1.06673 0.00086 0.00158 0.01186 0.01342 -1.05331 D57 -2.13451 -0.00090 -0.00163 -0.01137 -0.01297 -2.14747 D58 1.01163 -0.00082 -0.00134 -0.00880 -0.01016 1.00146 D59 -0.03154 0.00004 -0.00001 0.00030 0.00032 -0.03122 D60 3.11459 0.00012 0.00028 0.00287 0.00312 3.11772 D61 -0.98756 -0.00102 -0.00209 -0.03356 -0.03580 -1.02337 D62 2.12917 -0.00001 0.00014 0.02730 0.02723 2.15640 D63 1.10255 0.00028 0.00027 -0.01762 -0.01713 1.08542 D64 -2.06390 0.00129 0.00250 0.04325 0.04590 -2.01800 D65 -3.08206 -0.00070 -0.00141 -0.03024 -0.03162 -3.11368 D66 0.03468 0.00031 0.00082 0.03062 0.03141 0.06608 D67 0.05382 -0.00106 -0.00226 -0.04419 -0.04649 0.00733 D68 -3.10811 -0.00121 -0.00257 -0.05649 -0.05896 3.11611 D69 -3.09175 -0.00003 0.00016 -0.00449 -0.00431 -3.09606 D70 0.02951 -0.00017 -0.00015 -0.01679 -0.01679 0.01272 D71 -0.01322 0.00063 0.00168 0.03136 0.03278 0.01956 D72 -3.13215 -0.00022 -0.00019 -0.02392 -0.02523 3.12580 D73 3.07929 0.00102 0.00243 0.05841 0.06077 3.14005 D74 -0.03964 0.00018 0.00056 0.00313 0.00275 -0.03688 D75 3.10057 0.00006 -0.00009 0.00584 0.00576 3.10633 D76 -0.03374 -0.00015 -0.00038 -0.00760 -0.00793 -0.04166 D77 -0.02029 0.00028 0.00031 0.01864 0.01906 -0.00123 D78 3.12859 0.00007 0.00003 0.00521 0.00537 3.13396 Item Value Threshold Converged? Maximum Force 0.018953 0.002500 NO RMS Force 0.004425 0.001667 NO Maximum Displacement 0.532183 0.010000 NO RMS Displacement 0.087231 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.838876 0.000000 3 N 6.822765 9.546688 0.000000 4 N 2.518054 5.847832 4.388431 0.000000 5 N 7.024190 9.250270 2.290166 4.893157 0.000000 6 N 5.702771 7.546400 4.107400 4.212641 2.381629 7 C 3.686511 1.416100 8.266628 4.546191 7.940213 8 C 2.825674 2.345587 7.790701 3.751667 7.884168 9 C 3.934390 7.086783 2.936089 1.472586 3.783861 10 C 8.112183 9.699752 4.714874 6.459104 2.427341 11 C 4.039355 4.832512 5.033952 2.512668 5.426573 12 C 6.804331 8.722955 3.514282 5.001911 1.334504 13 C 6.124506 8.671421 1.358119 3.815671 1.340403 14 C 1.744179 3.710737 6.506966 2.290100 6.710547 15 C 2.566671 4.624123 5.221059 1.394279 5.567244 16 C 4.728215 7.412616 2.439122 2.493736 2.400645 17 C 1.691977 6.039251 5.262239 1.329378 5.654641 18 C 4.549933 6.835928 3.648197 2.885544 2.700243 19 H 5.520621 0.969661 10.008391 6.487767 9.507252 20 H 7.811160 10.458368 1.006820 5.390891 2.437671 21 H 6.562503 9.424513 1.003688 4.107211 3.229267 22 H 3.428996 2.096650 8.433242 4.644186 7.935668 23 H 4.133854 2.097700 7.651803 4.386493 7.196163 24 H 2.876848 2.546238 8.628477 4.396943 8.791272 25 H 3.665677 2.555376 7.869893 4.115241 8.136594 26 H 4.195933 7.913880 3.003331 2.075035 4.155841 27 H 4.537416 7.215986 2.879828 2.071506 4.135025 28 H 8.369728 9.383544 5.383077 6.803493 3.142558 29 H 8.207346 9.981487 5.397154 6.800430 3.164498 30 H 8.937383 10.631987 4.650985 7.109475 2.515462 31 H 4.625706 5.333208 4.469714 2.828786 4.558783 32 H 4.604994 5.658604 4.828369 2.856347 5.657405 33 H 4.395731 4.043811 6.061788 3.406665 6.313069 34 H 2.468031 7.054813 5.199173 2.122823 5.650256 35 H 3.680035 5.939264 4.573182 2.535479 3.786038 6 7 8 9 10 6 N 0.000000 7 C 6.222298 0.000000 8 C 6.476206 1.535500 0.000000 9 C 3.806345 5.782790 5.088947 0.000000 10 C 2.427817 8.453336 8.812472 5.718413 0.000000 11 C 4.822684 3.808662 3.223120 2.978490 6.840497 12 C 1.347470 7.418851 7.593395 4.219736 1.498870 13 C 2.751618 7.351744 7.066136 2.551005 3.661998 14 C 5.451916 2.532945 1.500614 3.693997 7.836549 15 C 4.650759 3.402826 2.590563 2.528810 6.933423 16 C 2.408156 6.060717 5.735606 1.515195 4.204172 17 C 4.736578 4.743371 3.920303 2.448149 7.034590 18 C 1.329790 5.460739 5.459892 2.569001 3.634841 19 H 7.680576 1.956530 3.208776 7.672877 9.721612 20 H 4.625023 9.186743 8.761816 3.940864 4.719471 21 H 4.773321 8.180689 7.531404 2.653438 5.653801 22 H 6.013471 1.101256 2.166839 5.919566 8.268237 23 H 5.522028 1.101341 2.174866 5.425135 7.639715 24 H 7.342580 2.149249 1.095473 5.813500 9.721848 25 H 6.951418 2.153918 1.095242 5.305601 9.202329 26 H 4.420390 6.606475 5.800819 1.097597 6.182842 27 H 4.488050 6.017046 5.225862 1.097117 6.224736 28 H 2.731496 8.225263 8.741573 6.193230 1.095564 29 H 2.711585 8.715635 9.124434 6.171268 1.095225 30 H 3.343104 9.386663 9.667826 6.190250 1.091406 31 H 4.001245 4.247619 3.995682 2.914201 5.863293 32 H 5.484950 4.743768 3.938684 3.016792 7.354136 33 H 5.514839 3.244288 2.800601 4.050161 7.511570 34 H 4.917005 5.752067 4.966094 2.718587 7.062945 35 H 2.045065 4.541054 4.596379 2.809190 4.472121 11 12 13 14 15 11 C 0.000000 12 C 5.515062 0.000000 13 C 4.513306 2.298096 0.000000 14 C 2.573847 6.519680 5.808804 0.000000 15 C 1.496601 5.546290 4.592730 1.372112 0.000000 16 C 3.504130 2.705328 1.418431 4.439896 3.298663 17 C 3.683689 5.638476 4.660368 2.453658 2.290159 18 C 3.769282 2.268943 2.371903 4.298612 3.426561 19 H 5.436504 8.868789 9.052523 4.457450 5.296621 20 H 5.937257 3.768209 2.032615 7.497569 6.204555 21 H 4.776819 4.372336 2.090299 6.239011 4.949594 22 H 4.439487 7.294415 7.424085 2.779101 3.751378 23 H 3.284543 6.656807 6.699681 2.784221 3.210854 24 H 4.214715 8.495848 7.936427 2.144898 3.420765 25 H 2.985537 7.962308 7.267475 2.136257 2.813905 26 H 3.974139 4.716035 2.909409 4.339804 3.351670 27 H 2.650471 4.749039 2.848266 3.973893 2.681081 28 H 6.839743 2.139066 4.292379 7.923027 7.067888 29 H 7.455020 2.139123 4.307465 8.130842 7.355031 30 H 7.461201 2.145835 3.854548 8.647067 7.647279 31 H 1.095981 4.599567 3.810031 3.303707 2.152889 32 H 1.097043 5.987810 4.609220 3.266738 2.156799 33 H 1.090181 6.281700 5.502553 2.707333 2.131937 34 H 4.619373 5.700595 4.682296 3.520942 3.310352 35 H 3.527318 3.238921 3.377328 3.485437 2.891623 16 17 18 19 20 16 C 0.000000 17 C 3.339307 0.000000 18 C 1.392385 3.483635 0.000000 19 H 7.834028 6.684676 7.121181 0.000000 20 H 3.328024 6.238813 4.403286 10.886179 0.000000 21 H 2.713824 5.000519 4.072487 9.969687 1.726530 22 H 6.094561 4.589345 5.327639 2.355909 9.350038 23 H 5.505206 4.838159 4.865853 2.362235 8.524384 24 H 6.570756 4.282390 6.303394 3.443251 9.617612 25 H 6.029647 4.531464 5.920812 3.458690 8.821752 26 H 2.177228 2.546427 3.260325 8.537242 3.946164 27 H 2.176334 3.227885 3.331219 7.844854 3.851584 28 H 4.696477 7.451392 3.979279 9.316749 5.428405 29 H 4.690746 7.184201 3.958865 9.969941 5.434490 30 H 4.707724 7.742160 4.413233 10.682083 4.422871 31 H 2.953126 4.060885 3.121428 5.784590 5.304630 32 H 3.794571 4.073540 4.398886 6.328237 5.704770 33 H 4.502408 4.421787 4.571979 4.640613 6.933393 34 H 3.518953 1.079443 3.754459 7.674075 6.118634 35 H 2.156185 2.922062 1.086786 6.230431 5.398395 21 22 23 24 25 21 H 0.000000 22 H 8.415281 0.000000 23 H 7.645340 1.778690 0.000000 24 H 8.317874 2.498818 3.066381 0.000000 25 H 7.539645 3.063997 2.513541 1.751042 0.000000 26 H 2.591806 6.660994 6.359296 6.390509 6.067426 27 H 2.358791 6.341189 5.606030 5.996756 5.213104 28 H 6.283728 8.079874 7.338902 9.689040 9.092606 29 H 6.316370 8.393953 7.982325 9.964180 9.626518 30 H 5.642545 9.257194 8.550859 10.595432 9.993844 31 H 4.409345 4.770939 3.497360 5.042045 3.873756 32 H 4.390806 5.424447 4.299588 4.820176 3.516308 33 H 5.824411 4.077902 2.701322 3.826713 2.326290 34 H 4.957197 5.494846 5.848079 5.245149 5.596535 35 H 4.850328 4.309507 4.061152 5.384935 5.188395 26 27 28 29 30 26 H 0.000000 27 H 1.755379 0.000000 28 H 6.803088 6.624851 0.000000 29 H 6.538748 6.821042 1.760839 0.000000 30 H 6.571377 6.597232 1.783104 1.784739 0.000000 31 H 4.001641 2.666827 5.812829 6.541867 6.467068 32 H 3.882949 2.322871 7.427406 8.037148 7.850445 33 H 5.033192 3.724654 7.374882 8.125399 8.178832 34 H 2.395303 3.616612 7.617801 7.114508 7.709579 35 H 3.523634 3.626251 4.691373 4.661498 5.350227 31 32 33 34 35 31 H 0.000000 32 H 1.774746 0.000000 33 H 1.769253 1.765466 0.000000 34 H 4.891007 4.911748 5.435003 0.000000 35 H 3.095426 4.327820 4.198182 3.364606 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.546604 -1.216156 -1.563114 2 8 0 4.973972 2.314030 0.686417 3 7 0 -3.665706 -1.713033 1.213654 4 7 0 0.512065 -1.385567 -0.089158 5 7 0 -4.053252 0.338044 0.271446 6 7 0 -2.373786 1.582283 -0.870229 7 6 0 3.752738 1.789941 0.197280 8 6 0 3.828375 0.279476 0.462862 9 6 0 -0.861361 -1.692753 0.344253 10 6 0 -4.622914 2.482721 -0.712336 11 6 0 1.052517 -0.164795 2.039486 12 6 0 -3.630120 1.398790 -0.418973 13 6 0 -3.177186 -0.640675 0.538461 14 6 0 2.604468 -0.459783 0.007463 15 6 0 1.413772 -0.636745 0.665961 16 6 0 -1.833538 -0.558382 0.091487 17 6 0 0.965832 -1.751014 -1.284060 18 6 0 -1.515078 0.600350 -0.611833 19 1 0 4.986485 3.271179 0.531656 20 1 0 -4.646733 -1.717289 1.440047 21 1 0 -3.098379 -2.474873 1.537891 22 1 0 3.627411 1.966091 -0.882549 23 1 0 2.878512 2.220197 0.710662 24 1 0 4.721003 -0.114731 -0.035009 25 1 0 3.981580 0.117505 1.535172 26 1 0 -1.159948 -2.611292 -0.177141 27 1 0 -0.802315 -1.950081 1.409130 28 1 0 -4.295193 3.425695 -0.261049 29 1 0 -4.688910 2.651042 -1.792536 30 1 0 -5.609416 2.222280 -0.324841 31 1 0 0.154095 0.462670 2.022217 32 1 0 0.866961 -1.005462 2.719452 33 1 0 1.868409 0.424797 2.458052 34 1 0 0.385850 -2.331512 -1.985374 35 1 0 -0.507134 0.755163 -0.987581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6421652 0.1916783 0.1728192 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1435.0184648817 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70376610 A.U. after 13 cycles Convg = 0.3840D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005276970 RMS 0.000894687 Step number 3 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 4.19D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00861 0.00956 0.01014 0.01124 Eigenvalues --- 0.01188 0.01387 0.01411 0.01434 0.01552 Eigenvalues --- 0.01701 0.01712 0.01832 0.01900 0.02004 Eigenvalues --- 0.02028 0.02158 0.02234 0.02278 0.02358 Eigenvalues --- 0.02746 0.02866 0.04087 0.05071 0.05468 Eigenvalues --- 0.05530 0.05929 0.06512 0.07251 0.07441 Eigenvalues --- 0.07492 0.07681 0.09509 0.10344 0.10888 Eigenvalues --- 0.12944 0.13371 0.13407 0.15476 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16104 0.21536 Eigenvalues --- 0.21962 0.22137 0.23246 0.24100 0.24531 Eigenvalues --- 0.24957 0.24987 0.24990 0.24991 0.24992 Eigenvalues --- 0.24999 0.25173 0.26557 0.28306 0.31345 Eigenvalues --- 0.32101 0.33397 0.33846 0.34265 0.34351 Eigenvalues --- 0.34501 0.34509 0.34535 0.34543 0.34661 Eigenvalues --- 0.34675 0.34686 0.34706 0.34718 0.34777 Eigenvalues --- 0.35001 0.35291 0.37990 0.40937 0.41591 Eigenvalues --- 0.42143 0.43207 0.44048 0.44508 0.50180 Eigenvalues --- 0.50927 0.51330 0.51747 0.53070 0.53805 Eigenvalues --- 0.54774 0.61127 0.61999 0.637071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.95311 0.12409 -0.07720 Cosine: 0.943 > 0.840 Length: 0.951 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03122921 RMS(Int)= 0.00037177 Iteration 2 RMS(Cart)= 0.00052618 RMS(Int)= 0.00004101 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.29602 0.00133 0.00046 0.00382 0.00428 3.30030 R2 3.19737 0.00016 -0.00138 -0.00043 -0.00180 3.19558 R3 2.67604 -0.00354 0.00049 -0.00945 -0.00896 2.66708 R4 1.83239 0.00022 -0.00072 0.00065 -0.00008 1.83232 R5 2.56647 0.00055 0.00357 -0.00083 0.00274 2.56922 R6 1.90261 0.00355 0.00662 0.00118 0.00780 1.91042 R7 1.89669 0.00245 0.00635 -0.00042 0.00593 1.90263 R8 2.78278 0.00528 0.00045 0.01466 0.01511 2.79790 R9 2.63480 0.00466 0.00270 0.00741 0.01011 2.64491 R10 2.51216 -0.00000 -0.00120 0.00033 -0.00087 2.51129 R11 2.52185 0.00109 -0.00144 0.00228 0.00086 2.52271 R12 2.53299 0.00134 -0.00160 0.00339 0.00180 2.53479 R13 2.54635 0.00084 -0.00088 0.00241 0.00155 2.54790 R14 2.51294 0.00219 -0.00261 0.00608 0.00346 2.51640 R15 2.90167 0.00205 -0.00081 0.00754 0.00673 2.90841 R16 2.08107 0.00035 0.00049 0.00087 0.00136 2.08243 R17 2.08123 0.00014 0.00049 0.00035 0.00083 2.08207 R18 2.83575 0.00072 0.00137 0.00139 0.00276 2.83851 R19 2.07014 -0.00041 0.00022 -0.00125 -0.00104 2.06911 R20 2.06971 -0.00006 0.00030 -0.00033 -0.00003 2.06968 R21 2.86330 -0.00204 0.00138 -0.00631 -0.00493 2.85837 R22 2.07416 -0.00039 0.00035 -0.00141 -0.00107 2.07309 R23 2.07325 -0.00057 0.00044 -0.00195 -0.00151 2.07175 R24 2.83245 0.00126 0.00047 0.00522 0.00568 2.83813 R25 2.07032 0.00013 0.00023 0.00035 0.00058 2.07089 R26 2.06968 0.00009 0.00020 0.00025 0.00045 2.07013 R27 2.06246 -0.00039 0.00011 -0.00119 -0.00108 2.06138 R28 2.82817 0.00059 0.00048 0.00180 0.00228 2.83045 R29 2.07110 -0.00058 0.00041 -0.00183 -0.00142 2.06968 R30 2.07311 -0.00037 0.00044 -0.00124 -0.00080 2.07231 R31 2.06014 0.00044 0.00005 0.00128 0.00133 2.06148 R32 2.68045 0.00119 0.00029 0.00217 0.00245 2.68290 R33 2.59292 0.00001 -0.00201 0.00066 -0.00136 2.59156 R34 2.63123 0.00003 -0.00106 -0.00036 -0.00144 2.62979 R35 2.03985 0.00162 0.00450 0.00104 0.00554 2.04539 R36 2.05373 0.00258 0.00463 0.00374 0.00836 2.06209 A1 1.59036 0.00096 0.00373 -0.00100 0.00263 1.59299 A2 1.89792 0.00072 -0.00006 0.00695 0.00689 1.90481 A3 2.05513 -0.00057 0.00012 -0.00574 -0.00575 2.04938 A4 2.16110 0.00073 -0.00008 0.00651 0.00630 2.16740 A5 2.06566 -0.00020 0.00001 -0.00230 -0.00242 2.06325 A6 2.16013 0.00049 -0.00081 0.00112 0.00035 2.16048 A7 2.12416 -0.00010 -0.00153 0.00184 0.00035 2.12451 A8 1.99730 -0.00039 0.00229 -0.00273 -0.00051 1.99679 A9 2.06714 -0.00034 -0.00186 -0.00115 -0.00300 2.06414 A10 2.02244 0.00002 -0.00230 0.00004 -0.00227 2.02017 A11 1.83572 0.00073 -0.00119 0.00199 0.00081 1.83653 A12 1.95804 -0.00037 0.00044 0.00147 0.00181 1.95985 A13 1.95947 -0.00034 0.00042 -0.00132 -0.00099 1.95848 A14 1.90980 0.00050 0.00005 0.00505 0.00514 1.91494 A15 1.92066 -0.00028 0.00007 -0.00266 -0.00255 1.91811 A16 1.87995 -0.00021 0.00036 -0.00423 -0.00396 1.87599 A17 1.97354 0.00169 -0.00019 0.00832 0.00814 1.98167 A18 1.89179 -0.00093 -0.00022 -0.00555 -0.00577 1.88602 A19 1.89833 -0.00027 0.00007 -0.00092 -0.00085 1.89748 A20 1.92771 -0.00027 0.00000 -0.00081 -0.00080 1.92691 A21 1.91597 -0.00071 0.00064 -0.00421 -0.00357 1.91240 A22 1.85227 0.00042 -0.00033 0.00284 0.00250 1.85477 A23 1.97484 0.00005 -0.00028 -0.00109 -0.00137 1.97348 A24 1.86344 -0.00012 0.00051 -0.00486 -0.00433 1.85910 A25 1.85918 -0.00001 0.00051 -0.00254 -0.00202 1.85716 A26 1.95276 -0.00011 -0.00005 0.00162 0.00152 1.95428 A27 1.95201 -0.00012 0.00030 0.00005 0.00030 1.95231 A28 1.85399 0.00033 -0.00082 0.00693 0.00599 1.85999 A29 1.92163 -0.00013 0.00014 -0.00097 -0.00083 1.92080 A30 1.92207 -0.00014 0.00008 -0.00097 -0.00089 1.92117 A31 1.93546 -0.00045 -0.00024 -0.00205 -0.00229 1.93317 A32 1.86713 -0.00016 0.00038 -0.00429 -0.00391 1.86322 A33 1.90660 0.00043 -0.00016 0.00392 0.00376 1.91036 A34 1.90962 0.00046 -0.00019 0.00438 0.00419 1.91381 A35 1.94330 -0.00017 0.00003 0.00025 0.00028 1.94358 A36 1.94768 -0.00035 0.00017 -0.00106 -0.00089 1.94678 A37 1.92012 0.00027 0.00006 -0.00189 -0.00181 1.91831 A38 1.88581 0.00038 -0.00043 0.00297 0.00252 1.88833 A39 1.88590 -0.00004 -0.00001 0.00083 0.00083 1.88673 A40 1.87868 -0.00008 0.00015 -0.00101 -0.00084 1.87784 A41 2.18600 0.00015 0.00335 0.00012 0.00347 2.18947 A42 2.05563 -0.00010 -0.00192 -0.00071 -0.00265 2.05298 A43 2.04153 -0.00005 -0.00143 0.00065 -0.00080 2.04073 A44 2.02692 -0.00086 0.00018 -0.00296 -0.00291 2.02401 A45 2.14505 0.00072 0.00028 0.00218 0.00233 2.14738 A46 2.11063 0.00017 -0.00043 0.00176 0.00116 2.11178 A47 2.11059 -0.00036 0.00206 -0.00360 -0.00149 2.10911 A48 1.92563 -0.00036 -0.00283 0.00103 -0.00188 1.92375 A49 2.24678 0.00073 0.00073 0.00261 0.00339 2.25017 A50 2.10633 0.00066 -0.00012 0.00058 0.00046 2.10679 A51 1.95041 -0.00021 0.00052 -0.00037 0.00000 1.95042 A52 2.22591 -0.00044 -0.00038 0.00038 -0.00000 2.22590 A53 2.10806 -0.00118 -0.00027 -0.00477 -0.00501 2.10305 A54 2.16584 0.00092 -0.00033 0.00520 0.00489 2.17073 A55 2.00878 0.00026 0.00062 -0.00032 0.00024 2.00902 A56 1.96086 0.00001 -0.00370 0.00354 -0.00021 1.96065 A57 2.17102 0.00081 0.00194 0.00465 0.00663 2.17765 A58 2.15126 -0.00082 0.00175 -0.00818 -0.00639 2.14487 A59 2.17118 -0.00025 0.00062 -0.00001 0.00058 2.17176 A60 2.01145 0.00014 -0.00091 0.00175 0.00086 2.01231 A61 2.10054 0.00011 0.00029 -0.00172 -0.00142 2.09912 D1 -3.13357 0.00044 0.00192 0.02290 0.02482 -3.10875 D2 -0.01117 0.00044 0.00082 0.02550 0.02631 0.01514 D3 -0.00043 -0.00025 -0.00013 -0.01645 -0.01655 -0.01697 D4 -3.13241 -0.00040 -0.00186 -0.01826 -0.02012 3.13066 D5 3.12728 0.00025 0.00069 -0.00180 -0.00110 3.12618 D6 1.05267 -0.00060 0.00100 -0.00990 -0.00878 1.04389 D7 -1.06740 0.00019 0.00041 -0.00450 -0.00422 -1.07162 D8 0.03402 -0.00084 0.00383 -0.03454 -0.03072 0.00330 D9 -3.07107 -0.00168 0.00234 -0.06506 -0.06270 -3.13378 D10 -3.05189 0.00003 0.00231 -0.00157 0.00072 -3.05117 D11 0.12620 -0.00080 0.00082 -0.03210 -0.03126 0.09494 D12 1.41938 0.00003 0.00028 -0.00073 -0.00047 1.41890 D13 -2.70801 -0.00016 0.00036 -0.00285 -0.00250 -2.71051 D14 -0.73247 0.00016 -0.00024 0.00169 0.00144 -0.73102 D15 -1.65816 -0.00003 0.00096 -0.00529 -0.00431 -1.66247 D16 0.49764 -0.00022 0.00105 -0.00740 -0.00634 0.49130 D17 2.47318 0.00009 0.00045 -0.00286 -0.00240 2.47079 D18 0.07162 -0.00004 -0.00014 -0.00563 -0.00580 0.06582 D19 -3.10256 0.00030 0.00206 0.01241 0.01443 -3.08813 D20 -3.12982 0.00002 -0.00094 -0.00123 -0.00219 -3.13202 D21 -0.02082 0.00037 0.00126 0.01681 0.01804 -0.00278 D22 3.09518 0.00007 -0.00135 0.00748 0.00611 3.10129 D23 -0.05590 0.00023 0.00034 0.00935 0.00969 -0.04621 D24 0.01207 -0.00002 -0.00060 0.00321 0.00258 0.01465 D25 -3.13901 0.00014 0.00110 0.00507 0.00616 -3.13284 D26 -0.01074 0.00014 0.00018 0.00694 0.00713 -0.00362 D27 3.13887 -0.00005 0.00010 -0.00385 -0.00376 3.13511 D28 -3.11320 -0.00050 -0.00192 -0.01580 -0.01767 -3.13087 D29 -0.00733 0.00033 -0.00046 0.01410 0.01364 0.00631 D30 0.02146 -0.00042 -0.00022 -0.01850 -0.01873 0.00273 D31 -3.12810 -0.00023 -0.00014 -0.00779 -0.00792 -3.13602 D32 -0.01473 0.00025 0.00059 0.00930 0.00989 -0.00484 D33 3.13297 0.00013 0.00003 0.00499 0.00501 3.13799 D34 3.14018 -0.00018 -0.00339 -0.00732 -0.01070 3.12948 D35 -0.99956 -0.00006 -0.00366 -0.00678 -0.01046 -1.01001 D36 1.00703 -0.00021 -0.00414 -0.00686 -0.01100 0.99603 D37 -1.03637 0.00006 -0.00362 -0.00179 -0.00537 -1.04174 D38 1.10708 0.00018 -0.00389 -0.00125 -0.00513 1.10196 D39 3.11367 0.00003 -0.00436 -0.00133 -0.00567 3.10800 D40 1.02608 -0.00006 -0.00313 -0.00549 -0.00864 1.01744 D41 -3.11366 0.00006 -0.00341 -0.00496 -0.00839 -3.12205 D42 -1.10708 -0.00009 -0.00388 -0.00503 -0.00893 -1.11600 D43 1.65677 -0.00042 0.00022 -0.02483 -0.02458 1.63218 D44 -1.46177 -0.00041 0.00164 -0.02792 -0.02630 -1.48806 D45 -0.46660 -0.00020 0.00063 -0.02288 -0.02223 -0.48883 D46 2.69805 -0.00019 0.00205 -0.02597 -0.02395 2.67410 D47 -2.50316 -0.00012 0.00064 -0.02335 -0.02268 -2.52584 D48 0.66149 -0.00011 0.00206 -0.02644 -0.02440 0.63709 D49 -3.05736 0.00010 0.00108 0.01087 0.01195 -3.04541 D50 0.12011 0.00002 0.00049 0.00706 0.00754 0.12765 D51 1.12001 0.00029 0.00061 0.01680 0.01746 1.13747 D52 -1.98570 0.00021 0.00002 0.01299 0.01306 -1.97265 D53 -0.95763 0.00003 0.00179 0.00682 0.00856 -0.94907 D54 2.21984 -0.00005 0.00119 0.00301 0.00415 2.22399 D55 2.08094 0.00026 -0.00027 0.00840 0.00812 2.08906 D56 -1.05331 0.00009 -0.00036 -0.00148 -0.00184 -1.05515 D57 -2.14747 -0.00009 0.00033 0.00197 0.00230 -2.14518 D58 1.00146 -0.00026 0.00024 -0.00792 -0.00767 0.99380 D59 -0.03122 0.00010 -0.00002 0.00547 0.00546 -0.02577 D60 3.11772 -0.00008 -0.00010 -0.00441 -0.00451 3.11321 D61 -1.02337 0.00027 0.00132 0.01987 0.02118 -1.00219 D62 2.15640 -0.00014 -0.00125 -0.00125 -0.00252 2.15388 D63 1.08542 0.00040 0.00085 0.02310 0.02397 1.10939 D64 -2.01800 -0.00002 -0.00172 0.00198 0.00027 -2.01773 D65 -3.11368 0.00025 0.00124 0.01992 0.02116 -3.09252 D66 0.06608 -0.00016 -0.00133 -0.00120 -0.00254 0.06354 D67 0.00733 0.00030 0.00179 0.00682 0.00865 0.01598 D68 3.11611 0.00039 0.00232 0.01042 0.01277 3.12889 D69 -3.09606 -0.00055 0.00023 -0.02504 -0.02482 -3.12088 D70 0.01272 -0.00046 0.00076 -0.02143 -0.02069 -0.00797 D71 0.01956 -0.00054 -0.00125 -0.02815 -0.02940 -0.00985 D72 3.12580 -0.00014 0.00115 -0.00858 -0.00745 3.11835 D73 3.14005 -0.00055 -0.00243 -0.02538 -0.02784 3.11221 D74 -0.03688 -0.00016 -0.00003 -0.00581 -0.00589 -0.04277 D75 3.10633 0.00021 -0.00029 0.01298 0.01271 3.11904 D76 -0.04166 0.00034 0.00031 0.01751 0.01782 -0.02384 D77 -0.00123 0.00016 -0.00084 0.00946 0.00862 0.00739 D78 3.13396 0.00029 -0.00025 0.01399 0.01373 -3.13549 Item Value Threshold Converged? Maximum Force 0.005277 0.002500 NO RMS Force 0.000895 0.001667 YES Maximum Displacement 0.096689 0.010000 NO RMS Displacement 0.031216 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.838633 0.000000 3 N 6.831682 9.540172 0.000000 4 N 2.516688 5.853653 4.392776 0.000000 5 N 7.041102 9.221514 2.290124 4.898590 0.000000 6 N 5.722383 7.511930 4.110686 4.219340 2.384897 7 C 3.684018 1.411358 8.273463 4.558647 7.928182 8 C 2.827745 2.345535 7.787692 3.758042 7.866832 9 C 3.941101 7.099178 2.933148 1.480582 3.781638 10 C 8.138374 9.644355 4.715967 6.466457 2.428416 11 C 4.040605 4.853744 5.023588 2.518650 5.412138 12 C 6.823586 8.680256 3.514207 5.006010 1.334958 13 C 6.133275 8.660473 1.359570 3.818886 1.341355 14 C 1.746444 3.714773 6.506927 2.293957 6.706574 15 C 2.566431 4.635376 5.220756 1.399628 5.567620 16 C 4.735371 7.404784 2.443081 2.497059 2.403390 17 C 1.691026 6.037144 5.274987 1.328916 5.671615 18 C 4.563760 6.817506 3.650972 2.890817 2.703279 19 H 5.521744 0.969620 10.011388 6.499867 9.487214 20 H 7.829536 10.433248 1.010949 5.399212 2.432110 21 H 6.570741 9.436982 1.006828 4.115562 3.234441 22 H 3.429559 2.094314 8.454822 4.663363 7.948275 23 H 4.123908 2.093223 7.653351 4.395143 7.168606 24 H 2.882404 2.547356 8.627605 4.402325 8.782360 25 H 3.671680 2.550984 7.859522 4.123076 8.102532 26 H 4.196658 7.923296 3.015191 2.078278 4.164021 27 H 4.539600 7.239608 2.865510 2.076302 4.122612 28 H 8.382507 9.310273 5.384398 6.801338 3.146175 29 H 8.246646 9.930503 5.399926 6.815742 3.164592 30 H 8.960612 10.574190 4.648448 7.113596 2.513057 31 H 4.628206 5.352552 4.444097 2.826032 4.532206 32 H 4.602330 5.680481 4.833093 2.869694 5.657657 33 H 4.396689 4.068354 6.048354 3.412208 6.288655 34 H 2.473603 7.051541 5.211663 2.121270 5.665956 35 H 3.688909 5.926963 4.579496 2.539995 3.793545 6 7 8 9 10 6 N 0.000000 7 C 6.201778 0.000000 8 C 6.456741 1.539063 0.000000 9 C 3.807615 5.803197 5.102478 0.000000 10 C 2.430518 8.418878 8.780477 5.718926 0.000000 11 C 4.822766 3.849694 3.228135 2.989589 6.819106 12 C 1.348288 7.393522 7.567075 4.217120 1.501876 13 C 2.753394 7.353901 7.059984 2.546193 3.663501 14 C 5.450397 2.543944 1.502073 3.704901 7.828949 15 C 4.659643 3.428038 2.593351 2.540833 6.932709 16 C 2.409454 6.063812 5.731891 1.512586 4.206881 17 C 4.749925 4.741851 3.924642 2.455085 7.057915 18 C 1.331623 5.453267 5.449873 2.569317 3.638606 19 H 7.652635 1.956876 3.211900 7.692311 9.671707 20 H 4.625555 9.179218 8.747462 3.943351 4.713628 21 H 4.783404 8.204185 7.542589 2.655679 5.660147 22 H 6.020185 1.101975 2.174281 5.947083 8.268148 23 H 5.477697 1.101782 2.176466 5.441895 7.578444 24 H 7.334730 2.147669 1.094925 5.826351 9.704577 25 H 6.914416 2.156402 1.095226 5.319759 9.144808 26 H 4.421535 6.620146 5.814568 1.097033 6.193176 27 H 4.486139 6.050025 5.244617 1.096321 6.213811 28 H 2.734139 8.176117 8.692119 6.188871 1.095869 29 H 2.710464 8.683461 9.102014 6.176788 1.095465 30 H 3.344014 9.351141 9.632721 6.186936 1.090835 31 H 3.996960 4.286830 3.997242 2.910020 5.833744 32 H 5.497275 4.784007 3.944335 3.041881 7.345662 33 H 5.502563 3.290687 2.804073 4.061065 7.473202 34 H 4.923244 5.746595 4.974299 2.718413 7.087122 35 H 2.050801 4.536398 4.590770 2.812490 4.480583 11 12 13 14 15 11 C 0.000000 12 C 5.498107 0.000000 13 C 4.510949 2.297252 0.000000 14 C 2.574302 6.512167 5.808417 0.000000 15 C 1.497808 5.545456 4.596556 1.371393 0.000000 16 C 3.509450 2.705017 1.419728 4.441096 3.306337 17 C 3.688295 5.655345 4.668929 2.457788 2.293940 18 C 3.778036 2.269570 2.372543 4.300218 3.438859 19 H 5.474501 8.833367 9.050943 4.467398 5.319025 20 H 5.905345 3.763754 2.033810 7.492933 6.196679 21 H 4.779518 4.377945 2.097681 6.247307 4.956552 22 H 4.492211 7.298539 7.443188 2.799029 3.788200 23 H 3.341482 6.609164 6.693114 2.791132 3.239587 24 H 4.210925 8.481486 7.934164 2.145194 3.418150 25 H 2.975084 7.915501 7.252019 2.134936 2.808822 26 H 3.984793 4.721387 2.911111 4.348915 3.360291 27 H 2.661882 4.737273 2.838672 3.984624 2.689836 28 H 6.808740 2.141333 4.296446 7.901160 7.056167 29 H 7.442781 2.141297 4.307072 8.134057 7.364110 30 H 7.431862 2.146417 3.853033 8.635614 7.641009 31 H 1.095228 4.573321 3.795480 3.302959 2.153574 32 H 1.096621 5.984710 4.622942 3.266124 2.156908 33 H 1.090888 6.251457 5.494902 2.706372 2.132222 34 H 4.624184 5.715958 4.685597 3.528785 3.315497 35 H 3.551931 3.244371 3.381788 3.490581 2.912788 16 17 18 19 20 16 C 0.000000 17 C 3.344709 0.000000 18 C 1.391622 3.490965 0.000000 19 H 7.834646 6.684140 7.110337 0.000000 20 H 3.333661 6.265615 4.406015 10.869459 0.000000 21 H 2.724413 5.012551 4.082078 9.992030 1.731522 22 H 6.112715 4.590009 5.341207 2.355838 9.363643 23 H 5.499095 4.828205 4.840820 2.364159 8.506665 24 H 6.570710 4.289764 6.301401 3.444171 9.609558 25 H 6.018955 4.541746 5.899035 3.457185 8.793443 26 H 2.175568 2.548343 3.256630 8.550535 3.976601 27 H 2.173630 3.231333 3.331677 7.878006 3.832783 28 H 4.697163 7.462908 3.980939 9.250742 5.416702 29 H 4.694218 7.217339 3.962203 9.920433 5.437521 30 H 4.707803 7.764166 4.414512 10.630635 4.412650 31 H 2.947795 4.059589 3.125529 5.823702 5.253651 32 H 3.815261 4.082901 4.419232 6.366529 5.686129 33 H 4.502315 4.425699 4.571701 4.683503 6.893923 34 H 3.516491 1.082373 3.751618 7.668995 6.154653 35 H 2.158312 2.919395 1.091211 6.224983 5.405774 21 22 23 24 25 21 H 0.000000 22 H 8.448109 0.000000 23 H 7.668641 1.777050 0.000000 24 H 8.327233 2.499562 3.064614 0.000000 25 H 7.548918 3.069380 2.517508 1.752236 0.000000 26 H 2.604259 6.676390 6.368398 6.404107 6.088181 27 H 2.352279 6.379212 5.642469 6.010290 5.233919 28 H 6.290636 8.068937 7.263811 9.653436 9.014125 29 H 6.324241 8.394909 7.918236 9.959473 9.579710 30 H 5.644086 9.256006 8.490765 10.574386 9.932677 31 H 4.397799 4.828470 3.548835 5.039260 3.855623 32 H 4.407816 5.472367 4.359383 4.812120 3.513585 33 H 5.827589 4.133128 2.771099 3.820383 2.307803 34 H 4.966657 5.487968 5.830624 5.259832 5.613277 35 H 4.862907 4.322775 4.039038 5.386052 5.174501 26 27 28 29 30 26 H 0.000000 27 H 1.758227 0.000000 28 H 6.807801 6.610378 0.000000 29 H 6.552745 6.815617 1.758722 0.000000 30 H 6.581144 6.580179 1.785266 1.787111 0.000000 31 H 3.997084 2.660764 5.778340 6.520373 6.427989 32 H 3.909364 2.351302 7.409014 8.037455 7.834055 33 H 5.044988 3.739269 7.324057 8.096456 8.132676 34 H 2.390198 3.615582 7.630655 7.147845 7.734558 35 H 3.515342 3.634626 4.697264 4.668887 5.356483 31 32 33 34 35 31 H 0.000000 32 H 1.775413 0.000000 33 H 1.769747 1.765151 0.000000 34 H 4.886015 4.924477 5.439904 0.000000 35 H 3.121114 4.359054 4.214651 3.347234 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.570575 -1.241484 -1.531892 2 8 0 4.941582 2.353021 0.674968 3 7 0 -3.673421 -1.711570 1.200032 4 7 0 0.514090 -1.399014 -0.089749 5 7 0 -4.049475 0.345480 0.266330 6 7 0 -2.365638 1.580258 -0.885948 7 6 0 3.741642 1.810011 0.167804 8 6 0 3.814287 0.305184 0.482343 9 6 0 -0.872845 -1.705368 0.328203 10 6 0 -4.604198 2.506846 -0.691783 11 6 0 1.033642 -0.176086 2.049903 12 6 0 -3.617800 1.408273 -0.416487 13 6 0 -3.181160 -0.646740 0.512829 14 6 0 2.604205 -0.461325 0.030250 15 6 0 1.412309 -0.652125 0.681170 16 6 0 -1.835451 -0.568169 0.067273 17 6 0 0.983006 -1.765595 -1.277922 18 6 0 -1.512367 0.589364 -0.634401 19 1 0 4.961382 3.305244 0.493190 20 1 0 -4.647114 -1.681463 1.470280 21 1 0 -3.115462 -2.487757 1.516128 22 1 0 3.642578 1.958181 -0.919661 23 1 0 2.851110 2.250188 0.644377 24 1 0 4.718084 -0.096548 0.012639 25 1 0 3.947032 0.177808 1.562006 26 1 0 -1.164033 -2.619766 -0.203368 27 1 0 -0.825554 -1.964060 1.392515 28 1 0 -4.259248 3.443607 -0.239657 29 1 0 -4.677458 2.684889 -1.770197 30 1 0 -5.587603 2.252113 -0.294356 31 1 0 0.127855 0.438967 2.021909 32 1 0 0.856753 -1.015174 2.733438 33 1 0 1.839945 0.426904 2.469800 34 1 0 0.401562 -2.339846 -1.987633 35 1 0 -0.502178 0.734585 -1.020626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6362803 0.1924688 0.1726531 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1433.8850304377 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70415352 A.U. after 11 cycles Convg = 0.9662D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001308848 RMS 0.000301744 Step number 4 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.14D-01 RLast= 1.47D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00830 0.00905 0.00969 0.01123 Eigenvalues --- 0.01188 0.01382 0.01416 0.01432 0.01619 Eigenvalues --- 0.01677 0.01735 0.01835 0.01946 0.02008 Eigenvalues --- 0.02043 0.02153 0.02234 0.02256 0.02431 Eigenvalues --- 0.02834 0.03004 0.04053 0.05102 0.05468 Eigenvalues --- 0.05546 0.05910 0.06489 0.07253 0.07457 Eigenvalues --- 0.07501 0.07708 0.09563 0.10318 0.10917 Eigenvalues --- 0.13039 0.13343 0.13424 0.15568 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16034 0.16185 0.21770 Eigenvalues --- 0.21987 0.22282 0.23259 0.23994 0.24377 Eigenvalues --- 0.24964 0.24992 0.24996 0.24998 0.24999 Eigenvalues --- 0.25020 0.25167 0.26961 0.28283 0.31099 Eigenvalues --- 0.32319 0.33106 0.33942 0.34248 0.34391 Eigenvalues --- 0.34502 0.34519 0.34542 0.34639 0.34667 Eigenvalues --- 0.34684 0.34703 0.34717 0.34730 0.34764 Eigenvalues --- 0.35015 0.35445 0.37002 0.40943 0.41425 Eigenvalues --- 0.42136 0.43177 0.44062 0.45200 0.50381 Eigenvalues --- 0.50733 0.51323 0.51645 0.53118 0.53836 Eigenvalues --- 0.54507 0.61111 0.62937 0.642571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.98880 0.07261 -0.07177 0.01036 Cosine: 0.942 > 0.500 Length: 0.997 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02260821 RMS(Int)= 0.00019606 Iteration 2 RMS(Cart)= 0.00025187 RMS(Int)= 0.00003148 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003148 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30030 0.00065 0.00041 0.00320 0.00359 3.30389 R2 3.19558 0.00055 -0.00137 0.00184 0.00047 3.19604 R3 2.66708 -0.00109 -0.00063 -0.00509 -0.00572 2.66136 R4 1.83232 0.00008 -0.00027 0.00029 0.00002 1.83233 R5 2.56922 -0.00110 0.00090 -0.00119 -0.00029 2.56893 R6 1.91042 -0.00008 0.00074 0.00242 0.00316 1.91357 R7 1.90263 -0.00044 0.00067 0.00123 0.00190 1.90453 R8 2.79790 0.00131 0.00149 0.00735 0.00885 2.80674 R9 2.64491 0.00049 0.00070 0.00404 0.00475 2.64967 R10 2.51129 0.00008 -0.00055 0.00016 -0.00037 2.51092 R11 2.52271 0.00066 -0.00067 0.00192 0.00125 2.52396 R12 2.53479 0.00054 -0.00025 0.00172 0.00146 2.53626 R13 2.54790 -0.00016 0.00007 0.00014 0.00022 2.54811 R14 2.51640 0.00050 -0.00004 0.00192 0.00188 2.51829 R15 2.90841 0.00010 -0.00024 0.00279 0.00256 2.91097 R16 2.08243 0.00000 0.00026 0.00033 0.00059 2.08302 R17 2.08207 0.00016 0.00029 0.00055 0.00084 2.08291 R18 2.83851 -0.00062 0.00047 -0.00099 -0.00052 2.83799 R19 2.06911 0.00004 0.00007 -0.00027 -0.00020 2.06890 R20 2.06968 -0.00018 0.00008 -0.00054 -0.00046 2.06922 R21 2.85837 -0.00095 0.00070 -0.00486 -0.00417 2.85421 R22 2.07309 -0.00012 -0.00000 -0.00068 -0.00068 2.07241 R23 2.07175 -0.00015 0.00004 -0.00094 -0.00090 2.07085 R24 2.83813 -0.00030 0.00166 -0.00005 0.00161 2.83974 R25 2.07089 -0.00004 0.00015 -0.00002 0.00014 2.07103 R26 2.07013 -0.00010 0.00014 -0.00020 -0.00006 2.07007 R27 2.06138 -0.00011 -0.00001 -0.00067 -0.00068 2.06070 R28 2.83045 -0.00017 0.00041 0.00006 0.00047 2.83091 R29 2.06968 -0.00018 0.00011 -0.00104 -0.00092 2.06876 R30 2.07231 -0.00008 0.00015 -0.00057 -0.00041 2.07190 R31 2.06148 -0.00001 0.00008 0.00038 0.00046 2.06194 R32 2.68290 0.00021 -0.00013 0.00146 0.00133 2.68422 R33 2.59156 0.00013 -0.00091 0.00039 -0.00052 2.59103 R34 2.62979 0.00028 -0.00097 0.00077 -0.00020 2.62958 R35 2.04539 -0.00043 0.00100 0.00055 0.00155 2.04694 R36 2.06209 -0.00042 0.00154 0.00114 0.00269 2.06478 A1 1.59299 -0.00047 0.00036 -0.00063 -0.00044 1.59255 A2 1.90481 -0.00025 0.00215 -0.00059 0.00156 1.90637 A3 2.04938 -0.00008 -0.00152 -0.00159 -0.00320 2.04618 A4 2.16740 0.00006 0.00205 0.00086 0.00282 2.17021 A5 2.06325 0.00000 -0.00058 -0.00063 -0.00131 2.06194 A6 2.16048 -0.00006 -0.00093 0.00056 -0.00035 2.16013 A7 2.12451 0.00019 0.00083 0.00011 0.00096 2.12547 A8 1.99679 -0.00012 0.00016 -0.00035 -0.00026 1.99653 A9 2.06414 0.00021 -0.00126 0.00060 -0.00066 2.06348 A10 2.02017 0.00049 -0.00213 0.00232 0.00020 2.02037 A11 1.83653 0.00016 -0.00245 0.00278 0.00034 1.83687 A12 1.95985 -0.00002 0.00208 -0.00083 0.00124 1.96108 A13 1.95848 0.00007 0.00234 -0.00041 0.00190 1.96038 A14 1.91494 -0.00017 -0.00070 0.00063 -0.00006 1.91488 A15 1.91811 -0.00010 -0.00075 -0.00098 -0.00172 1.91640 A16 1.87599 0.00005 -0.00057 -0.00113 -0.00174 1.87425 A17 1.98167 -0.00030 0.00049 0.00104 0.00153 1.98320 A18 1.88602 0.00012 0.00011 -0.00159 -0.00149 1.88453 A19 1.89748 -0.00015 -0.00088 -0.00153 -0.00241 1.89507 A20 1.92691 0.00008 0.00012 0.00045 0.00057 1.92748 A21 1.91240 0.00027 -0.00051 0.00093 0.00042 1.91282 A22 1.85477 -0.00002 0.00068 0.00063 0.00131 1.85608 A23 1.97348 0.00005 -0.00071 -0.00001 -0.00071 1.97277 A24 1.85910 -0.00009 -0.00268 0.00020 -0.00247 1.85663 A25 1.85716 -0.00005 -0.00197 -0.00042 -0.00239 1.85477 A26 1.95428 0.00011 0.00268 0.00014 0.00278 1.95705 A27 1.95231 -0.00011 0.00104 -0.00183 -0.00085 1.95146 A28 1.85999 0.00009 0.00158 0.00211 0.00358 1.86356 A29 1.92080 -0.00005 0.00028 -0.00066 -0.00038 1.92042 A30 1.92117 -0.00028 0.00021 -0.00225 -0.00204 1.91913 A31 1.93317 -0.00007 -0.00026 -0.00102 -0.00128 1.93190 A32 1.86322 0.00015 -0.00132 0.00041 -0.00091 1.86231 A33 1.91036 0.00010 0.00044 0.00183 0.00227 1.91263 A34 1.91381 0.00015 0.00061 0.00177 0.00239 1.91620 A35 1.94358 -0.00009 0.00086 -0.00097 -0.00012 1.94346 A36 1.94678 -0.00041 0.00111 -0.00359 -0.00249 1.94429 A37 1.91831 0.00038 -0.00275 0.00358 0.00084 1.91914 A38 1.88833 0.00026 -0.00021 0.00253 0.00231 1.89064 A39 1.88673 -0.00012 0.00080 -0.00087 -0.00006 1.88667 A40 1.87784 -0.00001 0.00022 -0.00062 -0.00041 1.87744 A41 2.18947 -0.00048 0.00203 -0.00176 0.00027 2.18974 A42 2.05298 0.00038 -0.00167 0.00156 -0.00012 2.05286 A43 2.04073 0.00010 -0.00036 0.00021 -0.00017 2.04056 A44 2.02401 -0.00028 0.00007 -0.00226 -0.00218 2.02182 A45 2.14738 0.00034 -0.00059 0.00245 0.00188 2.14926 A46 2.11178 -0.00005 0.00048 -0.00021 0.00026 2.11205 A47 2.10911 -0.00054 -0.00010 -0.00243 -0.00252 2.10659 A48 1.92375 0.00041 -0.00028 0.00090 0.00046 1.92420 A49 2.25017 0.00013 0.00044 0.00126 0.00172 2.25188 A50 2.10679 0.00008 -0.00142 0.00136 -0.00003 2.10676 A51 1.95042 -0.00021 -0.00016 -0.00053 -0.00079 1.94963 A52 2.22590 0.00013 0.00155 -0.00087 0.00071 2.22662 A53 2.10305 -0.00032 -0.00047 -0.00263 -0.00310 2.09995 A54 2.17073 0.00030 0.00089 0.00218 0.00308 2.17381 A55 2.00902 0.00001 -0.00044 0.00056 0.00010 2.00912 A56 1.96065 0.00041 -0.00009 0.00129 0.00104 1.96169 A57 2.17765 -0.00018 0.00143 0.00088 0.00225 2.17990 A58 2.14487 -0.00023 -0.00132 -0.00203 -0.00340 2.14147 A59 2.17176 -0.00018 0.00134 -0.00154 -0.00021 2.17155 A60 2.01231 -0.00006 0.00014 -0.00039 -0.00025 2.01206 A61 2.09912 0.00024 -0.00147 0.00193 0.00045 2.09957 D1 -3.10875 -0.00047 -0.00312 -0.01521 -0.01836 -3.12711 D2 0.01514 -0.00068 -0.00157 -0.03035 -0.03194 -0.01680 D3 -0.01697 0.00061 0.00042 0.03021 0.03064 0.01366 D4 3.13066 0.00021 0.00299 0.00496 0.00795 3.13861 D5 3.12618 -0.00009 -0.00097 -0.00379 -0.00476 3.12142 D6 1.04389 0.00002 0.00022 -0.00583 -0.00557 1.03832 D7 -1.07162 -0.00008 -0.00208 -0.00346 -0.00559 -1.07721 D8 0.00330 -0.00083 -0.00584 -0.03606 -0.04189 -0.03859 D9 -3.13378 -0.00043 -0.00306 -0.03240 -0.03547 3.11394 D10 -3.05117 -0.00055 -0.00382 -0.01723 -0.02105 -3.07222 D11 0.09494 -0.00015 -0.00104 -0.01358 -0.01463 0.08031 D12 1.41890 -0.00008 -0.00062 -0.00092 -0.00154 1.41736 D13 -2.71051 0.00003 0.00037 -0.00061 -0.00025 -2.71075 D14 -0.73102 0.00007 -0.00005 0.00168 0.00163 -0.72939 D15 -1.66247 -0.00016 -0.00179 -0.00771 -0.00950 -1.67197 D16 0.49130 -0.00005 -0.00080 -0.00740 -0.00820 0.48310 D17 2.47079 -0.00002 -0.00122 -0.00511 -0.00632 2.46447 D18 0.06582 -0.00006 0.00030 -0.00425 -0.00398 0.06184 D19 -3.08813 -0.00023 -0.00322 -0.00750 -0.01070 -3.09883 D20 -3.13202 0.00003 0.00143 0.00210 0.00348 -3.12854 D21 -0.00278 -0.00014 -0.00208 -0.00114 -0.00324 -0.00601 D22 3.10129 -0.00031 0.00187 -0.01643 -0.01456 3.08673 D23 -0.04621 0.00008 -0.00073 0.00829 0.00757 -0.03864 D24 0.01465 -0.00039 0.00085 -0.02265 -0.02182 -0.00716 D25 -3.13284 0.00000 -0.00175 0.00206 0.00031 -3.13253 D26 -0.00362 0.00002 -0.00043 0.00185 0.00142 -0.00219 D27 3.13511 0.00025 -0.00012 0.01085 0.01073 -3.13735 D28 -3.13087 0.00030 0.00322 0.00536 0.00858 -3.12229 D29 0.00631 -0.00009 0.00050 0.00180 0.00231 0.00861 D30 0.00273 0.00005 0.00063 -0.00339 -0.00276 -0.00004 D31 -3.13602 -0.00017 0.00032 -0.01233 -0.01201 3.13516 D32 -0.00484 -0.00006 -0.00096 0.00134 0.00037 -0.00447 D33 3.13799 -0.00000 -0.00011 0.00218 0.00206 3.14005 D34 3.12948 0.00006 0.00462 -0.00580 -0.00118 3.12830 D35 -1.01001 0.00006 0.00517 -0.00569 -0.00052 -1.01053 D36 0.99603 0.00002 0.00557 -0.00657 -0.00100 0.99503 D37 -1.04174 0.00004 0.00529 -0.00483 0.00046 -1.04128 D38 1.10196 0.00004 0.00584 -0.00472 0.00112 1.10308 D39 3.10800 0.00000 0.00624 -0.00560 0.00064 3.10864 D40 1.01744 -0.00006 0.00370 -0.00642 -0.00272 1.01472 D41 -3.12205 -0.00006 0.00425 -0.00630 -0.00206 -3.12411 D42 -1.11600 -0.00010 0.00465 -0.00719 -0.00254 -1.11855 D43 1.63218 -0.00026 0.00005 -0.03526 -0.03520 1.59699 D44 -1.48806 -0.00000 -0.00179 -0.01697 -0.01876 -1.50683 D45 -0.48883 -0.00027 -0.00051 -0.03426 -0.03476 -0.52359 D46 2.67410 -0.00002 -0.00235 -0.01597 -0.01833 2.65578 D47 -2.52584 -0.00045 -0.00111 -0.03584 -0.03694 -2.56278 D48 0.63709 -0.00020 -0.00294 -0.01756 -0.02051 0.61659 D49 -3.04541 0.00013 -0.00170 0.01574 0.01403 -3.03138 D50 0.12765 0.00010 -0.00080 0.01108 0.01027 0.13792 D51 1.13747 0.00012 0.00031 0.01538 0.01574 1.15321 D52 -1.97265 0.00009 0.00121 0.01072 0.01198 -1.96067 D53 -0.94907 0.00001 -0.00400 0.01386 0.00981 -0.93926 D54 2.22399 -0.00002 -0.00311 0.00920 0.00605 2.23005 D55 2.08906 -0.00007 0.00053 -0.00219 -0.00167 2.08740 D56 -1.05515 0.00014 0.00081 0.00603 0.00683 -1.04831 D57 -2.14518 -0.00008 -0.00078 -0.00344 -0.00422 -2.14940 D58 0.99380 0.00013 -0.00051 0.00478 0.00428 0.99807 D59 -0.02577 -0.00012 -0.00004 -0.00339 -0.00343 -0.02920 D60 3.11321 0.00009 0.00024 0.00483 0.00507 3.11828 D61 -1.00219 -0.00002 -0.00239 0.00819 0.00580 -0.99639 D62 2.15388 0.00018 0.00170 0.01199 0.01368 2.16756 D63 1.10939 -0.00003 -0.00133 0.00826 0.00694 1.11634 D64 -2.01773 0.00017 0.00276 0.01206 0.01483 -2.00290 D65 -3.09252 -0.00005 -0.00215 0.00755 0.00540 -3.08712 D66 0.06354 0.00014 0.00194 0.01134 0.01329 0.07683 D67 0.01598 -0.00037 -0.00290 -0.01160 -0.01451 0.00147 D68 3.12889 -0.00034 -0.00370 -0.00731 -0.01103 3.11786 D69 -3.12088 0.00005 0.00001 -0.00776 -0.00775 -3.12863 D70 -0.00797 0.00008 -0.00080 -0.00348 -0.00427 -0.01224 D71 -0.00985 0.00058 0.00230 0.02333 0.02563 0.01579 D72 3.11835 0.00040 -0.00146 0.01983 0.01834 3.13669 D73 3.11221 0.00034 0.00399 0.00657 0.01054 3.12276 D74 -0.04277 0.00016 0.00022 0.00307 0.00325 -0.03953 D75 3.11904 0.00002 0.00021 0.00625 0.00646 3.12550 D76 -0.02384 -0.00004 -0.00068 0.00537 0.00469 -0.01915 D77 0.00739 -0.00001 0.00107 0.00187 0.00293 0.01032 D78 -3.13549 -0.00007 0.00018 0.00099 0.00116 -3.13433 Item Value Threshold Converged? Maximum Force 0.001309 0.002500 YES RMS Force 0.000302 0.001667 YES Maximum Displacement 0.081455 0.010000 NO RMS Displacement 0.022611 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.823655 0.000000 3 N 6.835205 9.560035 0.000000 4 N 2.517611 5.860355 4.394783 0.000000 5 N 7.042526 9.251619 2.289084 4.900906 0.000000 6 N 5.719852 7.559607 4.110962 4.223405 2.385754 7 C 3.665200 1.408333 8.302060 4.571268 7.964853 8 C 2.827195 2.344604 7.790533 3.759842 7.877251 9 C 3.946382 7.115933 2.930801 1.485263 3.779453 10 C 8.139440 9.682395 4.716130 6.470013 2.429626 11 C 4.042985 4.866675 5.016991 2.521006 5.398505 12 C 6.823096 8.719665 3.513856 5.009045 1.335621 13 C 6.134073 8.684314 1.359418 3.819841 1.342129 14 C 1.748344 3.713700 6.508628 2.295206 6.712623 15 C 2.568263 4.640411 5.220075 1.402143 5.565197 16 C 4.733928 7.431345 2.444810 2.498513 2.404852 17 C 1.691274 6.038166 5.282321 1.328721 5.685351 18 C 4.559868 6.859000 3.651932 2.894224 2.704764 19 H 5.500407 0.969629 10.045743 6.511707 9.532824 20 H 7.836342 10.441046 1.012619 5.401281 2.427793 21 H 6.575805 9.461614 1.007835 4.119975 3.236085 22 H 3.400009 2.092764 8.494385 4.678354 8.002307 23 H 4.099461 2.092236 7.688354 4.409662 7.204063 24 H 2.889802 2.546190 8.625312 4.400654 8.794554 25 H 3.680632 2.548267 7.850169 4.122408 8.095274 26 H 4.201088 7.933046 3.020190 2.080197 4.169510 27 H 4.544768 7.251463 2.858820 2.078197 4.113825 28 H 8.368449 9.337836 5.383438 6.793642 3.146595 29 H 8.258255 9.980312 5.400604 6.827665 3.165845 30 H 8.962145 10.605166 4.647127 7.115588 2.512720 31 H 4.625756 5.379677 4.434677 2.825468 4.514044 32 H 4.606488 5.683106 4.827412 2.872040 5.645010 33 H 4.400230 4.081457 6.040411 3.415322 6.271818 34 H 2.475884 7.054069 5.219336 2.119854 5.682362 35 H 3.681535 5.974957 4.582306 2.545151 3.796430 6 7 8 9 10 6 N 0.000000 7 C 6.251967 0.000000 8 C 6.483973 1.540417 0.000000 9 C 3.807742 5.827299 5.109321 0.000000 10 C 2.431229 8.460347 8.797052 5.718632 0.000000 11 C 4.822586 3.870362 3.230636 2.994154 6.801219 12 C 1.348402 7.437044 7.585428 4.215923 1.502727 13 C 2.754038 7.385320 7.066433 2.542610 3.665185 14 C 5.467308 2.546126 1.501799 3.710675 7.838716 15 C 4.665431 3.439417 2.593913 2.546957 6.929629 16 C 2.410103 6.096880 5.743561 1.510381 4.208695 17 C 4.762956 4.746944 3.924924 2.459729 7.077055 18 C 1.332619 5.498958 5.474919 2.569329 3.640439 19 H 7.713273 1.955241 3.211890 7.717693 9.725843 20 H 4.623442 9.198140 8.740744 3.942394 4.709772 21 H 4.787506 8.237093 7.549918 2.655680 5.663153 22 H 6.087719 1.102288 2.175661 5.976072 8.333133 23 H 5.520306 1.102229 2.176731 5.470653 7.609862 24 H 7.367924 2.147662 1.094817 5.827989 9.729708 25 H 6.925526 2.155627 1.094982 5.320824 9.139414 26 H 4.421789 6.636970 5.816344 1.096673 6.200544 27 H 4.484483 6.070408 5.244935 1.095844 6.205904 28 H 2.731844 8.206057 8.696055 6.180903 1.095940 29 H 2.710961 8.735020 9.131759 6.182248 1.095434 30 H 3.343754 9.387218 9.642716 6.184938 1.090473 31 H 3.993869 4.320896 4.007543 2.910302 5.810990 32 H 5.498174 4.795857 3.935980 3.047539 7.329046 33 H 5.500725 3.309773 2.809146 4.066053 7.449518 34 H 4.934351 5.752986 4.975950 2.719171 7.111059 35 H 2.052668 4.587609 4.625577 2.815470 4.483197 11 12 13 14 15 11 C 0.000000 12 C 5.488181 0.000000 13 C 4.500581 2.298029 0.000000 14 C 2.574730 6.523073 5.811786 0.000000 15 C 1.498055 5.545671 4.594276 1.371115 0.000000 16 C 3.508801 2.706006 1.420429 4.448230 3.308975 17 C 3.690038 5.670079 4.678340 2.458811 2.295723 18 C 3.783799 2.270653 2.373127 4.316478 3.447052 19 H 5.496426 8.887856 9.088789 4.467774 5.329116 20 H 5.880548 3.760257 2.033094 7.488948 6.187663 21 H 4.788987 4.380858 2.099912 6.252852 4.964035 22 H 4.515585 7.361067 7.487957 2.801553 3.801678 23 H 3.370038 6.647084 6.726913 2.791267 3.252901 24 H 4.208299 8.504921 7.939181 2.145282 3.415842 25 H 2.969488 7.915548 7.244240 2.134821 2.805635 26 H 3.988872 4.724914 2.915081 4.350968 3.364354 27 H 2.665114 4.731216 2.829574 3.984922 2.692580 28 H 6.779792 2.141859 4.294730 7.897650 7.040708 29 H 7.433922 2.140546 4.310614 8.155816 7.370829 30 H 7.407507 2.145978 3.853517 8.640953 7.633945 31 H 1.094740 4.559218 3.781160 3.306624 2.153336 32 H 1.096402 5.976162 4.613662 3.260060 2.155192 33 H 1.091130 6.238280 5.482895 2.708531 2.133223 34 H 4.625307 5.732164 4.696216 3.531029 3.317268 35 H 3.569300 3.246529 3.383914 3.514615 2.929004 16 17 18 19 20 16 C 0.000000 17 C 3.351268 0.000000 18 C 1.391515 3.499685 0.000000 19 H 7.872426 6.687306 7.162387 0.000000 20 H 3.335141 6.280345 4.405854 10.892399 0.000000 21 H 2.729259 5.015004 4.086686 10.030543 1.733142 22 H 6.155802 4.595789 5.399286 2.353600 9.398635 23 H 5.533802 4.832596 4.882636 2.366384 8.529201 24 H 6.580909 4.288526 6.328994 3.442169 9.600299 25 H 6.019734 4.542269 5.911592 3.455944 8.769388 26 H 2.175305 2.549388 3.254115 8.567868 3.992697 27 H 2.170720 3.231867 3.332160 7.900092 3.819818 28 H 4.693087 7.469360 3.977323 9.296025 5.408196 29 H 4.699227 7.246683 3.966226 9.984350 5.438435 30 H 4.708557 7.783188 4.415282 10.678630 4.407216 31 H 2.944059 4.060278 3.129180 5.862814 5.223521 32 H 3.816273 4.082655 4.425690 6.379584 5.660894 33 H 4.501053 4.428491 4.576931 4.704101 6.864712 34 H 3.520723 1.083195 3.755822 7.673563 6.176830 35 H 2.159673 2.924859 1.092634 6.280166 5.407760 21 22 23 24 25 21 H 0.000000 22 H 8.487115 0.000000 23 H 7.712084 1.776528 0.000000 24 H 8.325156 2.499990 3.064253 0.000000 25 H 7.548940 3.069148 2.516309 1.752815 0.000000 26 H 2.602765 6.696496 6.390383 6.399603 6.086919 27 H 2.355237 6.403541 5.671823 6.002316 5.228859 28 H 6.294176 8.123312 7.283486 9.666392 8.995411 29 H 6.326209 8.470635 7.955458 10.000569 9.587658 30 H 5.644844 9.316415 8.518317 10.591986 9.919369 31 H 4.406459 4.867806 3.591217 5.045798 3.854760 32 H 4.419248 5.486691 4.383508 4.794576 3.498634 33 H 5.837353 4.153192 2.796313 3.821887 2.305168 34 H 4.964139 5.495351 5.835887 5.260363 5.614895 35 H 4.869434 4.383593 4.083646 5.423815 5.199233 26 27 28 29 30 26 H 0.000000 27 H 1.759899 0.000000 28 H 6.807221 6.595635 0.000000 29 H 6.564973 6.813533 1.758161 0.000000 30 H 6.589496 6.568668 1.786464 1.788292 0.000000 31 H 3.997140 2.660396 5.746655 6.505278 6.398460 32 H 3.915437 2.356808 7.382313 8.029365 7.810519 33 H 5.049720 3.743064 7.287862 8.082596 8.101486 34 H 2.387340 3.613612 7.642322 7.181710 7.760317 35 H 3.511222 3.640626 4.693409 4.674022 5.358297 31 32 33 34 35 31 H 0.000000 32 H 1.776323 0.000000 33 H 1.769509 1.764907 0.000000 34 H 4.885028 4.924221 5.442385 0.000000 35 H 3.137321 4.375397 4.232714 3.344374 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.569133 -1.221170 -1.534225 2 8 0 4.973301 2.326398 0.679906 3 7 0 -3.675722 -1.713087 1.200702 4 7 0 0.512308 -1.394656 -0.092789 5 7 0 -4.054608 0.345383 0.273851 6 7 0 -2.380789 1.574179 -0.900972 7 6 0 3.776280 1.795703 0.161348 8 6 0 3.819239 0.293478 0.499517 9 6 0 -0.879812 -1.704650 0.321833 10 6 0 -4.612244 2.512113 -0.673462 11 6 0 1.019498 -0.160602 2.046216 12 6 0 -3.628000 1.405942 -0.416877 13 6 0 -3.184238 -0.647563 0.514322 14 6 0 2.605201 -0.461876 0.040220 15 6 0 1.406983 -0.642572 0.681763 16 6 0 -1.841667 -0.570669 0.056928 17 6 0 0.990480 -1.769595 -1.274429 18 6 0 -1.525006 0.583030 -0.653718 19 1 0 5.014659 3.274564 0.481280 20 1 0 -4.640075 -1.663183 1.505546 21 1 0 -3.122834 -2.500875 1.499762 22 1 0 3.696508 1.929055 -0.929932 23 1 0 2.883267 2.255281 0.615470 24 1 0 4.724346 -0.128183 0.050512 25 1 0 3.932455 0.182866 1.582999 26 1 0 -1.164240 -2.620469 -0.210207 27 1 0 -0.833578 -1.958951 1.386759 28 1 0 -4.252849 3.445708 -0.225889 29 1 0 -4.699662 2.692483 -1.750402 30 1 0 -5.589883 2.261396 -0.260551 31 1 0 0.110712 0.448733 2.010519 32 1 0 0.846193 -0.998234 2.732098 33 1 0 1.820310 0.449437 2.467069 34 1 0 0.410773 -2.347963 -1.983471 35 1 0 -0.517239 0.726710 -1.050721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6395625 0.1914064 0.1721107 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.9822360761 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70424090 A.U. after 11 cycles Convg = 0.7584D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001483376 RMS 0.000322441 Step number 5 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.12D-01 RLast= 1.27D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00571 0.00882 0.00965 0.01122 Eigenvalues --- 0.01188 0.01381 0.01429 0.01448 0.01624 Eigenvalues --- 0.01708 0.01771 0.01786 0.02003 0.02033 Eigenvalues --- 0.02097 0.02178 0.02228 0.02324 0.02634 Eigenvalues --- 0.02907 0.03890 0.04052 0.05125 0.05475 Eigenvalues --- 0.05546 0.05911 0.06499 0.07263 0.07481 Eigenvalues --- 0.07512 0.07744 0.09600 0.10278 0.10890 Eigenvalues --- 0.13045 0.13296 0.13437 0.15835 0.15977 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16040 0.16145 0.21796 Eigenvalues --- 0.21996 0.22341 0.23207 0.24051 0.24375 Eigenvalues --- 0.24964 0.24974 0.24990 0.24994 0.24998 Eigenvalues --- 0.25000 0.25203 0.26683 0.28358 0.31138 Eigenvalues --- 0.32237 0.33048 0.33965 0.34279 0.34412 Eigenvalues --- 0.34502 0.34522 0.34538 0.34623 0.34661 Eigenvalues --- 0.34685 0.34695 0.34706 0.34720 0.34769 Eigenvalues --- 0.35027 0.36009 0.38172 0.40899 0.41805 Eigenvalues --- 0.42140 0.43199 0.44079 0.45326 0.50305 Eigenvalues --- 0.51271 0.51381 0.52197 0.53116 0.53855 Eigenvalues --- 0.55124 0.61128 0.63381 0.647311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.73323 0.40617 -0.10466 -0.06318 0.02844 Cosine: 0.947 > 0.500 Length: 0.977 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01764302 RMS(Int)= 0.00016874 Iteration 2 RMS(Cart)= 0.00025246 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30389 0.00006 -0.00036 0.00174 0.00137 3.30527 R2 3.19604 0.00037 -0.00037 0.00138 0.00101 3.19706 R3 2.66136 0.00063 -0.00011 -0.00067 -0.00079 2.66058 R4 1.83233 0.00004 0.00013 -0.00007 0.00007 1.83240 R5 2.56893 -0.00105 -0.00041 -0.00082 -0.00123 2.56770 R6 1.91357 -0.00148 -0.00165 0.00117 -0.00048 1.91309 R7 1.90453 -0.00132 -0.00152 0.00079 -0.00072 1.90381 R8 2.80674 -0.00082 0.00013 0.00126 0.00139 2.80813 R9 2.64967 -0.00121 -0.00048 0.00048 0.00000 2.64967 R10 2.51092 -0.00017 0.00019 -0.00051 -0.00031 2.51061 R11 2.52396 0.00002 0.00004 0.00043 0.00047 2.52443 R12 2.53626 -0.00012 0.00031 0.00002 0.00033 2.53658 R13 2.54811 -0.00040 0.00047 -0.00096 -0.00050 2.54762 R14 2.51829 -0.00053 0.00083 -0.00096 -0.00014 2.51815 R15 2.91097 -0.00030 0.00047 -0.00038 0.00009 2.91105 R16 2.08302 -0.00003 -0.00004 0.00018 0.00014 2.08316 R17 2.08291 0.00001 -0.00017 0.00048 0.00031 2.08322 R18 2.83799 -0.00069 0.00024 -0.00171 -0.00147 2.83652 R19 2.06890 0.00010 -0.00014 0.00028 0.00014 2.06904 R20 2.06922 -0.00009 0.00004 -0.00035 -0.00031 2.06891 R21 2.85421 -0.00006 0.00018 -0.00164 -0.00147 2.85274 R22 2.07241 0.00010 -0.00008 0.00008 -0.00001 2.07240 R23 2.07085 0.00011 -0.00011 0.00004 -0.00007 2.07078 R24 2.83974 -0.00072 0.00076 -0.00173 -0.00097 2.83877 R25 2.07103 -0.00014 0.00002 -0.00025 -0.00023 2.07080 R26 2.07007 -0.00005 0.00006 -0.00018 -0.00012 2.06995 R27 2.06070 0.00008 -0.00001 -0.00005 -0.00006 2.06063 R28 2.83091 -0.00031 0.00017 -0.00065 -0.00047 2.83044 R29 2.06876 0.00006 -0.00005 -0.00011 -0.00017 2.06859 R30 2.07190 0.00010 -0.00010 0.00017 0.00007 2.07197 R31 2.06194 -0.00016 0.00008 -0.00023 -0.00016 2.06178 R32 2.68422 -0.00023 -0.00014 0.00027 0.00014 2.68436 R33 2.59103 -0.00002 0.00031 -0.00052 -0.00021 2.59083 R34 2.62958 0.00019 -0.00011 0.00041 0.00030 2.62988 R35 2.04694 -0.00098 -0.00077 -0.00010 -0.00088 2.04607 R36 2.06478 -0.00138 -0.00054 -0.00062 -0.00116 2.06362 A1 1.59255 -0.00065 -0.00061 -0.00061 -0.00121 1.59134 A2 1.90637 -0.00023 0.00127 -0.00180 -0.00053 1.90584 A3 2.04618 0.00021 -0.00049 0.00038 -0.00016 2.04601 A4 2.17021 -0.00029 0.00082 -0.00112 -0.00035 2.16986 A5 2.06194 0.00008 -0.00019 0.00013 -0.00011 2.06183 A6 2.16013 -0.00015 0.00011 -0.00062 -0.00052 2.15961 A7 2.12547 0.00009 0.00056 -0.00018 0.00037 2.12585 A8 1.99653 0.00006 -0.00070 0.00072 0.00003 1.99656 A9 2.06348 0.00027 -0.00005 0.00052 0.00046 2.06394 A10 2.02037 0.00041 -0.00030 0.00132 0.00099 2.02136 A11 1.83687 0.00027 -0.00037 0.00133 0.00096 1.83783 A12 1.96108 -0.00004 0.00045 -0.00024 0.00023 1.96131 A13 1.96038 -0.00002 -0.00004 0.00134 0.00132 1.96170 A14 1.91488 -0.00026 0.00051 -0.00218 -0.00168 1.91320 A15 1.91640 -0.00007 -0.00017 -0.00061 -0.00079 1.91561 A16 1.87425 0.00011 -0.00040 0.00024 -0.00014 1.87410 A17 1.98320 -0.00029 0.00097 -0.00139 -0.00041 1.98278 A18 1.88453 0.00030 -0.00032 0.00154 0.00122 1.88575 A19 1.89507 0.00000 0.00022 -0.00148 -0.00126 1.89381 A20 1.92748 -0.00003 -0.00023 0.00047 0.00024 1.92773 A21 1.91282 0.00012 -0.00099 0.00123 0.00024 1.91306 A22 1.85608 -0.00009 0.00033 -0.00035 -0.00002 1.85606 A23 1.97277 -0.00015 -0.00014 -0.00051 -0.00065 1.97211 A24 1.85663 -0.00004 -0.00097 -0.00008 -0.00106 1.85557 A25 1.85477 0.00017 -0.00044 0.00029 -0.00016 1.85461 A26 1.95705 0.00018 0.00034 0.00154 0.00188 1.95894 A27 1.95146 -0.00007 0.00050 -0.00114 -0.00064 1.95082 A28 1.86356 -0.00009 0.00067 -0.00009 0.00058 1.86415 A29 1.92042 -0.00019 0.00002 -0.00088 -0.00086 1.91956 A30 1.91913 0.00006 0.00046 -0.00078 -0.00033 1.91881 A31 1.93190 0.00016 0.00001 0.00002 0.00003 1.93193 A32 1.86231 0.00017 -0.00086 0.00169 0.00083 1.86314 A33 1.91263 -0.00004 0.00012 0.00024 0.00036 1.91300 A34 1.91620 -0.00016 0.00022 -0.00023 -0.00001 1.91618 A35 1.94346 -0.00024 0.00033 -0.00160 -0.00127 1.94220 A36 1.94429 0.00011 0.00083 -0.00108 -0.00025 1.94404 A37 1.91914 0.00019 -0.00137 0.00260 0.00122 1.92036 A38 1.89064 0.00003 -0.00018 0.00091 0.00073 1.89137 A39 1.88667 -0.00005 0.00039 -0.00096 -0.00057 1.88610 A40 1.87744 -0.00003 0.00001 0.00016 0.00016 1.87760 A41 2.18974 -0.00041 -0.00002 -0.00083 -0.00087 2.18888 A42 2.05286 0.00029 -0.00025 0.00094 0.00070 2.05357 A43 2.04056 0.00012 0.00028 -0.00012 0.00018 2.04074 A44 2.02182 0.00011 0.00013 -0.00060 -0.00048 2.02134 A45 2.14926 0.00001 -0.00045 0.00112 0.00066 2.14992 A46 2.11205 -0.00012 0.00039 -0.00062 -0.00024 2.11181 A47 2.10659 -0.00024 -0.00025 -0.00090 -0.00115 2.10544 A48 1.92420 0.00033 0.00044 0.00046 0.00091 1.92511 A49 2.25188 -0.00009 -0.00007 0.00055 0.00047 2.25235 A50 2.10676 -0.00015 -0.00034 0.00017 -0.00019 2.10657 A51 1.94963 -0.00001 -0.00001 -0.00040 -0.00040 1.94923 A52 2.22662 0.00016 0.00042 0.00020 0.00061 2.22723 A53 2.09995 0.00021 0.00005 -0.00053 -0.00049 2.09946 A54 2.17381 -0.00016 0.00027 0.00020 0.00046 2.17427 A55 2.00912 -0.00005 -0.00033 0.00039 0.00006 2.00918 A56 1.96169 0.00029 0.00087 -0.00006 0.00080 1.96249 A57 2.17990 -0.00047 0.00017 -0.00095 -0.00080 2.17911 A58 2.14147 0.00019 -0.00099 0.00113 0.00012 2.14159 A59 2.17155 -0.00010 0.00036 -0.00077 -0.00042 2.17113 A60 2.01206 -0.00005 0.00053 -0.00099 -0.00046 2.01161 A61 2.09957 0.00015 -0.00088 0.00175 0.00087 2.10044 D1 -3.12711 0.00042 0.00683 0.00202 0.00887 -3.11824 D2 -0.01680 0.00068 0.01152 0.00518 0.01671 -0.00009 D3 0.01366 -0.00077 -0.01036 -0.00900 -0.01936 -0.00569 D4 3.13861 -0.00012 -0.00344 -0.00024 -0.00368 3.13493 D5 3.12142 -0.00011 0.00058 -0.00425 -0.00368 3.11775 D6 1.03832 0.00006 -0.00002 -0.00231 -0.00236 1.03596 D7 -1.07721 -0.00004 0.00009 -0.00343 -0.00331 -1.08051 D8 -0.03859 -0.00015 0.00369 -0.02140 -0.01772 -0.05631 D9 3.11394 -0.00005 -0.00124 -0.01127 -0.01250 3.10144 D10 -3.07222 -0.00015 0.00376 -0.01472 -0.01097 -3.08320 D11 0.08031 -0.00005 -0.00116 -0.00459 -0.00576 0.07455 D12 1.41736 -0.00015 0.00006 -0.00584 -0.00577 1.41159 D13 -2.71075 -0.00005 -0.00029 -0.00428 -0.00457 -2.71532 D14 -0.72939 -0.00009 -0.00017 -0.00429 -0.00445 -0.73384 D15 -1.67197 -0.00003 0.00104 -0.00406 -0.00303 -1.67500 D16 0.48310 0.00007 0.00069 -0.00251 -0.00183 0.48128 D17 2.46447 0.00003 0.00081 -0.00252 -0.00171 2.46275 D18 0.06184 -0.00008 0.00037 -0.00328 -0.00289 0.05894 D19 -3.09883 -0.00004 0.00323 -0.00487 -0.00162 -3.10045 D20 -3.12854 -0.00019 -0.00048 -0.00496 -0.00544 -3.13398 D21 -0.00601 -0.00015 0.00237 -0.00655 -0.00417 -0.01018 D22 3.08673 0.00056 0.00579 0.00897 0.01477 3.10149 D23 -0.03864 -0.00007 -0.00098 0.00046 -0.00051 -0.03915 D24 -0.00716 0.00068 0.00665 0.01062 0.01729 0.01012 D25 -3.13253 0.00004 -0.00011 0.00211 0.00201 -3.13052 D26 -0.00219 0.00007 0.00044 0.00262 0.00307 0.00088 D27 -3.13735 -0.00010 -0.00347 0.00321 -0.00026 -3.13761 D28 -3.12229 0.00006 -0.00317 0.00763 0.00447 -3.11782 D29 0.00861 -0.00004 0.00164 -0.00226 -0.00061 0.00800 D30 -0.00004 -0.00004 -0.00167 -0.00116 -0.00283 -0.00286 D31 3.13516 0.00012 0.00222 -0.00174 0.00048 3.13564 D32 -0.00447 -0.00000 0.00082 -0.00066 0.00015 -0.00432 D33 3.14005 0.00006 0.00012 0.00259 0.00271 -3.14043 D34 3.12830 0.00003 0.00135 -0.00119 0.00017 3.12847 D35 -1.01053 0.00003 0.00148 -0.00038 0.00109 -1.00944 D36 0.99503 0.00007 0.00181 -0.00075 0.00106 0.99609 D37 -1.04128 -0.00000 0.00196 -0.00186 0.00010 -1.04118 D38 1.10308 -0.00001 0.00209 -0.00106 0.00102 1.10410 D39 3.10864 0.00004 0.00242 -0.00142 0.00099 3.10963 D40 1.01472 -0.00006 0.00168 -0.00323 -0.00154 1.01317 D41 -3.12411 -0.00007 0.00181 -0.00243 -0.00062 -3.12473 D42 -1.11855 -0.00002 0.00214 -0.00280 -0.00065 -1.11920 D43 1.59699 0.00007 0.00582 -0.02087 -0.01506 1.58193 D44 -1.50683 -0.00025 0.00015 -0.02468 -0.02453 -1.53135 D45 -0.52359 -0.00009 0.00573 -0.02225 -0.01653 -0.54012 D46 2.65578 -0.00042 0.00005 -0.02606 -0.02600 2.62978 D47 -2.56278 -0.00004 0.00605 -0.02284 -0.01679 -2.57958 D48 0.61659 -0.00036 0.00038 -0.02665 -0.02626 0.59033 D49 -3.03138 0.00007 -0.00293 0.01506 0.01213 -3.01925 D50 0.13792 0.00006 -0.00208 0.01265 0.01057 0.14849 D51 1.15321 0.00010 -0.00180 0.01441 0.01261 1.16582 D52 -1.96067 0.00009 -0.00095 0.01201 0.01105 -1.94962 D53 -0.93926 0.00013 -0.00325 0.01424 0.01100 -0.92826 D54 2.23005 0.00013 -0.00239 0.01184 0.00945 2.23949 D55 2.08740 0.00001 0.00186 -0.00000 0.00186 2.08926 D56 -1.04831 -0.00014 -0.00171 0.00054 -0.00118 -1.04949 D57 -2.14940 0.00014 0.00110 0.00106 0.00217 -2.14724 D58 0.99807 -0.00001 -0.00248 0.00161 -0.00087 0.99720 D59 -0.02920 0.00009 0.00169 0.00027 0.00195 -0.02725 D60 3.11828 -0.00007 -0.00189 0.00081 -0.00108 3.11719 D61 -0.99639 0.00006 0.00030 0.00710 0.00739 -0.98900 D62 2.16756 0.00001 -0.00306 0.00897 0.00591 2.17347 D63 1.11634 0.00001 0.00088 0.00640 0.00727 1.12361 D64 -2.00290 -0.00004 -0.00248 0.00827 0.00579 -1.99711 D65 -3.08712 0.00016 0.00050 0.00761 0.00811 -3.07901 D66 0.07683 0.00011 -0.00286 0.00948 0.00663 0.08346 D67 0.00147 -0.00011 0.00361 -0.01218 -0.00857 -0.00710 D68 3.11786 -0.00010 0.00284 -0.00999 -0.00715 3.11071 D69 -3.12863 -0.00001 -0.00155 -0.00154 -0.00310 -3.13173 D70 -0.01224 -0.00000 -0.00232 0.00064 -0.00168 -0.01392 D71 0.01579 -0.00043 -0.00991 -0.00037 -0.01027 0.00552 D72 3.13669 -0.00038 -0.00680 -0.00210 -0.00890 3.12779 D73 3.12276 -0.00014 -0.00474 0.00310 -0.00162 3.12114 D74 -0.03953 -0.00009 -0.00163 0.00137 -0.00024 -0.03977 D75 3.12550 0.00004 0.00026 0.00315 0.00341 3.12891 D76 -0.01915 -0.00003 0.00098 -0.00025 0.00073 -0.01842 D77 0.01032 0.00003 0.00106 0.00087 0.00193 0.01226 D78 -3.13433 -0.00004 0.00179 -0.00253 -0.00074 -3.13507 Item Value Threshold Converged? Maximum Force 0.001483 0.002500 YES RMS Force 0.000322 0.001667 YES Maximum Displacement 0.065120 0.010000 NO RMS Displacement 0.017641 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.816430 0.000000 3 N 6.840091 9.561993 0.000000 4 N 2.518611 5.862099 4.394215 0.000000 5 N 7.054657 9.247740 2.288330 4.899812 0.000000 6 N 5.736786 7.559067 4.109929 4.223168 2.385210 7 C 3.655046 1.407916 8.309426 4.574159 7.967964 8 C 2.826259 2.345180 7.783154 3.758846 7.866926 9 C 3.948456 7.121906 2.930297 1.485996 3.778611 10 C 8.156697 9.674580 4.715630 6.469006 2.429901 11 C 4.044085 4.883000 5.003065 2.520654 5.378035 12 C 6.839089 8.715270 3.513533 5.008710 1.335872 13 C 6.142677 8.683593 1.358768 3.818788 1.342302 14 C 1.749071 3.713046 6.504107 2.294807 6.706793 15 C 2.569604 4.646719 5.213694 1.402145 5.556163 16 C 4.742235 7.434055 2.444743 2.497933 2.404905 17 C 1.691810 6.031216 5.286350 1.328555 5.689611 18 C 4.573648 6.862273 3.651707 2.894381 2.704798 19 H 5.488614 0.969664 10.054995 6.514370 9.535948 20 H 7.841980 10.436039 1.012363 5.399461 2.426831 21 H 6.575853 9.469222 1.007452 4.119341 3.235209 22 H 3.383104 2.092612 8.511205 4.681301 8.023976 23 H 4.086328 2.092904 7.697982 4.412701 7.201090 24 H 2.892837 2.547636 8.615871 4.398145 8.789687 25 H 3.683903 2.548458 7.831093 4.119673 8.065662 26 H 4.199336 7.935489 3.027349 2.080029 4.174566 27 H 4.542988 7.263539 2.852787 2.078683 4.108756 28 H 8.380185 9.324834 5.383927 6.789108 3.146821 29 H 8.281413 9.975935 5.398025 6.828836 3.165123 30 H 8.978724 10.596116 4.646845 7.114643 2.513137 31 H 4.628899 5.401531 4.414025 2.821195 4.486277 32 H 4.603723 5.696908 4.816773 2.874251 5.628460 33 H 4.402912 4.101949 6.023601 3.415457 6.244965 34 H 2.475516 7.044422 5.228055 2.119379 5.692035 35 H 3.697760 5.982283 4.582111 2.547231 3.795817 6 7 8 9 10 6 N 0.000000 7 C 6.256743 0.000000 8 C 6.480084 1.540463 0.000000 9 C 3.807113 5.835776 5.109014 0.000000 10 C 2.430696 8.460393 8.786168 5.717955 0.000000 11 C 4.811514 3.893301 3.231160 2.993447 6.780487 12 C 1.348140 7.439527 7.576777 4.215760 1.502214 13 C 2.753791 7.390420 7.058125 2.541638 3.665587 14 C 5.466241 2.545171 1.501020 3.710900 7.833234 15 C 4.661651 3.449289 2.593394 2.547260 6.920808 16 C 2.409911 6.103863 5.739807 1.509605 4.208768 17 C 4.763728 4.737468 3.923353 2.460492 7.080532 18 C 1.332548 5.506287 5.474090 2.569084 3.640235 19 H 7.716903 1.954550 3.212116 7.727033 9.724122 20 H 4.622034 9.200207 8.727194 3.941267 4.709184 21 H 4.786391 8.248552 7.546582 2.654683 5.662603 22 H 6.114213 1.102360 2.174517 5.986892 8.359225 23 H 5.511007 1.102391 2.176314 5.481343 7.595783 24 H 7.374994 2.148665 1.094888 5.824669 9.730478 25 H 6.901830 2.154615 1.094820 5.316124 9.104215 26 H 4.420693 6.640089 5.815666 1.096669 6.203473 27 H 4.484458 6.085930 5.245545 1.095809 6.202820 28 H 2.731027 8.202115 8.679066 6.178951 1.095820 29 H 2.709840 8.737051 9.126852 6.181479 1.095372 30 H 3.343191 9.386805 9.629900 6.184439 1.090439 31 H 3.978386 4.349545 4.010647 2.903873 5.785199 32 H 5.491158 4.815601 3.933053 3.050967 7.312270 33 H 5.483395 3.337346 2.812078 4.065185 7.419495 34 H 4.936130 5.740345 4.973810 2.719827 7.119208 35 H 2.051817 4.597510 4.631466 2.816259 4.481843 11 12 13 14 15 11 C 0.000000 12 C 5.469935 0.000000 13 C 4.483634 2.298708 0.000000 14 C 2.574793 6.518911 5.806808 0.000000 15 C 1.497805 5.538280 4.586579 1.371006 0.000000 16 C 3.500011 2.706590 1.420503 4.446258 3.305244 17 C 3.689605 5.673801 4.682059 2.458258 2.295607 18 C 3.778770 2.271073 2.373365 4.317208 3.446166 19 H 5.521515 8.889298 9.094628 4.466475 5.338632 20 H 5.857033 3.759575 2.032206 7.480352 6.176217 21 H 4.784042 4.380470 2.098801 6.250461 4.961391 22 H 4.542207 7.385773 7.506425 2.799155 3.813297 23 H 3.404916 6.638245 6.729836 2.789068 3.266040 24 H 4.200933 8.505651 7.932957 2.144825 3.411505 25 H 2.957787 7.885512 7.220926 2.134189 2.799588 26 H 3.989718 4.728078 2.920507 4.350565 3.364751 27 H 2.667960 4.728796 2.823921 3.985238 2.693949 28 H 6.756198 2.140697 4.294841 7.886751 7.027907 29 H 7.417163 2.139813 4.310065 8.155374 7.365831 30 H 7.383966 2.145525 3.854104 8.634295 7.623789 31 H 1.094651 4.534753 3.756687 3.307359 2.152150 32 H 1.096441 5.962204 4.600564 3.258142 2.154823 33 H 1.091046 6.212526 5.462003 2.710315 2.133820 34 H 4.624480 5.739990 4.704643 3.529992 3.316744 35 H 3.573760 3.245965 3.383853 3.520930 2.934745 16 17 18 19 20 16 C 0.000000 17 C 3.352261 0.000000 18 C 1.391672 3.498667 0.000000 19 H 7.879833 6.676302 7.169074 0.000000 20 H 3.334557 6.286273 4.405189 10.895525 0.000000 21 H 2.728720 5.016158 4.086228 10.045214 1.732537 22 H 6.173391 4.581104 5.422165 2.352244 9.413416 23 H 5.537874 4.818899 4.880125 2.367939 8.532493 24 H 6.579564 4.290160 6.335809 3.442782 9.585753 25 H 6.003860 4.544243 5.895514 3.456632 8.740887 26 H 2.175942 2.548919 3.251452 8.571387 4.002972 27 H 2.169554 3.231924 3.334088 7.918440 3.809934 28 H 4.692453 7.467678 3.976569 9.290762 5.406903 29 H 4.698608 7.252695 3.965201 9.983560 5.437568 30 H 4.708832 7.788103 4.415232 10.676609 4.407004 31 H 2.928946 4.055493 3.119956 5.895595 5.192787 32 H 3.811961 4.085156 4.424656 6.403028 5.639644 33 H 4.489667 4.428823 4.567778 4.734180 6.836395 34 H 3.523233 1.082731 3.754014 7.658348 6.190704 35 H 2.159833 2.921350 1.092020 6.288410 5.406938 21 22 23 24 25 21 H 0.000000 22 H 8.502796 0.000000 23 H 7.729580 1.776623 0.000000 24 H 8.315836 2.500116 3.064749 0.000000 25 H 7.539098 3.067585 2.514867 1.752729 0.000000 26 H 2.606035 6.697915 6.395196 6.395699 6.086570 27 H 2.351731 6.420040 5.695686 5.994528 5.225761 28 H 6.295779 8.148154 7.265573 9.661054 8.952045 29 H 6.322409 8.498599 7.939396 10.010205 9.559227 30 H 5.644502 9.341586 8.505911 10.589395 9.881876 31 H 4.396000 4.905025 3.630202 5.044427 3.841758 32 H 4.418267 5.507274 4.418656 4.778573 3.488489 33 H 5.831573 4.183399 2.838014 3.816821 2.292281 34 H 4.967220 5.476117 5.818067 5.262385 5.617335 35 H 4.869256 4.407489 4.080549 5.438846 5.191859 26 27 28 29 30 26 H 0.000000 27 H 1.760248 0.000000 28 H 6.808441 6.592650 0.000000 29 H 6.566393 6.810455 1.758558 0.000000 30 H 6.594424 6.564335 1.786566 1.788205 0.000000 31 H 3.991366 2.659173 5.720513 6.482849 6.369333 32 H 3.921784 2.362953 7.362895 8.016139 7.790683 33 H 5.051010 3.746348 7.253302 8.057608 8.068213 34 H 2.386635 3.613277 7.645094 7.191402 7.771305 35 H 3.506319 3.645720 4.691099 4.672172 5.357167 31 32 33 34 35 31 H 0.000000 32 H 1.776749 0.000000 33 H 1.769006 1.764976 0.000000 34 H 4.878822 4.927439 5.442116 0.000000 35 H 3.139539 4.382182 4.234064 3.336627 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.585339 -1.231630 -1.516479 2 8 0 4.970124 2.333637 0.674335 3 7 0 -3.676628 -1.715628 1.192829 4 7 0 0.512129 -1.394311 -0.095657 5 7 0 -4.052847 0.346770 0.275535 6 7 0 -2.382409 1.572002 -0.906695 7 6 0 3.781130 1.796040 0.145647 8 6 0 3.810225 0.301419 0.517521 9 6 0 -0.882270 -1.708491 0.310703 10 6 0 -4.609307 2.516280 -0.666803 11 6 0 1.000456 -0.157339 2.045637 12 6 0 -3.627051 1.407858 -0.415365 13 6 0 -3.183666 -0.648618 0.511120 14 6 0 2.601793 -0.457461 0.051845 15 6 0 1.399604 -0.640126 0.685115 16 6 0 -1.842934 -0.574079 0.047753 17 6 0 0.997768 -1.764375 -1.275600 18 6 0 -1.527437 0.578915 -0.664860 19 1 0 5.020282 3.276176 0.452181 20 1 0 -4.635707 -1.658537 1.511870 21 1 0 -3.126865 -2.509463 1.480137 22 1 0 3.722642 1.903795 -0.949873 23 1 0 2.880762 2.268530 0.571506 24 1 0 4.721792 -0.135153 0.096534 25 1 0 3.901385 0.215619 1.605160 26 1 0 -1.161624 -2.622174 -0.227653 27 1 0 -0.840820 -1.967707 1.374605 28 1 0 -4.244486 3.448310 -0.220658 29 1 0 -4.701622 2.696546 -1.743288 30 1 0 -5.585484 2.268167 -0.248981 31 1 0 0.086973 0.444214 2.001534 32 1 0 0.829993 -0.994514 2.732850 33 1 0 1.792747 0.461210 2.469964 34 1 0 0.423856 -2.341825 -1.989381 35 1 0 -0.521817 0.721820 -1.065878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6396458 0.1915004 0.1719810 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1433.0086647112 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70430996 A.U. after 10 cycles Convg = 0.9587D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001241039 RMS 0.000232501 Step number 6 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 7.94D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00344 0.00893 0.00964 0.01124 Eigenvalues --- 0.01188 0.01385 0.01435 0.01448 0.01626 Eigenvalues --- 0.01705 0.01771 0.01895 0.02006 0.02034 Eigenvalues --- 0.02159 0.02208 0.02284 0.02497 0.02900 Eigenvalues --- 0.03061 0.04052 0.04611 0.05135 0.05475 Eigenvalues --- 0.05559 0.05965 0.06554 0.07268 0.07472 Eigenvalues --- 0.07515 0.07739 0.09597 0.10298 0.10997 Eigenvalues --- 0.13050 0.13308 0.13457 0.15630 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16037 0.16061 0.16228 0.21636 Eigenvalues --- 0.22131 0.22360 0.23212 0.24151 0.24516 Eigenvalues --- 0.24941 0.24973 0.24995 0.24997 0.25000 Eigenvalues --- 0.25125 0.25360 0.26578 0.28440 0.31310 Eigenvalues --- 0.32090 0.33397 0.33942 0.34291 0.34466 Eigenvalues --- 0.34496 0.34513 0.34547 0.34581 0.34667 Eigenvalues --- 0.34679 0.34688 0.34705 0.34720 0.34788 Eigenvalues --- 0.35027 0.35683 0.39181 0.40884 0.42010 Eigenvalues --- 0.42333 0.43439 0.44119 0.44290 0.50247 Eigenvalues --- 0.51226 0.51365 0.52379 0.53085 0.53827 Eigenvalues --- 0.56286 0.61190 0.62156 0.638481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.17961 -0.10675 -0.06303 -0.01610 -0.00559 DIIS coeff's: 0.01187 Cosine: 0.935 > 0.500 Length: 1.051 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02125205 RMS(Int)= 0.00021912 Iteration 2 RMS(Cart)= 0.00030826 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000874 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30527 -0.00015 0.00035 0.00066 0.00101 3.30628 R2 3.19706 0.00010 0.00079 0.00019 0.00099 3.19804 R3 2.66058 0.00079 -0.00056 0.00098 0.00042 2.66099 R4 1.83240 0.00001 0.00021 -0.00012 0.00009 1.83249 R5 2.56770 -0.00043 -0.00111 -0.00025 -0.00135 2.56635 R6 1.91309 -0.00124 -0.00122 -0.00040 -0.00162 1.91147 R7 1.90381 -0.00095 -0.00130 -0.00021 -0.00151 1.90230 R8 2.80813 -0.00104 0.00055 -0.00079 -0.00024 2.80789 R9 2.64967 -0.00101 -0.00026 -0.00066 -0.00092 2.64875 R10 2.51061 -0.00022 0.00027 -0.00093 -0.00066 2.50995 R11 2.52443 -0.00023 0.00061 -0.00055 0.00006 2.52449 R12 2.53658 -0.00023 0.00054 -0.00050 0.00004 2.53662 R13 2.54762 -0.00018 0.00008 -0.00059 -0.00051 2.54711 R14 2.51815 -0.00052 0.00063 -0.00130 -0.00066 2.51749 R15 2.91105 -0.00025 0.00046 -0.00060 -0.00014 2.91091 R16 2.08316 -0.00002 -0.00008 0.00025 0.00017 2.08333 R17 2.08322 -0.00010 -0.00004 -0.00000 -0.00004 2.08318 R18 2.83652 -0.00032 -0.00065 -0.00096 -0.00162 2.83490 R19 2.06904 0.00009 -0.00005 0.00031 0.00026 2.06929 R20 2.06891 0.00000 -0.00016 -0.00003 -0.00020 2.06871 R21 2.85274 0.00036 -0.00103 0.00059 -0.00044 2.85230 R22 2.07240 0.00011 -0.00012 0.00033 0.00021 2.07261 R23 2.07078 0.00012 -0.00018 0.00032 0.00014 2.07092 R24 2.83877 -0.00043 -0.00051 -0.00092 -0.00143 2.83734 R25 2.07080 -0.00006 -0.00011 -0.00016 -0.00026 2.07053 R26 2.06995 -0.00002 -0.00009 -0.00002 -0.00012 2.06984 R27 2.06063 0.00010 -0.00009 0.00023 0.00014 2.06077 R28 2.83044 -0.00015 -0.00023 -0.00031 -0.00054 2.82990 R29 2.06859 0.00010 -0.00021 0.00023 0.00002 2.06861 R30 2.07197 0.00009 -0.00014 0.00033 0.00019 2.07217 R31 2.06178 -0.00012 -0.00001 -0.00031 -0.00032 2.06146 R32 2.68436 -0.00019 0.00012 -0.00012 -0.00000 2.68436 R33 2.59083 0.00001 0.00051 -0.00067 -0.00015 2.59067 R34 2.62988 0.00010 0.00046 -0.00005 0.00042 2.63030 R35 2.04607 -0.00064 -0.00109 -0.00042 -0.00150 2.04456 R36 2.06362 -0.00099 -0.00119 -0.00104 -0.00223 2.06139 A1 1.59134 -0.00029 -0.00102 0.00001 -0.00102 1.59032 A2 1.90584 -0.00012 -0.00045 -0.00012 -0.00057 1.90527 A3 2.04601 0.00021 0.00004 0.00074 0.00078 2.04679 A4 2.16986 -0.00026 -0.00030 -0.00089 -0.00120 2.16867 A5 2.06183 0.00006 0.00001 0.00011 0.00011 2.06194 A6 2.15961 -0.00002 0.00026 -0.00038 -0.00012 2.15949 A7 2.12585 -0.00007 0.00022 -0.00024 -0.00002 2.12583 A8 1.99656 0.00009 -0.00048 0.00078 0.00029 1.99685 A9 2.06394 0.00016 0.00067 -0.00006 0.00061 2.06454 A10 2.02136 0.00020 0.00113 0.00006 0.00118 2.02253 A11 1.83783 0.00014 0.00102 0.00031 0.00132 1.83916 A12 1.96131 -0.00007 -0.00045 0.00030 -0.00013 1.96118 A13 1.96170 -0.00007 -0.00028 0.00041 0.00015 1.96185 A14 1.91320 -0.00003 -0.00011 -0.00049 -0.00062 1.91258 A15 1.91561 -0.00004 -0.00012 -0.00097 -0.00110 1.91451 A16 1.87410 0.00007 -0.00011 0.00038 0.00030 1.87440 A17 1.98278 -0.00033 0.00001 -0.00107 -0.00106 1.98172 A18 1.88575 0.00020 0.00008 0.00147 0.00155 1.88730 A19 1.89381 0.00010 -0.00020 -0.00035 -0.00056 1.89326 A20 1.92773 0.00005 0.00005 0.00034 0.00039 1.92811 A21 1.91306 0.00010 0.00005 0.00015 0.00021 1.91326 A22 1.85606 -0.00010 0.00000 -0.00050 -0.00050 1.85556 A23 1.97211 0.00015 0.00005 0.00050 0.00054 1.97266 A24 1.85557 -0.00007 0.00016 -0.00145 -0.00129 1.85427 A25 1.85461 0.00001 0.00017 -0.00036 -0.00019 1.85441 A26 1.95894 0.00003 -0.00010 0.00193 0.00186 1.96079 A27 1.95082 -0.00006 -0.00049 -0.00026 -0.00072 1.95010 A28 1.86415 -0.00007 0.00017 -0.00059 -0.00036 1.86378 A29 1.91956 -0.00003 -0.00028 -0.00034 -0.00062 1.91894 A30 1.91881 0.00008 -0.00028 0.00047 0.00019 1.91900 A31 1.93193 0.00016 0.00000 0.00051 0.00051 1.93244 A32 1.86314 0.00006 0.00031 0.00075 0.00105 1.86420 A33 1.91300 -0.00011 0.00018 -0.00050 -0.00032 1.91268 A34 1.91618 -0.00017 0.00009 -0.00089 -0.00081 1.91538 A35 1.94220 -0.00000 -0.00045 -0.00036 -0.00080 1.94139 A36 1.94404 0.00007 -0.00054 0.00054 0.00000 1.94404 A37 1.92036 0.00004 0.00093 0.00019 0.00112 1.92148 A38 1.89137 -0.00007 0.00045 -0.00028 0.00018 1.89154 A39 1.88610 -0.00004 -0.00029 -0.00037 -0.00066 1.88544 A40 1.87760 -0.00001 -0.00009 0.00026 0.00017 1.87777 A41 2.18888 -0.00020 -0.00123 0.00017 -0.00108 2.18780 A42 2.05357 0.00011 0.00086 -0.00014 0.00073 2.05429 A43 2.04074 0.00009 0.00037 -0.00002 0.00035 2.04109 A44 2.02134 0.00017 -0.00032 0.00032 -0.00001 2.02133 A45 2.14992 -0.00012 0.00036 -0.00008 0.00027 2.15019 A46 2.11181 -0.00004 -0.00005 -0.00017 -0.00021 2.11160 A47 2.10544 -0.00005 -0.00076 -0.00032 -0.00108 2.10435 A48 1.92511 0.00005 0.00078 -0.00033 0.00043 1.92555 A49 2.25235 0.00000 -0.00001 0.00068 0.00068 2.25303 A50 2.10657 -0.00018 0.00034 -0.00089 -0.00055 2.10602 A51 1.94923 0.00008 -0.00019 0.00006 -0.00013 1.94909 A52 2.22723 0.00010 -0.00015 0.00083 0.00069 2.22792 A53 2.09946 0.00036 -0.00018 0.00075 0.00057 2.10003 A54 2.17427 -0.00028 0.00019 -0.00064 -0.00046 2.17382 A55 2.00918 -0.00008 0.00001 -0.00013 -0.00011 2.00908 A56 1.96249 0.00007 0.00093 -0.00049 0.00044 1.96293 A57 2.17911 -0.00032 -0.00064 -0.00100 -0.00165 2.17746 A58 2.14159 0.00025 -0.00028 0.00149 0.00121 2.14280 A59 2.17113 -0.00004 -0.00053 0.00007 -0.00047 2.17066 A60 2.01161 0.00002 0.00004 -0.00027 -0.00022 2.01138 A61 2.10044 0.00002 0.00049 0.00020 0.00069 2.10113 D1 -3.11824 -0.00008 0.00084 -0.00236 -0.00152 -3.11976 D2 -0.00009 -0.00009 0.00109 -0.00136 -0.00026 -0.00035 D3 -0.00569 0.00012 -0.00144 0.00254 0.00109 -0.00461 D4 3.13493 0.00005 -0.00061 0.00161 0.00099 3.13592 D5 3.11775 -0.00000 -0.00091 -0.00222 -0.00313 3.11462 D6 1.03596 -0.00002 -0.00113 -0.00198 -0.00314 1.03282 D7 -1.08051 -0.00001 -0.00060 -0.00299 -0.00355 -1.08406 D8 -0.05631 0.00016 -0.00574 -0.00364 -0.00937 -0.06568 D9 3.10144 0.00006 -0.00496 -0.00840 -0.01336 3.08808 D10 -3.08320 0.00003 -0.00300 -0.00325 -0.00625 -3.08945 D11 0.07455 -0.00007 -0.00222 -0.00801 -0.01023 0.06432 D12 1.41159 -0.00000 -0.00105 -0.00127 -0.00232 1.40927 D13 -2.71532 0.00008 -0.00102 0.00046 -0.00054 -2.71587 D14 -0.73384 -0.00003 -0.00061 -0.00101 -0.00162 -0.73546 D15 -1.67500 -0.00006 -0.00101 -0.00512 -0.00614 -1.68114 D16 0.48128 0.00003 -0.00097 -0.00339 -0.00436 0.47691 D17 2.46275 -0.00008 -0.00057 -0.00486 -0.00544 2.45732 D18 0.05894 0.00001 -0.00090 -0.00153 -0.00241 0.05653 D19 -3.10045 0.00000 -0.00056 -0.00155 -0.00212 -3.10256 D20 -3.13398 0.00006 -0.00091 0.00204 0.00115 -3.13283 D21 -0.01018 0.00005 -0.00058 0.00202 0.00144 -0.00874 D22 3.10149 -0.00007 0.00143 0.00040 0.00183 3.10333 D23 -0.03915 0.00000 0.00064 0.00129 0.00193 -0.03723 D24 0.01012 -0.00012 0.00144 -0.00309 -0.00165 0.00848 D25 -3.13052 -0.00005 0.00065 -0.00219 -0.00155 -3.13207 D26 0.00088 -0.00000 0.00078 0.00178 0.00255 0.00343 D27 -3.13761 -0.00007 0.00072 -0.00396 -0.00324 -3.14085 D28 -3.11782 -0.00005 0.00087 -0.00186 -0.00099 -3.11881 D29 0.00800 0.00004 0.00012 0.00279 0.00290 0.01090 D30 -0.00286 -0.00003 -0.00095 -0.00404 -0.00499 -0.00786 D31 3.13564 0.00004 -0.00090 0.00166 0.00076 3.13640 D32 -0.00432 0.00002 0.00025 0.00180 0.00206 -0.00226 D33 -3.14043 0.00001 0.00069 0.00172 0.00242 -3.13801 D34 3.12847 -0.00001 -0.00063 -0.00349 -0.00412 3.12434 D35 -1.00944 -0.00002 -0.00050 -0.00271 -0.00321 -1.01264 D36 0.99609 0.00001 -0.00055 -0.00271 -0.00327 0.99282 D37 -1.04118 -0.00003 -0.00061 -0.00322 -0.00383 -1.04502 D38 1.10410 -0.00004 -0.00047 -0.00244 -0.00292 1.10118 D39 3.10963 -0.00001 -0.00053 -0.00245 -0.00298 3.10665 D40 1.01317 0.00001 -0.00086 -0.00363 -0.00448 1.00869 D41 -3.12473 0.00000 -0.00073 -0.00285 -0.00357 -3.12830 D42 -1.11920 0.00004 -0.00078 -0.00286 -0.00363 -1.12283 D43 1.58193 -0.00013 -0.00550 -0.02513 -0.03063 1.55130 D44 -1.53135 -0.00012 -0.00583 -0.02632 -0.03214 -1.56349 D45 -0.54012 -0.00020 -0.00565 -0.02653 -0.03219 -0.57231 D46 2.62978 -0.00019 -0.00598 -0.02771 -0.03369 2.59609 D47 -2.57958 -0.00016 -0.00572 -0.02621 -0.03193 -2.61151 D48 0.59033 -0.00015 -0.00605 -0.02739 -0.03343 0.55689 D49 -3.01925 0.00008 0.00350 0.01745 0.02096 -2.99830 D50 0.14849 0.00010 0.00281 0.01795 0.02076 0.16926 D51 1.16582 0.00004 0.00335 0.01757 0.02089 1.18671 D52 -1.94962 0.00006 0.00265 0.01807 0.02070 -1.92892 D53 -0.92826 0.00016 0.00340 0.01715 0.02057 -0.90769 D54 2.23949 0.00017 0.00270 0.01765 0.02038 2.25987 D55 2.08926 -0.00002 0.00019 0.00269 0.00288 2.09214 D56 -1.04949 -0.00008 0.00014 -0.00256 -0.00241 -1.05191 D57 -2.14724 0.00009 0.00023 0.00368 0.00391 -2.14333 D58 0.99720 0.00002 0.00018 -0.00156 -0.00139 0.99581 D59 -0.02725 0.00004 0.00015 0.00321 0.00336 -0.02389 D60 3.11719 -0.00003 0.00010 -0.00204 -0.00194 3.11526 D61 -0.98900 0.00004 0.00224 0.00768 0.00992 -0.97907 D62 2.17347 0.00005 0.00186 0.00773 0.00959 2.18306 D63 1.12361 0.00000 0.00215 0.00746 0.00960 1.13321 D64 -1.99711 0.00001 0.00177 0.00750 0.00927 -1.98784 D65 -3.07901 0.00006 0.00229 0.00825 0.01054 -3.06847 D66 0.08346 0.00007 0.00191 0.00829 0.01021 0.09367 D67 -0.00710 0.00008 -0.00216 0.00087 -0.00128 -0.00838 D68 3.11071 0.00006 -0.00152 0.00041 -0.00112 3.10960 D69 -3.13173 -0.00003 -0.00134 -0.00413 -0.00547 -3.13719 D70 -0.01392 -0.00005 -0.00071 -0.00459 -0.00530 -0.01922 D71 0.00552 0.00004 -0.00052 -0.00006 -0.00057 0.00494 D72 3.12779 0.00003 -0.00017 -0.00012 -0.00027 3.12752 D73 3.12114 0.00003 -0.00024 0.00102 0.00079 3.12192 D74 -0.03977 0.00002 0.00010 0.00097 0.00109 -0.03868 D75 3.12891 0.00000 0.00117 0.00178 0.00296 3.13186 D76 -0.01842 0.00001 0.00071 0.00186 0.00258 -0.01585 D77 0.01226 0.00001 0.00052 0.00224 0.00277 0.01502 D78 -3.13507 0.00002 0.00005 0.00233 0.00238 -3.13269 Item Value Threshold Converged? Maximum Force 0.001241 0.002500 YES RMS Force 0.000233 0.001667 YES Maximum Displacement 0.074357 0.010000 NO RMS Displacement 0.021277 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.805176 0.000000 3 N 6.844519 9.556310 0.000000 4 N 2.519153 5.864769 4.392635 0.000000 5 N 7.060281 9.247029 2.287735 4.898681 0.000000 6 N 5.741901 7.576718 4.108589 4.223981 2.384337 7 C 3.634904 1.408138 8.313747 4.578462 7.977251 8 C 2.825146 2.346470 7.767842 3.757606 7.856964 9 C 3.948878 7.128780 2.930846 1.485869 3.778616 10 C 8.162852 9.679401 4.714925 6.468310 2.429800 11 C 4.044696 4.901348 4.974201 2.519594 5.356049 12 C 6.845516 8.721392 3.513177 5.008902 1.335905 13 C 6.147242 8.684574 1.358051 3.817850 1.342323 14 C 1.749606 3.712685 6.494246 2.294234 6.700598 15 C 2.570385 4.654186 5.199852 1.401660 5.546301 16 C 4.745479 7.442862 2.444296 2.498081 2.404777 17 C 1.692332 6.026612 5.295209 1.328207 5.697638 18 C 4.577411 6.881523 3.651246 2.896149 2.704573 19 H 5.469435 0.969713 10.058715 6.518386 9.544772 20 H 7.846011 10.421690 1.011506 5.395829 2.426825 21 H 6.576986 9.463924 1.006655 4.116215 3.233668 22 H 3.353972 2.092790 8.534124 4.689945 8.060038 23 H 4.058308 2.093183 7.703699 4.415885 7.203355 24 H 2.900519 2.552041 8.598265 4.394580 8.785032 25 H 3.690176 2.547905 7.798421 4.115687 8.032286 26 H 4.197590 7.938100 3.044744 2.079027 4.183726 27 H 4.542291 7.274928 2.839273 2.078482 4.102078 28 H 8.376679 9.322314 5.384217 6.783952 3.147162 29 H 8.296418 9.993550 5.395446 6.832424 3.163791 30 H 8.986078 10.595392 4.646911 7.114182 2.513742 31 H 4.629702 5.429181 4.374227 2.815762 4.455558 32 H 4.603110 5.710212 4.792317 2.876925 5.613020 33 H 4.405022 4.123967 5.989793 3.414725 6.214732 34 H 2.474343 7.037160 5.248214 2.119079 5.708781 35 H 3.701307 6.014709 4.581036 2.551729 3.794383 6 7 8 9 10 6 N 0.000000 7 C 6.280026 0.000000 8 C 6.488003 1.540387 0.000000 9 C 3.806348 5.846647 5.107892 0.000000 10 C 2.430074 8.474351 8.782130 5.717530 0.000000 11 C 4.815007 3.922225 3.231952 2.991821 6.766902 12 C 1.347871 7.454213 7.573931 4.216087 1.501458 13 C 2.753186 7.400177 7.049305 2.541846 3.665534 14 C 5.471910 2.543511 1.500164 3.710261 7.830947 15 C 4.665729 3.461820 2.592956 2.546642 6.915442 16 C 2.409504 6.118709 5.739444 1.509372 4.208532 17 C 4.765564 4.729382 3.921910 2.460069 7.086831 18 C 1.332196 5.530203 5.484526 2.568762 3.639703 19 H 7.741385 1.954404 3.212899 7.738361 9.738398 20 H 4.620835 9.198219 8.704125 3.940568 4.709418 21 H 4.783743 8.252039 7.531023 2.653742 5.660945 22 H 6.164784 1.102452 2.174067 6.004975 8.406647 23 H 5.519785 1.102370 2.175424 5.494260 7.594563 24 H 7.393167 2.149855 1.095023 5.819034 9.738247 25 H 6.888453 2.154060 1.094716 5.309189 9.072747 26 H 4.417149 6.644398 5.813168 1.096778 6.207139 27 H 4.486799 6.103137 5.244313 1.095884 6.200158 28 H 2.730834 8.209740 8.667450 6.177917 1.095680 29 H 2.708924 8.761041 9.135493 6.180812 1.095310 30 H 3.342854 9.397072 9.620943 6.184874 1.090514 31 H 3.980748 4.388411 4.016545 2.894994 5.767809 32 H 5.499636 4.839131 3.928078 3.055762 7.304802 33 H 5.480846 3.370886 2.815611 4.063085 7.395860 34 H 4.937174 5.728955 4.971296 2.720196 7.131191 35 H 2.050410 4.632259 4.656799 2.815986 4.479840 11 12 13 14 15 11 C 0.000000 12 C 5.457904 0.000000 13 C 4.463906 2.299171 0.000000 14 C 2.574896 6.517648 5.801187 0.000000 15 C 1.497521 5.534064 4.577608 1.370924 0.000000 16 C 3.495180 2.707101 1.420502 4.446364 3.303951 17 C 3.688566 5.680489 4.689037 2.457788 2.295121 18 C 3.788812 2.271385 2.373471 4.325107 3.454177 19 H 5.550488 8.904050 9.104292 4.465165 5.349977 20 H 5.817257 3.759588 2.031341 7.465182 6.156263 21 H 4.758053 4.379033 2.096826 6.239676 4.947590 22 H 4.578472 7.429983 7.537049 2.798607 3.831353 23 H 3.448962 6.640674 6.736848 2.784391 3.281741 24 H 4.191216 8.512049 7.925604 2.144453 3.405885 25 H 2.943935 7.858224 7.193425 2.133511 2.792400 26 H 3.988439 4.732362 2.930627 4.348694 3.363527 27 H 2.667912 4.726823 2.816408 3.984301 2.693722 28 H 6.741951 2.139479 4.295677 7.877256 7.018238 29 H 7.411572 2.139241 4.308357 8.163232 7.368245 30 H 7.363328 2.145281 3.854721 8.629258 7.615128 31 H 1.094662 4.517455 3.727112 3.309502 2.151337 32 H 1.096543 5.956637 4.587274 3.255390 2.154652 33 H 1.090877 6.191933 5.436884 2.712178 2.134245 34 H 4.623119 5.751930 4.719468 3.528590 3.315811 35 H 3.602442 3.244850 3.383070 3.540511 2.956385 16 17 18 19 20 16 C 0.000000 17 C 3.355042 0.000000 18 C 1.391894 3.498159 0.000000 19 H 7.894952 6.667953 7.193489 0.000000 20 H 3.333453 6.296430 4.404415 10.891752 0.000000 21 H 2.726610 5.021274 4.084278 10.048801 1.731178 22 H 6.204823 4.572034 5.466515 2.350895 9.433904 23 H 5.549232 4.804372 4.893766 2.369067 8.531129 24 H 6.580636 4.291545 6.352673 3.445973 9.561348 25 H 5.989165 4.545203 5.889601 3.456868 8.696586 26 H 2.177127 2.546346 3.245580 8.576133 4.022239 27 H 2.168894 3.230178 3.339027 7.937320 3.792542 28 H 4.692291 7.466422 3.976115 9.298954 5.406583 29 H 4.697658 7.263936 3.964147 10.008897 5.437333 30 H 4.709251 7.797140 4.415273 10.686192 4.408263 31 H 2.917163 4.051565 3.128785 5.936729 5.141864 32 H 3.813854 4.085983 4.439195 6.428063 5.603106 33 H 4.481190 4.428654 4.573324 4.767529 6.789068 34 H 3.528219 1.081935 3.750226 7.646038 6.215738 35 H 2.159468 2.915228 1.090840 6.322967 5.405260 21 22 23 24 25 21 H 0.000000 22 H 8.519606 0.000000 23 H 7.738294 1.776874 0.000000 24 H 8.294051 2.499846 3.065079 0.000000 25 H 7.511094 3.066875 2.514732 1.752429 0.000000 26 H 2.621797 6.705279 6.400901 6.388286 6.083069 27 H 2.336720 6.442533 5.722326 5.982639 5.219561 28 H 6.295958 8.190392 7.258811 9.661021 8.912232 29 H 6.317991 8.556423 7.943566 10.033885 9.540958 30 H 5.643827 9.385820 8.502964 10.590963 9.844150 31 H 4.360113 4.957621 3.682516 5.043837 3.827903 32 H 4.396120 5.534654 4.462061 4.756419 3.474649 33 H 5.802938 4.222127 2.889468 3.810136 2.277569 34 H 4.982074 5.462503 5.799363 5.263448 5.618183 35 H 4.866943 4.459028 4.102287 5.471035 5.204133 26 27 28 29 30 26 H 0.000000 27 H 1.760159 0.000000 28 H 6.810721 6.592477 0.000000 29 H 6.566969 6.807448 1.759086 0.000000 30 H 6.602320 6.559702 1.786311 1.787708 0.000000 31 H 3.982708 2.651913 5.705734 6.473296 6.343186 32 H 3.927030 2.369145 7.356314 8.014541 7.776184 33 H 5.050115 3.747002 7.227196 8.044318 8.036225 34 H 2.384613 3.611739 7.648847 7.206059 7.788916 35 H 3.494384 3.655273 4.689061 4.669934 5.355698 31 32 33 34 35 31 H 0.000000 32 H 1.776956 0.000000 33 H 1.768451 1.765032 0.000000 34 H 4.873826 4.928900 5.441292 0.000000 35 H 3.169624 4.411236 4.260840 3.319868 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.595043 -1.219160 -1.511559 2 8 0 4.973415 2.331259 0.685618 3 7 0 -3.669562 -1.713038 1.201051 4 7 0 0.511983 -1.392352 -0.105500 5 7 0 -4.049867 0.349176 0.286516 6 7 0 -2.391508 1.565405 -0.920007 7 6 0 3.794794 1.789863 0.137353 8 6 0 3.802894 0.302862 0.539294 9 6 0 -0.883709 -1.713193 0.290622 10 6 0 -4.611054 2.518273 -0.653703 11 6 0 0.982526 -0.167961 2.045735 12 6 0 -3.629467 1.408442 -0.410521 13 6 0 -3.181719 -0.649567 0.511600 14 6 0 2.598671 -0.453573 0.061650 15 6 0 1.392574 -0.641791 0.685619 16 6 0 -1.845839 -0.578922 0.033834 17 6 0 1.006459 -1.756101 -1.283343 18 6 0 -1.536162 0.571121 -0.686492 19 1 0 5.036308 3.268015 0.442976 20 1 0 -4.620325 -1.648858 1.540278 21 1 0 -3.119899 -2.510054 1.476715 22 1 0 3.765334 1.875488 -0.961374 23 1 0 2.886738 2.275942 0.530265 24 1 0 4.719848 -0.150761 0.148785 25 1 0 3.868469 0.238711 1.630160 26 1 0 -1.156489 -2.623442 -0.257063 27 1 0 -0.847088 -1.981702 1.352471 28 1 0 -4.237520 3.450390 -0.215361 29 1 0 -4.717104 2.694347 -1.729554 30 1 0 -5.582827 2.275229 -0.222649 31 1 0 0.062860 0.423897 1.998792 32 1 0 0.817673 -1.009307 2.729377 33 1 0 1.765297 0.458095 2.476243 34 1 0 0.440146 -2.331064 -2.003961 35 1 0 -0.536574 0.710504 -1.100409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6403500 0.1912492 0.1719603 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.9943533061 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70435432 A.U. after 11 cycles Convg = 0.4713D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000839701 RMS 0.000140291 Step number 7 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.02D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00171 0.00234 0.00892 0.00964 0.01126 Eigenvalues --- 0.01188 0.01387 0.01435 0.01448 0.01633 Eigenvalues --- 0.01770 0.01858 0.01898 0.02006 0.02032 Eigenvalues --- 0.02159 0.02214 0.02280 0.02690 0.02984 Eigenvalues --- 0.03283 0.04057 0.04674 0.05148 0.05474 Eigenvalues --- 0.05570 0.06004 0.06512 0.07271 0.07470 Eigenvalues --- 0.07523 0.07726 0.09584 0.10320 0.11055 Eigenvalues --- 0.13056 0.13307 0.13482 0.15447 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16022 0.16036 0.16133 0.16387 0.21608 Eigenvalues --- 0.22235 0.22343 0.23195 0.24060 0.24540 Eigenvalues --- 0.24896 0.24979 0.24996 0.25000 0.25013 Eigenvalues --- 0.25117 0.25268 0.27318 0.28384 0.31285 Eigenvalues --- 0.32371 0.33560 0.33972 0.34274 0.34429 Eigenvalues --- 0.34501 0.34520 0.34535 0.34657 0.34674 Eigenvalues --- 0.34688 0.34703 0.34718 0.34759 0.34996 Eigenvalues --- 0.35124 0.35720 0.38065 0.40932 0.41607 Eigenvalues --- 0.42154 0.43239 0.44068 0.46081 0.50524 Eigenvalues --- 0.50993 0.51338 0.51800 0.53123 0.54113 Eigenvalues --- 0.54878 0.61114 0.62597 0.660501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.67289 -0.44304 -0.16426 -0.14685 0.07210 DIIS coeff's: 0.01464 -0.00548 Cosine: 0.976 > 0.500 Length: 0.991 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03194773 RMS(Int)= 0.00051973 Iteration 2 RMS(Cart)= 0.00078020 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30628 -0.00021 0.00086 0.00000 0.00086 3.30714 R2 3.19804 -0.00012 0.00114 -0.00041 0.00073 3.19878 R3 2.66099 0.00058 0.00056 0.00041 0.00097 2.66197 R4 1.83249 -0.00003 0.00007 -0.00003 0.00004 1.83253 R5 2.56635 0.00027 -0.00133 0.00045 -0.00088 2.56546 R6 1.91147 -0.00049 -0.00134 -0.00062 -0.00196 1.90951 R7 1.90230 -0.00023 -0.00125 -0.00032 -0.00158 1.90072 R8 2.80789 -0.00084 -0.00064 -0.00055 -0.00119 2.80670 R9 2.64875 -0.00052 -0.00106 -0.00014 -0.00119 2.64756 R10 2.50995 -0.00002 -0.00048 -0.00017 -0.00064 2.50930 R11 2.52449 -0.00026 0.00015 -0.00036 -0.00021 2.52428 R12 2.53662 -0.00020 -0.00001 -0.00006 -0.00007 2.53655 R13 2.54711 0.00010 -0.00063 0.00046 -0.00016 2.54694 R14 2.51749 -0.00029 -0.00078 -0.00005 -0.00083 2.51665 R15 2.91091 -0.00020 -0.00048 0.00009 -0.00039 2.91052 R16 2.08333 -0.00003 0.00008 0.00008 0.00016 2.08349 R17 2.08318 -0.00012 0.00003 -0.00036 -0.00034 2.08284 R18 2.83490 0.00009 -0.00166 0.00039 -0.00127 2.83362 R19 2.06929 0.00005 0.00028 0.00006 0.00034 2.06963 R20 2.06871 0.00002 -0.00022 -0.00003 -0.00025 2.06846 R21 2.85230 0.00039 -0.00050 0.00051 0.00001 2.85231 R22 2.07261 0.00007 0.00020 0.00009 0.00029 2.07290 R23 2.07092 0.00005 0.00017 -0.00007 0.00010 2.07102 R24 2.83734 -0.00004 -0.00170 0.00046 -0.00124 2.83610 R25 2.07053 0.00004 -0.00027 0.00019 -0.00008 2.07045 R26 2.06984 0.00000 -0.00015 0.00004 -0.00011 2.06972 R27 2.06077 0.00007 0.00013 0.00011 0.00024 2.06101 R28 2.82990 0.00001 -0.00064 0.00027 -0.00038 2.82953 R29 2.06861 0.00009 0.00004 0.00008 0.00013 2.06874 R30 2.07217 0.00004 0.00019 0.00003 0.00023 2.07239 R31 2.06146 -0.00003 -0.00034 0.00002 -0.00031 2.06115 R32 2.68436 -0.00010 -0.00005 0.00007 0.00001 2.68438 R33 2.59067 0.00008 -0.00009 0.00016 0.00007 2.59074 R34 2.63030 0.00003 0.00050 0.00006 0.00055 2.63085 R35 2.04456 -0.00007 -0.00142 0.00005 -0.00137 2.04319 R36 2.06139 -0.00019 -0.00218 0.00003 -0.00215 2.05923 A1 1.59032 0.00003 -0.00103 0.00033 -0.00072 1.58960 A2 1.90527 -0.00007 -0.00120 0.00034 -0.00086 1.90441 A3 2.04679 0.00013 0.00092 0.00058 0.00152 2.04831 A4 2.16867 -0.00012 -0.00144 0.00020 -0.00122 2.16744 A5 2.06194 0.00002 0.00023 0.00018 0.00043 2.06237 A6 2.15949 0.00007 -0.00020 0.00044 0.00025 2.15974 A7 2.12583 -0.00010 -0.00007 -0.00028 -0.00034 2.12549 A8 1.99685 0.00003 0.00034 -0.00016 0.00017 1.99702 A9 2.06454 0.00005 0.00075 -0.00001 0.00074 2.06528 A10 2.02253 -0.00009 0.00131 -0.00046 0.00086 2.02340 A11 1.83916 -0.00008 0.00126 -0.00036 0.00090 1.84006 A12 1.96118 -0.00005 -0.00030 -0.00071 -0.00101 1.96017 A13 1.96185 -0.00003 0.00039 -0.00086 -0.00048 1.96137 A14 1.91258 0.00011 -0.00115 0.00181 0.00066 1.91324 A15 1.91451 0.00004 -0.00074 -0.00005 -0.00079 1.91372 A16 1.87440 0.00001 0.00046 0.00026 0.00071 1.87512 A17 1.98172 -0.00010 -0.00144 0.00061 -0.00084 1.98088 A18 1.88730 0.00009 0.00168 0.00062 0.00230 1.88961 A19 1.89326 0.00005 -0.00065 -0.00004 -0.00069 1.89256 A20 1.92811 0.00000 0.00041 -0.00009 0.00032 1.92843 A21 1.91326 0.00001 0.00060 -0.00096 -0.00035 1.91291 A22 1.85556 -0.00005 -0.00055 -0.00018 -0.00073 1.85483 A23 1.97266 -0.00009 0.00034 -0.00064 -0.00030 1.97236 A24 1.85427 0.00007 -0.00061 0.00023 -0.00038 1.85389 A25 1.85441 0.00010 0.00008 0.00062 0.00070 1.85512 A26 1.96079 0.00004 0.00145 0.00118 0.00264 1.96343 A27 1.95010 -0.00004 -0.00081 -0.00096 -0.00176 1.94834 A28 1.86378 -0.00008 -0.00058 -0.00040 -0.00097 1.86281 A29 1.91894 0.00017 -0.00059 0.00134 0.00075 1.91969 A30 1.91900 0.00001 -0.00003 -0.00016 -0.00018 1.91881 A31 1.93244 0.00007 0.00047 0.00018 0.00065 1.93309 A32 1.86420 -0.00005 0.00132 -0.00059 0.00074 1.86494 A33 1.91268 -0.00013 -0.00035 -0.00046 -0.00081 1.91187 A34 1.91538 -0.00008 -0.00081 -0.00035 -0.00116 1.91422 A35 1.94139 0.00007 -0.00095 0.00037 -0.00058 1.94081 A36 1.94404 0.00007 -0.00025 0.00050 0.00024 1.94429 A37 1.92148 -0.00006 0.00153 -0.00057 0.00097 1.92245 A38 1.89154 -0.00009 0.00023 -0.00033 -0.00011 1.89144 A39 1.88544 -0.00001 -0.00074 -0.00007 -0.00081 1.88463 A40 1.87777 0.00001 0.00018 0.00009 0.00027 1.87804 A41 2.18780 0.00005 -0.00122 0.00035 -0.00086 2.18694 A42 2.05429 -0.00004 0.00093 -0.00033 0.00059 2.05488 A43 2.04109 -0.00001 0.00029 -0.00001 0.00027 2.04136 A44 2.02133 0.00013 -0.00002 0.00016 0.00014 2.02148 A45 2.15019 -0.00009 0.00034 -0.00006 0.00029 2.15048 A46 2.11160 -0.00004 -0.00035 -0.00010 -0.00045 2.11115 A47 2.10435 0.00009 -0.00091 -0.00013 -0.00104 2.10331 A48 1.92555 -0.00012 0.00056 -0.00057 -0.00002 1.92553 A49 2.25303 0.00003 0.00039 0.00069 0.00108 2.25411 A50 2.10602 -0.00014 -0.00031 -0.00070 -0.00100 2.10502 A51 1.94909 0.00011 -0.00019 0.00041 0.00021 1.94931 A52 2.22792 0.00003 0.00046 0.00034 0.00081 2.22872 A53 2.10003 0.00045 0.00051 0.00175 0.00226 2.10229 A54 2.17382 -0.00045 -0.00052 -0.00181 -0.00232 2.17149 A55 2.00908 -0.00000 0.00001 0.00003 0.00004 2.00912 A56 1.96293 -0.00006 0.00036 -0.00000 0.00035 1.96328 A57 2.17746 -0.00011 -0.00173 -0.00034 -0.00207 2.17539 A58 2.14280 0.00017 0.00138 0.00034 0.00172 2.14452 A59 2.17066 0.00003 -0.00058 0.00020 -0.00038 2.17028 A60 2.01138 0.00007 -0.00041 0.00077 0.00036 2.01174 A61 2.10113 -0.00010 0.00098 -0.00097 0.00001 2.10114 D1 -3.11976 -0.00006 -0.00179 0.00106 -0.00073 -3.12049 D2 -0.00035 -0.00009 -0.00039 0.00075 0.00036 0.00001 D3 -0.00461 0.00009 -0.00040 -0.00018 -0.00057 -0.00518 D4 3.13592 0.00003 0.00158 -0.00151 0.00007 3.13599 D5 3.11462 0.00003 -0.00303 -0.00006 -0.00309 3.11153 D6 1.03282 -0.00003 -0.00227 -0.00164 -0.00390 1.02892 D7 -1.08406 0.00002 -0.00292 -0.00082 -0.00374 -1.08780 D8 -0.06568 0.00025 -0.00976 0.00325 -0.00651 -0.07219 D9 3.08808 0.00031 -0.00856 0.00338 -0.00518 3.08290 D10 -3.08945 -0.00007 -0.00763 -0.00649 -0.01412 -3.10356 D11 0.06432 -0.00001 -0.00643 -0.00636 -0.01280 0.05152 D12 1.40927 -0.00006 -0.00287 -0.00578 -0.00865 1.40062 D13 -2.71587 -0.00001 -0.00125 -0.00454 -0.00579 -2.72166 D14 -0.73546 -0.00002 -0.00213 -0.00462 -0.00675 -0.74221 D15 -1.68114 -0.00006 -0.00485 -0.00587 -0.01071 -1.69185 D16 0.47691 -0.00001 -0.00323 -0.00463 -0.00786 0.46906 D17 2.45732 -0.00002 -0.00411 -0.00470 -0.00881 2.44850 D18 0.05653 0.00001 -0.00211 -0.00134 -0.00345 0.05308 D19 -3.10256 0.00000 -0.00323 0.00096 -0.00228 -3.10484 D20 -3.13283 0.00000 -0.00027 -0.00126 -0.00154 -3.13436 D21 -0.00874 -0.00000 -0.00140 0.00103 -0.00037 -0.00911 D22 3.10333 -0.00007 0.00289 -0.00035 0.00254 3.10587 D23 -0.03723 -0.00000 0.00097 0.00095 0.00192 -0.03531 D24 0.00848 -0.00007 0.00110 -0.00044 0.00065 0.00913 D25 -3.13207 -0.00001 -0.00082 0.00085 0.00003 -3.13205 D26 0.00343 -0.00007 0.00198 -0.00418 -0.00221 0.00122 D27 -3.14085 0.00007 -0.00121 0.00539 0.00418 -3.13667 D28 -3.11881 0.00006 0.00193 0.00282 0.00474 -3.11407 D29 0.01090 0.00000 0.00076 0.00270 0.00345 0.01436 D30 -0.00786 0.00008 -0.00273 0.00331 0.00059 -0.00727 D31 3.13640 -0.00005 0.00044 -0.00619 -0.00575 3.13064 D32 -0.00226 -0.00003 0.00076 -0.00105 -0.00028 -0.00254 D33 -3.13801 -0.00003 0.00199 -0.00080 0.00119 -3.13683 D34 3.12434 -0.00001 -0.00261 -0.00200 -0.00461 3.11974 D35 -1.01264 -0.00001 -0.00183 -0.00124 -0.00308 -1.01572 D36 0.99282 0.00001 -0.00194 -0.00115 -0.00309 0.98973 D37 -1.04502 -0.00006 -0.00285 -0.00208 -0.00493 -1.04994 D38 1.10118 -0.00006 -0.00207 -0.00133 -0.00340 1.09779 D39 3.10665 -0.00004 -0.00218 -0.00124 -0.00341 3.10323 D40 1.00869 0.00004 -0.00341 -0.00073 -0.00414 1.00455 D41 -3.12830 0.00005 -0.00263 0.00002 -0.00260 -3.13090 D42 -1.12283 0.00007 -0.00274 0.00011 -0.00262 -1.12545 D43 1.55130 -0.00012 -0.02435 -0.02474 -0.04909 1.50221 D44 -1.56349 -0.00009 -0.02604 -0.02434 -0.05039 -1.61388 D45 -0.57231 -0.00017 -0.02581 -0.02591 -0.05173 -0.62404 D46 2.59609 -0.00014 -0.02751 -0.02552 -0.05302 2.54306 D47 -2.61151 -0.00012 -0.02574 -0.02507 -0.05081 -2.66232 D48 0.55689 -0.00008 -0.02744 -0.02467 -0.05211 0.50478 D49 -2.99830 0.00006 0.01706 0.01449 0.03156 -2.96674 D50 0.16926 0.00008 0.01657 0.01583 0.03240 0.20165 D51 1.18671 -0.00000 0.01655 0.01380 0.03034 1.21705 D52 -1.92892 0.00002 0.01605 0.01513 0.03118 -1.89774 D53 -0.90769 0.00010 0.01683 0.01416 0.03100 -0.87669 D54 2.25987 0.00013 0.01633 0.01550 0.03184 2.29170 D55 2.09214 -0.00007 0.00151 -0.00304 -0.00152 2.09061 D56 -1.05191 0.00006 -0.00140 0.00572 0.00432 -1.04759 D57 -2.14333 -0.00002 0.00276 -0.00304 -0.00028 -2.14361 D58 0.99581 0.00010 -0.00015 0.00571 0.00556 1.00137 D59 -0.02389 -0.00007 0.00204 -0.00347 -0.00143 -0.02532 D60 3.11526 0.00006 -0.00088 0.00529 0.00441 3.11967 D61 -0.97907 0.00002 0.00734 0.00772 0.01506 -0.96401 D62 2.18306 0.00003 0.00867 0.00503 0.01370 2.19676 D63 1.13321 0.00001 0.00680 0.00789 0.01469 1.14790 D64 -1.98784 0.00002 0.00813 0.00520 0.01333 -1.97451 D65 -3.06847 0.00003 0.00786 0.00795 0.01581 -3.05266 D66 0.09367 0.00003 0.00919 0.00526 0.01445 0.10812 D67 -0.00838 0.00001 -0.00409 0.00041 -0.00368 -0.01206 D68 3.10960 -0.00002 -0.00365 -0.00083 -0.00448 3.10511 D69 -3.13719 0.00007 -0.00284 0.00054 -0.00230 -3.13949 D70 -0.01922 0.00004 -0.00240 -0.00070 -0.00310 -0.02231 D71 0.00494 0.00007 0.00104 -0.00111 -0.00007 0.00487 D72 3.12752 0.00006 -0.00019 0.00137 0.00117 3.12869 D73 3.12192 0.00004 0.00258 -0.00148 0.00110 3.12303 D74 -0.03868 0.00003 0.00135 0.00100 0.00235 -0.03633 D75 3.13186 -0.00004 0.00211 -0.00138 0.00074 3.13260 D76 -0.01585 -0.00005 0.00083 -0.00163 -0.00080 -0.01665 D77 0.01502 -0.00003 0.00163 -0.00013 0.00150 0.01652 D78 -3.13269 -0.00003 0.00034 -0.00038 -0.00003 -3.13272 Item Value Threshold Converged? Maximum Force 0.000840 0.002500 YES RMS Force 0.000140 0.001667 YES Maximum Displacement 0.118667 0.010000 NO RMS Displacement 0.032005 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.787192 0.000000 3 N 6.850721 9.550505 0.000000 4 N 2.519512 5.870521 4.391116 0.000000 5 N 7.064875 9.243642 2.287409 4.895680 0.000000 6 N 5.743944 7.595685 4.107746 4.222443 2.383629 7 C 3.603996 1.408652 8.322825 4.587113 7.988981 8 C 2.824150 2.347501 7.745603 3.756833 7.837471 9 C 3.948542 7.141033 2.933824 1.485241 3.779521 10 C 8.166192 9.678273 4.714353 6.464824 2.429564 11 C 4.045098 4.931549 4.931394 2.518158 5.318745 12 C 6.849443 8.727065 3.512944 5.006818 1.335794 13 C 6.152202 8.684591 1.357584 3.815857 1.342284 14 C 1.750062 3.712488 6.480031 2.293906 6.687591 15 C 2.570791 4.667244 5.179760 1.401028 5.528323 16 C 4.748680 7.454848 2.444084 2.497318 2.404447 17 C 1.692721 6.019740 5.308821 1.327865 5.707204 18 C 4.579116 6.904991 3.651141 2.896084 2.704260 19 H 5.439964 0.969735 10.068017 6.526912 9.557203 20 H 7.851140 10.407408 1.010469 5.392078 2.427786 21 H 6.580607 9.462235 1.005820 4.114250 3.232397 22 H 3.311118 2.092612 8.570749 4.705812 8.112274 23 H 4.016350 2.093164 7.718849 4.425865 7.208416 24 H 2.914757 2.556638 8.571005 4.389645 8.772456 25 H 3.699566 2.546879 7.749751 4.110224 7.976152 26 H 4.195362 7.944473 3.071857 2.078309 4.196821 27 H 4.541160 7.296956 2.821838 2.078506 4.094376 28 H 8.363551 9.307708 5.383681 6.771718 3.146827 29 H 8.315506 10.011303 5.394613 6.838198 3.163459 30 H 8.991444 10.586348 4.647231 7.111173 2.514429 31 H 4.630382 5.474130 4.314389 2.808262 4.404674 32 H 4.602455 5.732105 4.757354 2.881380 5.586925 33 H 4.407049 4.159589 5.939382 3.413431 6.164102 34 H 2.472846 7.026208 5.278482 2.119136 5.731630 35 H 3.701398 6.054347 4.579968 2.553667 3.792932 6 7 8 9 10 6 N 0.000000 7 C 6.307778 0.000000 8 C 6.490739 1.540179 0.000000 9 C 3.804959 5.864987 5.106941 0.000000 10 C 2.429632 8.487653 8.766354 5.717188 0.000000 11 C 4.811145 3.967811 3.233626 2.989680 6.737827 12 C 1.347784 7.472707 7.563548 4.216427 1.500802 13 C 2.752893 7.413640 7.032844 2.543503 3.665393 14 C 5.473063 2.542077 1.499489 3.709471 7.820198 15 C 4.665069 3.482805 2.593042 2.545700 6.901130 16 C 2.409137 6.140056 5.735873 1.509377 4.208106 17 C 4.764706 4.717649 3.920809 2.458983 7.092727 18 C 1.331756 5.560973 5.492877 2.567455 3.639107 19 H 7.772344 1.954308 3.213332 7.758070 9.753165 20 H 4.620711 9.201565 8.673585 3.942288 4.710437 21 H 4.781493 8.263147 7.512174 2.655526 5.659420 22 H 6.235083 1.102535 2.174431 6.034283 8.471473 23 H 5.528524 1.102191 2.174526 5.519111 7.588046 24 H 7.411445 2.151519 1.095202 5.810249 9.739778 25 H 6.856808 2.153264 1.094584 5.299271 9.013138 26 H 4.410664 6.653168 5.812027 1.096930 6.211885 27 H 4.490856 6.133701 5.245560 1.095937 6.197552 28 H 2.729376 8.211119 8.637403 6.174618 1.095637 29 H 2.710471 8.789554 9.139912 6.183070 1.095251 30 H 3.342893 9.405305 9.598169 6.185999 1.090639 31 H 3.974932 4.449505 4.025860 2.882406 5.732727 32 H 5.504771 4.875990 3.921244 3.063785 7.286396 33 H 5.466180 3.422865 2.820498 4.060062 7.349497 34 H 4.936512 5.712060 4.969039 2.720409 7.146713 35 H 2.049330 4.675601 4.683736 2.813171 4.478299 11 12 13 14 15 11 C 0.000000 12 C 5.434928 0.000000 13 C 4.429614 2.299548 0.000000 14 C 2.575258 6.510550 5.790211 0.000000 15 C 1.497321 5.523482 4.561403 1.370962 0.000000 16 C 3.482603 2.707373 1.420510 4.443907 3.298680 17 C 3.687259 5.686065 4.699045 2.457523 2.294430 18 C 3.794512 2.271552 2.373756 4.330729 3.459413 19 H 5.596788 8.924494 9.118587 4.464004 5.369378 20 H 5.764040 3.760436 2.030998 7.445292 6.130157 21 H 4.723516 4.377726 2.095032 6.227241 4.930647 22 H 4.634332 7.493163 7.582471 2.799908 3.860817 23 H 3.520147 6.644592 6.749779 2.780313 3.310611 24 H 4.175127 8.514694 7.910472 2.144225 3.396910 25 H 2.923798 7.809532 7.147406 2.132564 2.782054 26 H 3.988591 4.736289 2.946894 4.347740 3.363304 27 H 2.671798 4.725796 2.806372 3.985007 2.695735 28 H 6.708914 2.139412 4.294669 7.853199 6.994999 29 H 7.396106 2.138488 4.309074 8.169531 7.367652 30 H 7.324016 2.145260 3.855403 8.614724 7.596183 31 H 1.094728 4.486703 3.677119 3.313157 2.150797 32 H 1.096663 5.944698 4.563708 3.251772 2.154741 33 H 1.090712 6.155046 5.393847 2.714398 2.134639 34 H 4.621731 5.765242 4.742134 3.527388 3.314895 35 H 3.631917 3.243958 3.382246 3.560004 2.977941 16 17 18 19 20 16 C 0.000000 17 C 3.358748 0.000000 18 C 1.392186 3.495040 0.000000 19 H 7.917710 6.655900 7.226401 0.000000 20 H 3.332804 6.310589 4.404377 10.894486 0.000000 21 H 2.724718 5.031130 4.082596 10.061107 1.729794 22 H 6.252142 4.559764 5.529938 2.348578 9.469206 23 H 5.568701 4.784846 4.911900 2.369692 8.540280 24 H 6.578751 4.295399 6.371039 3.449362 9.526366 25 H 5.962429 4.547338 5.871041 3.456533 8.635077 26 H 2.179101 2.543152 3.235771 8.585947 4.049956 27 H 2.167691 3.227647 3.345574 7.971214 3.772756 28 H 4.689783 7.459126 3.973423 9.302388 5.407616 29 H 4.699610 7.280211 3.966178 10.039550 5.437814 30 H 4.709654 7.807411 4.415443 10.694267 4.410331 31 H 2.893712 4.045682 3.132280 6.002429 5.071905 32 H 3.812122 4.088670 4.452942 6.467358 5.556694 33 H 4.462825 4.428075 4.571303 4.820103 6.724965 34 H 3.536360 1.081210 3.744022 7.627772 6.249813 35 H 2.158792 2.902874 1.089700 6.367861 5.404005 21 22 23 24 25 21 H 0.000000 22 H 8.549893 0.000000 23 H 7.761035 1.777263 0.000000 24 H 8.264106 2.501023 3.065757 0.000000 25 H 7.473941 3.066606 2.514139 1.751987 0.000000 26 H 2.647287 6.718464 6.414392 6.379411 6.080757 27 H 2.317990 6.480342 5.770891 5.965751 5.213944 28 H 6.295767 8.245454 7.241271 9.648015 8.836666 29 H 6.314915 8.637292 7.944731 10.060878 9.502178 30 H 5.643417 9.446158 8.494585 10.583288 9.775617 31 H 4.310065 5.038362 3.767355 5.041478 3.807192 32 H 4.368627 5.576479 4.531243 4.721481 3.455463 33 H 5.764592 4.281107 2.970367 3.797771 2.255084 34 H 5.005663 5.442993 5.773100 5.267666 5.620752 35 H 4.864382 4.530916 4.128151 5.509653 5.208699 26 27 28 29 30 26 H 0.000000 27 H 1.759687 0.000000 28 H 6.811510 6.591604 0.000000 29 H 6.570378 6.806782 1.759487 0.000000 30 H 6.613777 6.554257 1.785871 1.787034 0.000000 31 H 3.970987 2.645870 5.672031 6.451271 6.295201 32 H 3.938626 2.382203 7.335803 8.006994 7.747591 33 H 5.050637 3.751942 7.173888 8.014532 7.977715 34 H 2.381657 3.609060 7.650422 7.228964 7.813127 35 H 3.474885 3.666369 4.684906 4.671879 5.354789 31 32 33 34 35 31 H 0.000000 32 H 1.777039 0.000000 33 H 1.767851 1.765167 0.000000 34 H 4.866392 4.933300 5.440161 0.000000 35 H 3.201662 4.442894 4.286147 3.294746 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.607691 -1.202024 -1.502061 2 8 0 4.978532 2.325947 0.700152 3 7 0 -3.663008 -1.708428 1.209816 4 7 0 0.510197 -1.392336 -0.119223 5 7 0 -4.043715 0.355272 0.299628 6 7 0 -2.398513 1.557006 -0.937642 7 6 0 3.815379 1.779164 0.123608 8 6 0 3.788833 0.306242 0.572995 9 6 0 -0.887166 -1.723049 0.260180 10 6 0 -4.605282 2.526997 -0.633666 11 6 0 0.951569 -0.183053 2.045019 12 6 0 -3.629197 1.409461 -0.408331 13 6 0 -3.178638 -0.648576 0.513300 14 6 0 2.591675 -0.448519 0.077398 15 6 0 1.379466 -0.645536 0.686718 16 6 0 -1.849661 -0.586407 0.015500 17 6 0 1.017917 -1.744984 -1.294419 18 6 0 -1.545062 0.559347 -0.714329 19 1 0 5.062836 3.252618 0.427093 20 1 0 -4.605443 -1.637575 1.567369 21 1 0 -3.116695 -2.512695 1.467441 22 1 0 3.830461 1.830026 -0.977650 23 1 0 2.898956 2.287418 0.465179 24 1 0 4.712538 -0.173365 0.232092 25 1 0 3.813988 0.277581 1.666914 26 1 0 -1.152133 -2.626078 -0.303369 27 1 0 -0.859220 -2.008158 1.318012 28 1 0 -4.215858 3.456720 -0.204267 29 1 0 -4.731685 2.701693 -1.707480 30 1 0 -5.570829 2.293554 -0.183423 31 1 0 0.022510 0.393585 1.992407 32 1 0 0.795181 -1.029175 2.724938 33 1 0 1.719576 0.455132 2.483810 34 1 0 0.462853 -2.315597 -2.026075 35 1 0 -0.552085 0.691996 -1.143105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6411575 0.1911042 0.1720416 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1433.1713699650 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70438970 A.U. after 11 cycles Convg = 0.8198D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000685493 RMS 0.000147824 Step number 8 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.56D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00127 0.00232 0.00892 0.00964 0.01127 Eigenvalues --- 0.01188 0.01389 0.01437 0.01449 0.01643 Eigenvalues --- 0.01781 0.01849 0.01994 0.02012 0.02080 Eigenvalues --- 0.02164 0.02207 0.02301 0.02519 0.02945 Eigenvalues --- 0.03361 0.04052 0.04626 0.05138 0.05473 Eigenvalues --- 0.05572 0.05952 0.06495 0.07277 0.07473 Eigenvalues --- 0.07520 0.07746 0.09573 0.10311 0.11017 Eigenvalues --- 0.13058 0.13340 0.13487 0.15663 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16023 Eigenvalues --- 0.16035 0.16055 0.16175 0.16345 0.22041 Eigenvalues --- 0.22311 0.22338 0.23290 0.23902 0.24411 Eigenvalues --- 0.24861 0.24983 0.24997 0.25003 0.25027 Eigenvalues --- 0.25058 0.25165 0.27270 0.28330 0.31205 Eigenvalues --- 0.32464 0.33306 0.33992 0.34277 0.34413 Eigenvalues --- 0.34501 0.34528 0.34547 0.34662 0.34673 Eigenvalues --- 0.34697 0.34705 0.34718 0.34756 0.34881 Eigenvalues --- 0.35047 0.36793 0.37246 0.40928 0.41610 Eigenvalues --- 0.42162 0.43229 0.44076 0.47276 0.50482 Eigenvalues --- 0.51323 0.51461 0.52146 0.53150 0.54273 Eigenvalues --- 0.54924 0.61115 0.63245 0.730451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.18167 0.16792 -0.53808 0.10916 0.04369 DIIS coeff's: 0.03913 0.00326 -0.00674 Cosine: 0.955 > 0.500 Length: 1.146 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01672354 RMS(Int)= 0.00013245 Iteration 2 RMS(Cart)= 0.00023443 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30714 -0.00018 -0.00007 -0.00001 -0.00009 3.30705 R2 3.19878 -0.00028 -0.00002 -0.00023 -0.00025 3.19853 R3 2.66197 0.00030 0.00120 -0.00014 0.00106 2.66303 R4 1.83253 -0.00005 -0.00009 0.00004 -0.00004 1.83249 R5 2.56546 0.00069 0.00003 0.00031 0.00034 2.56580 R6 1.90951 0.00041 -0.00055 0.00005 -0.00049 1.90902 R7 1.90072 0.00052 -0.00027 0.00009 -0.00018 1.90055 R8 2.80670 -0.00043 -0.00153 -0.00000 -0.00153 2.80517 R9 2.64756 0.00009 -0.00088 0.00036 -0.00052 2.64704 R10 2.50930 0.00022 -0.00043 0.00058 0.00015 2.50945 R11 2.52428 -0.00024 -0.00048 0.00007 -0.00040 2.52388 R12 2.53655 -0.00009 -0.00044 0.00032 -0.00012 2.53643 R13 2.54694 0.00026 -0.00027 0.00059 0.00033 2.54727 R14 2.51665 -0.00002 -0.00091 0.00055 -0.00035 2.51630 R15 2.91052 -0.00015 -0.00069 -0.00003 -0.00072 2.90979 R16 2.08349 -0.00003 0.00006 -0.00009 -0.00004 2.08345 R17 2.08284 -0.00005 -0.00014 -0.00010 -0.00024 2.08260 R18 2.83362 0.00039 -0.00036 0.00056 0.00019 2.83382 R19 2.06963 0.00001 0.00021 -0.00003 0.00018 2.06981 R20 2.06846 -0.00002 0.00002 -0.00025 -0.00023 2.06823 R21 2.85231 0.00042 0.00086 0.00011 0.00097 2.85328 R22 2.07290 -0.00002 0.00025 -0.00020 0.00005 2.07295 R23 2.07102 -0.00000 0.00026 -0.00023 0.00003 2.07105 R24 2.83610 0.00027 -0.00059 0.00053 -0.00006 2.83605 R25 2.07045 0.00004 -0.00005 0.00005 0.00000 2.07045 R26 2.06972 0.00008 -0.00001 0.00015 0.00015 2.06987 R27 2.06101 0.00001 0.00021 -0.00009 0.00012 2.06113 R28 2.82953 0.00013 -0.00018 0.00024 0.00007 2.82959 R29 2.06874 0.00001 0.00024 -0.00021 0.00003 2.06877 R30 2.07239 -0.00000 0.00022 -0.00014 0.00009 2.07248 R31 2.06115 0.00004 -0.00020 0.00013 -0.00008 2.06107 R32 2.68438 -0.00006 -0.00020 0.00002 -0.00019 2.68419 R33 2.59074 0.00007 -0.00025 0.00047 0.00022 2.59096 R34 2.63085 0.00002 0.00001 0.00039 0.00040 2.63125 R35 2.04319 0.00044 -0.00031 0.00033 0.00002 2.04321 R36 2.05923 0.00058 -0.00075 0.00066 -0.00009 2.05914 A1 1.58960 0.00026 0.00013 -0.00007 0.00007 1.58967 A2 1.90441 0.00002 -0.00033 -0.00018 -0.00051 1.90390 A3 2.04831 -0.00002 0.00083 0.00016 0.00096 2.04927 A4 2.16744 0.00006 -0.00074 0.00075 -0.00002 2.16742 A5 2.06237 0.00000 0.00025 0.00038 0.00059 2.06297 A6 2.15974 0.00012 -0.00010 0.00059 0.00049 2.16023 A7 2.12549 -0.00010 -0.00027 -0.00013 -0.00041 2.12508 A8 1.99702 -0.00002 0.00043 -0.00050 -0.00007 1.99696 A9 2.06528 -0.00006 0.00004 0.00023 0.00027 2.06555 A10 2.02340 -0.00032 -0.00009 -0.00032 -0.00040 2.02300 A11 1.84006 -0.00027 -0.00007 -0.00057 -0.00064 1.83942 A12 1.96017 0.00003 -0.00010 -0.00075 -0.00085 1.95932 A13 1.96137 0.00005 -0.00004 -0.00023 -0.00028 1.96109 A14 1.91324 0.00015 -0.00004 0.00096 0.00093 1.91417 A15 1.91372 0.00009 -0.00025 0.00053 0.00028 1.91400 A16 1.87512 -0.00004 0.00049 0.00012 0.00060 1.87571 A17 1.98088 0.00017 -0.00080 0.00112 0.00032 1.98121 A18 1.88961 -0.00005 0.00104 0.00006 0.00110 1.89070 A19 1.89256 -0.00004 0.00002 -0.00056 -0.00054 1.89202 A20 1.92843 -0.00006 0.00015 -0.00040 -0.00026 1.92817 A21 1.91291 -0.00006 0.00005 -0.00045 -0.00040 1.91251 A22 1.85483 0.00003 -0.00043 0.00019 -0.00025 1.85458 A23 1.97236 0.00002 0.00024 -0.00022 0.00002 1.97237 A24 1.85389 0.00006 -0.00029 0.00062 0.00033 1.85422 A25 1.85512 -0.00001 0.00013 0.00046 0.00059 1.85571 A26 1.96343 -0.00008 0.00086 -0.00042 0.00044 1.96387 A27 1.94834 0.00002 -0.00022 -0.00045 -0.00068 1.94766 A28 1.86281 -0.00001 -0.00077 0.00012 -0.00067 1.86214 A29 1.91969 0.00004 0.00019 -0.00003 0.00016 1.91985 A30 1.91881 0.00012 0.00033 0.00036 0.00068 1.91950 A31 1.93309 -0.00003 0.00041 -0.00023 0.00018 1.93327 A32 1.86494 -0.00010 0.00041 -0.00058 -0.00017 1.86477 A33 1.91187 0.00000 -0.00059 0.00031 -0.00029 1.91159 A34 1.91422 -0.00003 -0.00076 0.00016 -0.00060 1.91362 A35 1.94081 0.00009 -0.00003 0.00002 -0.00001 1.94080 A36 1.94429 0.00004 0.00049 -0.00021 0.00028 1.94457 A37 1.92245 -0.00014 -0.00004 -0.00004 -0.00008 1.92237 A38 1.89144 -0.00006 -0.00044 0.00021 -0.00023 1.89121 A39 1.88463 0.00004 -0.00019 0.00001 -0.00018 1.88445 A40 1.87804 0.00003 0.00018 0.00003 0.00021 1.87825 A41 2.18694 0.00024 0.00012 -0.00003 0.00010 2.18704 A42 2.05488 -0.00014 -0.00010 0.00014 0.00002 2.05491 A43 2.04136 -0.00010 -0.00002 -0.00009 -0.00012 2.04124 A44 2.02148 0.00003 0.00042 -0.00028 0.00014 2.02162 A45 2.15048 -0.00005 -0.00026 0.00031 0.00006 2.15054 A46 2.11115 0.00002 -0.00015 -0.00005 -0.00020 2.11095 A47 2.10331 0.00014 0.00011 -0.00031 -0.00021 2.10311 A48 1.92553 -0.00015 -0.00033 0.00011 -0.00021 1.92532 A49 2.25411 0.00001 0.00023 0.00020 0.00043 2.25454 A50 2.10502 -0.00001 -0.00056 0.00010 -0.00046 2.10455 A51 1.94931 0.00005 0.00016 0.00002 0.00018 1.94949 A52 2.22872 -0.00004 0.00039 -0.00012 0.00027 2.22899 A53 2.10229 0.00031 0.00102 0.00106 0.00209 2.10438 A54 2.17149 -0.00030 -0.00099 -0.00104 -0.00203 2.16946 A55 2.00912 -0.00001 -0.00005 -0.00005 -0.00011 2.00901 A56 1.96328 -0.00015 -0.00041 0.00043 0.00002 1.96330 A57 2.17539 0.00013 -0.00081 0.00013 -0.00068 2.17471 A58 2.14452 0.00002 0.00121 -0.00056 0.00065 2.14517 A59 2.17028 0.00013 0.00009 0.00020 0.00029 2.17058 A60 2.01174 0.00001 -0.00001 0.00026 0.00024 2.01198 A61 2.10114 -0.00014 -0.00008 -0.00047 -0.00055 2.10059 D1 -3.12049 -0.00011 -0.00195 -0.00139 -0.00334 -3.12383 D2 0.00001 -0.00014 -0.00167 -0.00104 -0.00271 -0.00270 D3 -0.00518 0.00015 0.00210 0.00010 0.00220 -0.00298 D4 3.13599 0.00004 0.00132 -0.00018 0.00115 3.13714 D5 3.11153 0.00005 -0.00061 0.00117 0.00056 3.11209 D6 1.02892 0.00002 -0.00048 0.00077 0.00030 1.02922 D7 -1.08780 0.00002 -0.00095 0.00132 0.00035 -1.08746 D8 -0.07219 0.00041 0.00285 0.00668 0.00954 -0.06265 D9 3.08290 0.00038 0.00153 0.00816 0.00968 3.09258 D10 -3.10356 -0.00005 -0.00132 -0.00733 -0.00865 -3.11222 D11 0.05152 -0.00008 -0.00264 -0.00586 -0.00851 0.04302 D12 1.40062 0.00001 -0.00121 -0.00420 -0.00541 1.39521 D13 -2.72166 -0.00003 -0.00019 -0.00443 -0.00462 -2.72628 D14 -0.74221 -0.00002 -0.00116 -0.00381 -0.00498 -0.74718 D15 -1.69185 0.00001 -0.00276 -0.00301 -0.00577 -1.69762 D16 0.46906 -0.00004 -0.00174 -0.00324 -0.00498 0.46408 D17 2.44850 -0.00003 -0.00272 -0.00262 -0.00534 2.44317 D18 0.05308 0.00003 -0.00038 -0.00014 -0.00053 0.05255 D19 -3.10484 0.00001 -0.00072 -0.00058 -0.00130 -3.10614 D20 -3.13436 0.00003 0.00104 -0.00124 -0.00021 -3.13457 D21 -0.00911 0.00001 0.00071 -0.00168 -0.00098 -0.01008 D22 3.10587 -0.00012 -0.00062 -0.00018 -0.00081 3.10506 D23 -0.03531 -0.00000 0.00012 0.00009 0.00022 -0.03508 D24 0.00913 -0.00012 -0.00202 0.00087 -0.00115 0.00797 D25 -3.13205 -0.00001 -0.00127 0.00115 -0.00012 -3.13217 D26 0.00122 0.00001 -0.00048 0.00185 0.00136 0.00258 D27 -3.13667 -0.00011 -0.00106 -0.00390 -0.00495 3.14156 D28 -3.11407 -0.00003 -0.00017 0.00080 0.00064 -3.11343 D29 0.01436 -0.00000 0.00113 -0.00063 0.00050 0.01486 D30 -0.00727 -0.00001 -0.00019 -0.00152 -0.00171 -0.00898 D31 3.13064 0.00011 0.00038 0.00418 0.00456 3.13520 D32 -0.00254 0.00000 0.00020 -0.00000 0.00020 -0.00234 D33 -3.13683 0.00002 0.00020 0.00198 0.00219 -3.13464 D34 3.11974 0.00001 -0.00157 0.00209 0.00052 3.12026 D35 -1.01572 0.00001 -0.00116 0.00237 0.00121 -1.01451 D36 0.98973 0.00000 -0.00112 0.00233 0.00121 0.99094 D37 -1.04994 -0.00004 -0.00176 0.00139 -0.00037 -1.05031 D38 1.09779 -0.00004 -0.00135 0.00167 0.00032 1.09811 D39 3.10323 -0.00004 -0.00131 0.00163 0.00032 3.10355 D40 1.00455 0.00005 -0.00134 0.00241 0.00107 1.00563 D41 -3.13090 0.00005 -0.00093 0.00270 0.00176 -3.12914 D42 -1.12545 0.00005 -0.00089 0.00265 0.00176 -1.12369 D43 1.50221 -0.00008 -0.01313 -0.01483 -0.02796 1.47425 D44 -1.61388 -0.00004 -0.01345 -0.01525 -0.02871 -1.64259 D45 -0.62404 -0.00009 -0.01402 -0.01540 -0.02942 -0.65345 D46 2.54306 -0.00005 -0.01434 -0.01582 -0.03017 2.51289 D47 -2.66232 -0.00006 -0.01361 -0.01512 -0.02873 -2.69104 D48 0.50478 -0.00002 -0.01393 -0.01554 -0.02948 0.47531 D49 -2.96674 0.00002 0.00913 0.00789 0.01702 -2.94972 D50 0.20165 0.00006 0.01002 0.00955 0.01957 0.22122 D51 1.21705 -0.00001 0.00870 0.00755 0.01626 1.23331 D52 -1.89774 0.00002 0.00959 0.00920 0.01880 -1.87894 D53 -0.87669 0.00004 0.00932 0.00800 0.01730 -0.85939 D54 2.29170 0.00007 0.01020 0.00965 0.01985 2.31155 D55 2.09061 0.00007 0.00028 0.00343 0.00371 2.09433 D56 -1.04759 -0.00004 -0.00024 -0.00183 -0.00207 -1.04966 D57 -2.14361 0.00004 0.00109 0.00293 0.00402 -2.13959 D58 1.00137 -0.00007 0.00057 -0.00233 -0.00176 0.99961 D59 -0.02532 0.00006 0.00062 0.00322 0.00384 -0.02148 D60 3.11967 -0.00004 0.00010 -0.00204 -0.00194 3.11773 D61 -0.96401 -0.00001 0.00344 0.00251 0.00595 -0.95806 D62 2.19676 0.00001 0.00383 0.00303 0.00685 2.20361 D63 1.14790 -0.00000 0.00319 0.00265 0.00584 1.15374 D64 -1.97451 0.00002 0.00358 0.00316 0.00674 -1.96777 D65 -3.05266 -0.00003 0.00371 0.00252 0.00623 -3.04643 D66 0.10812 -0.00001 0.00410 0.00303 0.00713 0.11525 D67 -0.01206 0.00006 0.00114 -0.00070 0.00044 -0.01162 D68 3.10511 0.00003 0.00032 -0.00223 -0.00191 3.10320 D69 -3.13949 0.00003 -0.00026 0.00084 0.00059 -3.13890 D70 -0.02231 -0.00000 -0.00108 -0.00068 -0.00177 -0.02408 D71 0.00487 0.00010 0.00088 0.00168 0.00255 0.00742 D72 3.12869 0.00008 0.00052 0.00120 0.00171 3.13041 D73 3.12303 0.00006 0.00118 0.00206 0.00324 3.12627 D74 -0.03633 0.00004 0.00082 0.00158 0.00240 -0.03393 D75 3.13260 -0.00003 -0.00042 -0.00054 -0.00096 3.13164 D76 -0.01665 -0.00004 -0.00042 -0.00262 -0.00304 -0.01969 D77 0.01652 0.00000 0.00041 0.00102 0.00143 0.01795 D78 -3.13272 -0.00002 0.00040 -0.00105 -0.00065 -3.13338 Item Value Threshold Converged? Maximum Force 0.000685 0.002500 YES RMS Force 0.000148 0.001667 YES Maximum Displacement 0.058911 0.010000 NO RMS Displacement 0.016762 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.776292 0.000000 3 N 6.853795 9.551363 0.000000 4 N 2.519476 5.875762 4.390674 0.000000 5 N 7.065001 9.249229 2.287606 4.894084 0.000000 6 N 5.741606 7.615138 4.108180 4.221663 2.383658 7 C 3.587416 1.409213 8.330898 4.594392 8.000584 8 C 2.824030 2.347054 7.733882 3.757027 7.828507 9 C 3.947553 7.150337 2.936785 1.484432 3.780815 10 C 8.164361 9.691791 4.714294 6.463363 2.429378 11 C 4.045079 4.950235 4.908048 2.517619 5.300438 12 C 6.848258 8.738454 3.513040 5.005345 1.335581 13 C 6.153469 8.690211 1.357762 3.814926 1.342220 14 C 1.750016 3.712578 6.472385 2.293914 6.680680 15 C 2.570655 4.675948 5.168811 1.400752 5.518891 16 C 4.749169 7.466701 2.444189 2.497090 2.404170 17 C 1.692588 6.017297 5.316980 1.327943 5.711774 18 C 4.577547 6.925532 3.651363 2.896148 2.703882 19 H 5.423826 0.969712 10.078190 6.534646 9.572969 20 H 7.853886 10.408989 1.010208 5.391707 2.428621 21 H 6.583897 9.464790 1.005725 4.114428 3.232551 22 H 3.288200 2.092500 8.592476 4.716342 8.143493 23 H 3.995793 2.093365 7.734198 4.437502 7.221001 24 H 2.923633 2.556342 8.555049 4.386529 8.765611 25 H 3.704580 2.546178 7.723013 4.107233 7.947261 26 H 4.194031 7.950062 3.088161 2.077878 4.203471 27 H 4.540482 7.311467 2.813347 2.078262 4.092024 28 H 8.356878 9.319354 5.386287 6.770030 3.147986 29 H 8.318258 10.033506 5.392503 6.838179 3.162448 30 H 8.990586 10.595518 4.647203 7.109700 2.514483 31 H 4.630426 5.501827 4.282859 2.805525 4.380311 32 H 4.602425 5.745400 4.737347 2.883341 5.574050 33 H 4.407228 4.180950 5.912226 3.412704 6.139654 34 H 2.472320 7.022196 5.295815 2.119587 5.743053 35 H 3.697909 6.082789 4.579892 2.554019 3.792524 6 7 8 9 10 6 N 0.000000 7 C 6.329500 0.000000 8 C 6.494769 1.539797 0.000000 9 C 3.804626 5.877506 5.106743 0.000000 10 C 2.429662 8.504939 8.763130 5.717620 0.000000 11 C 4.811704 3.993427 3.234607 2.988988 6.728619 12 C 1.347959 7.488427 7.559555 4.216859 1.500771 13 C 2.753176 7.425166 7.024980 2.545385 3.665283 14 C 5.473977 2.542109 1.499592 3.708887 7.816429 15 C 4.665203 3.495610 2.593503 2.545072 6.895968 16 C 2.409349 6.156007 5.735229 1.509892 4.207986 17 C 4.763189 4.713852 3.920834 2.458056 7.093941 18 C 1.331569 5.583896 5.499900 2.566725 3.638807 19 H 7.800336 1.954451 3.212723 7.772424 9.777705 20 H 4.621629 9.210792 8.661501 3.945346 4.710978 21 H 4.781774 8.272327 7.502730 2.658570 5.659387 22 H 6.277134 1.102516 2.174765 6.051688 8.512762 23 H 5.544969 1.102065 2.174302 5.539107 7.599876 24 H 7.422470 2.152070 1.095298 5.804479 9.743896 25 H 6.842338 2.152438 1.094463 5.293771 8.987279 26 H 4.405951 6.660452 5.811957 1.096957 6.212010 27 H 4.494637 6.152547 5.246771 1.095950 6.199195 28 H 2.730302 8.226500 8.631710 6.177662 1.095637 29 H 2.710403 8.813510 9.144960 6.181333 1.095327 30 H 3.343107 9.419674 9.591026 6.187023 1.090703 31 H 3.975761 4.484028 4.031013 2.877650 5.721901 32 H 5.509399 4.896366 3.917603 3.067695 7.282249 33 H 5.462320 3.451018 2.822370 4.058867 7.333444 34 H 4.934814 5.706280 4.968903 2.720147 7.151363 35 H 2.049282 4.704855 4.700176 2.810842 4.478276 11 12 13 14 15 11 C 0.000000 12 C 5.424131 0.000000 13 C 4.412030 2.299499 0.000000 14 C 2.575558 6.506436 5.784373 0.000000 15 C 1.497355 5.517596 4.552744 1.371076 0.000000 16 C 3.476615 2.707248 1.420411 4.442828 3.295911 17 C 3.686926 5.688020 4.704454 2.457479 2.294210 18 C 3.799707 2.271260 2.373768 4.334352 3.462762 19 H 5.623742 8.945845 9.133271 4.464007 5.381760 20 H 5.741421 3.761074 2.031525 7.437541 6.119597 21 H 4.704811 4.377748 2.095105 6.221420 4.922162 22 H 4.663998 7.530566 7.609523 2.800946 3.877082 23 H 3.561507 6.657141 6.765378 2.781040 3.330476 24 H 4.165424 8.516274 7.901806 2.144202 3.391599 25 H 2.913181 7.784754 7.123160 2.132273 2.776746 26 H 3.989409 4.737340 2.955935 4.347456 3.363523 27 H 2.675053 4.726495 2.802391 3.985771 2.697387 28 H 6.703153 2.139504 4.296844 7.847124 6.990028 29 H 7.391528 2.139014 4.307422 8.171784 7.366736 30 H 7.309435 2.145413 3.855393 8.608804 7.588475 31 H 1.094744 4.472926 3.652292 3.315271 2.150834 32 H 1.096708 5.939176 4.551177 3.250149 2.155003 33 H 1.090670 6.138071 5.372188 2.715019 2.134583 34 H 4.621631 5.771219 4.754297 3.527268 3.314868 35 H 3.648812 3.243836 3.382018 3.570245 2.989071 16 17 18 19 20 16 C 0.000000 17 C 3.360941 0.000000 18 C 1.392399 3.492732 0.000000 19 H 7.936726 6.652110 7.253775 0.000000 20 H 3.333196 6.318299 4.404943 10.906389 0.000000 21 H 2.724684 5.038420 4.082696 10.072170 1.729797 22 H 6.280602 4.555709 5.568393 2.348061 9.493095 23 H 5.588017 4.780379 4.932896 2.369377 8.557159 24 H 6.577684 4.297319 6.382146 3.449308 9.509744 25 H 5.948747 4.548269 5.863295 3.455460 8.606850 26 H 2.179885 2.541274 3.229021 8.594549 4.064560 27 H 2.167671 3.226034 3.349937 7.992697 3.766483 28 H 4.691992 7.457277 3.975070 9.325673 5.412030 29 H 4.698136 7.283040 3.964935 10.072072 5.434973 30 H 4.709624 7.810609 4.415278 10.715049 4.410828 31 H 2.883235 4.043870 3.137661 6.041095 5.041664 32 H 3.811018 4.090003 4.461446 6.489449 5.537552 33 H 4.454282 4.427672 4.573402 4.849763 6.697515 34 H 3.541025 1.081221 3.739848 7.621599 6.266441 35 H 2.158609 2.894826 1.089651 6.401040 5.404295 21 22 23 24 25 21 H 0.000000 22 H 8.568589 0.000000 23 H 7.780177 1.777536 0.000000 24 H 8.247216 2.502574 3.066167 0.000000 25 H 7.453708 3.066397 2.512763 1.751803 0.000000 26 H 2.664058 6.727420 6.428084 6.373971 6.079502 27 H 2.308730 6.501865 5.802975 5.955607 5.211315 28 H 6.299715 8.285075 7.251178 9.649683 8.808052 29 H 6.311605 8.685860 7.959804 10.075837 9.484936 30 H 5.643447 9.484772 8.505208 10.582129 9.744931 31 H 4.284001 5.081614 3.817103 5.039225 3.796054 32 H 4.352552 5.598255 4.570672 4.701413 3.445612 33 H 5.743844 4.311716 3.014945 3.789396 2.242446 34 H 5.020587 5.436071 5.765994 5.270200 5.622207 35 H 4.864070 4.573766 4.152948 5.531286 5.212728 26 27 28 29 30 26 H 0.000000 27 H 1.759278 0.000000 28 H 6.813481 6.598992 0.000000 29 H 6.565708 6.805860 1.759440 0.000000 30 H 6.617163 6.554361 1.785743 1.786771 0.000000 31 H 3.966718 2.645292 5.667089 6.445192 6.277594 32 H 3.944969 2.389407 7.336364 8.005674 7.738229 33 H 5.051429 3.755675 7.160097 8.005009 7.955324 34 H 2.379387 3.607015 7.651244 7.233281 7.821847 35 H 3.462435 3.672218 4.686573 4.671299 5.354834 31 32 33 34 35 31 H 0.000000 32 H 1.776940 0.000000 33 H 1.767717 1.765306 0.000000 34 H 4.864239 4.935552 5.439848 0.000000 35 H 3.221073 4.460025 4.301830 3.279968 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.610691 -1.186293 -1.501998 2 8 0 4.990580 2.313872 0.711132 3 7 0 -3.659036 -1.705623 1.217436 4 7 0 0.508349 -1.391369 -0.128732 5 7 0 -4.040841 0.359231 0.309831 6 7 0 -2.403582 1.554500 -0.944179 7 6 0 3.831945 1.770899 0.120686 8 6 0 3.782458 0.305270 0.590214 9 6 0 -0.889095 -1.727981 0.241919 10 6 0 -4.606241 2.529045 -0.625105 11 6 0 0.936910 -0.194995 2.044613 12 6 0 -3.629546 1.411565 -0.402354 13 6 0 -3.177252 -0.647276 0.516504 14 6 0 2.587339 -0.445376 0.083263 15 6 0 1.372355 -0.647932 0.685456 16 6 0 -1.852508 -0.589307 0.007331 17 6 0 1.021976 -1.735496 -1.303975 18 6 0 -1.551461 0.554515 -0.727392 19 1 0 5.088965 3.235799 0.427032 20 1 0 -4.600913 -1.636109 1.575982 21 1 0 -3.114995 -2.514630 1.464437 22 1 0 3.868373 1.806813 -0.980642 23 1 0 2.915132 2.293322 0.438609 24 1 0 4.707541 -0.188963 0.274567 25 1 0 3.786326 0.292694 1.684597 26 1 0 -1.151148 -2.625145 -0.332310 27 1 0 -0.865010 -2.025127 1.296543 28 1 0 -4.212686 3.460395 -0.203062 29 1 0 -4.741625 2.699348 -1.698609 30 1 0 -5.568545 2.298862 -0.166171 31 1 0 0.003619 0.374787 1.991861 32 1 0 0.784785 -1.045267 2.720382 33 1 0 1.698613 0.447188 2.488429 34 1 0 0.471945 -2.302762 -2.042024 35 1 0 -0.561574 0.683768 -1.164149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6423019 0.1907909 0.1720308 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1433.1375021229 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70441139 A.U. after 10 cycles Convg = 0.9890D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000618230 RMS 0.000127037 Step number 9 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 8.96D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00078 0.00232 0.00892 0.00960 0.01125 Eigenvalues --- 0.01188 0.01363 0.01431 0.01452 0.01638 Eigenvalues --- 0.01719 0.01804 0.02001 0.02022 0.02100 Eigenvalues --- 0.02164 0.02213 0.02290 0.02567 0.03020 Eigenvalues --- 0.03488 0.04071 0.04509 0.05139 0.05472 Eigenvalues --- 0.05577 0.05959 0.06566 0.07277 0.07469 Eigenvalues --- 0.07527 0.07764 0.09586 0.10328 0.10999 Eigenvalues --- 0.13074 0.13330 0.13472 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16014 0.16029 Eigenvalues --- 0.16076 0.16129 0.16183 0.16583 0.22047 Eigenvalues --- 0.22332 0.22559 0.23306 0.24225 0.24514 Eigenvalues --- 0.24825 0.24983 0.24996 0.25004 0.25005 Eigenvalues --- 0.25120 0.25189 0.27014 0.28301 0.31214 Eigenvalues --- 0.32374 0.33079 0.33981 0.34289 0.34446 Eigenvalues --- 0.34500 0.34531 0.34553 0.34642 0.34675 Eigenvalues --- 0.34705 0.34710 0.34719 0.34762 0.34786 Eigenvalues --- 0.35033 0.36345 0.38339 0.40934 0.41717 Eigenvalues --- 0.42208 0.43207 0.44092 0.46675 0.50389 Eigenvalues --- 0.51314 0.51519 0.52690 0.53162 0.53998 Eigenvalues --- 0.55793 0.61161 0.63815 0.726331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.65789 -0.09228 -0.98052 0.17884 0.16737 DIIS coeff's: 0.13018 -0.05478 -0.00581 -0.00091 Cosine: 0.772 > 0.500 Length: 1.385 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02328023 RMS(Int)= 0.00026865 Iteration 2 RMS(Cart)= 0.00044934 RMS(Int)= 0.00003772 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003772 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30705 -0.00008 -0.00022 0.00016 -0.00006 3.30699 R2 3.19853 -0.00022 -0.00076 0.00003 -0.00074 3.19779 R3 2.66303 0.00006 0.00102 0.00006 0.00108 2.66411 R4 1.83249 -0.00002 -0.00012 0.00007 -0.00005 1.83244 R5 2.56580 0.00044 0.00099 -0.00034 0.00065 2.56645 R6 1.90902 0.00061 -0.00008 0.00043 0.00035 1.90936 R7 1.90055 0.00057 0.00030 0.00021 0.00051 1.90106 R8 2.80517 -0.00005 -0.00135 -0.00000 -0.00135 2.80382 R9 2.64704 0.00032 -0.00016 0.00025 0.00009 2.64713 R10 2.50945 0.00019 -0.00006 0.00050 0.00044 2.50989 R11 2.52388 -0.00013 -0.00068 0.00008 -0.00060 2.52328 R12 2.53643 0.00002 -0.00028 0.00031 0.00002 2.53645 R13 2.54727 0.00022 0.00052 0.00015 0.00067 2.54794 R14 2.51630 0.00009 -0.00039 0.00019 -0.00020 2.51610 R15 2.90979 -0.00002 -0.00047 -0.00034 -0.00081 2.90899 R16 2.08345 0.00000 0.00005 -0.00003 0.00002 2.08347 R17 2.08260 -0.00001 -0.00036 0.00018 -0.00018 2.08242 R18 2.83382 0.00032 0.00074 -0.00004 0.00069 2.83451 R19 2.06981 -0.00001 0.00014 0.00006 0.00019 2.07001 R20 2.06823 -0.00002 -0.00009 -0.00032 -0.00041 2.06782 R21 2.85328 0.00020 0.00128 0.00004 0.00132 2.85460 R22 2.07295 -0.00004 0.00010 -0.00018 -0.00008 2.07287 R23 2.07105 -0.00003 0.00002 -0.00012 -0.00010 2.07094 R24 2.83605 0.00026 0.00056 -0.00011 0.00045 2.83650 R25 2.07045 0.00006 0.00017 -0.00006 0.00011 2.07057 R26 2.06987 0.00002 0.00017 -0.00003 0.00014 2.07001 R27 2.06113 -0.00002 0.00015 -0.00012 0.00003 2.06116 R28 2.82959 0.00011 0.00034 -0.00009 0.00025 2.82984 R29 2.06877 -0.00003 0.00012 -0.00024 -0.00012 2.06865 R30 2.07248 -0.00002 0.00010 -0.00006 0.00004 2.07252 R31 2.06107 0.00004 0.00001 -0.00005 -0.00004 2.06103 R32 2.68419 -0.00004 -0.00009 -0.00026 -0.00036 2.68383 R33 2.59096 0.00001 0.00007 0.00007 0.00014 2.59110 R34 2.63125 -0.00002 0.00010 0.00032 0.00042 2.63167 R35 2.04321 0.00043 0.00058 0.00012 0.00070 2.04391 R36 2.05914 0.00062 0.00060 0.00039 0.00099 2.06013 A1 1.58967 0.00025 0.00070 -0.00035 0.00036 1.59003 A2 1.90390 0.00008 0.00015 -0.00022 -0.00007 1.90383 A3 2.04927 -0.00009 0.00087 -0.00014 0.00044 2.04971 A4 2.16742 0.00012 0.00034 0.00092 0.00098 2.16840 A5 2.06297 0.00000 0.00047 0.00068 0.00086 2.06383 A6 2.16023 0.00005 0.00053 -0.00006 0.00047 2.16070 A7 2.12508 -0.00003 -0.00052 0.00020 -0.00033 2.12475 A8 1.99696 -0.00002 0.00000 -0.00011 -0.00010 1.99685 A9 2.06555 -0.00009 -0.00013 0.00017 0.00004 2.06560 A10 2.02300 -0.00025 -0.00100 -0.00002 -0.00102 2.02197 A11 1.83942 -0.00017 -0.00102 -0.00014 -0.00116 1.83826 A12 1.95932 0.00004 -0.00082 0.00018 -0.00064 1.95868 A13 1.96109 0.00004 -0.00070 0.00060 -0.00011 1.96098 A14 1.91417 0.00009 0.00187 -0.00063 0.00125 1.91542 A15 1.91400 0.00005 0.00024 0.00006 0.00030 1.91430 A16 1.87571 -0.00004 0.00051 -0.00010 0.00040 1.87612 A17 1.98121 0.00026 0.00074 0.00088 0.00163 1.98283 A18 1.89070 -0.00013 0.00084 -0.00043 0.00041 1.89111 A19 1.89202 -0.00005 -0.00022 -0.00049 -0.00071 1.89131 A20 1.92817 -0.00007 -0.00028 -0.00052 -0.00081 1.92736 A21 1.91251 -0.00010 -0.00091 0.00021 -0.00069 1.91182 A22 1.85458 0.00006 -0.00022 0.00031 0.00009 1.85467 A23 1.97237 0.00004 -0.00037 0.00066 0.00029 1.97267 A24 1.85422 0.00001 0.00034 -0.00043 -0.00008 1.85414 A25 1.85571 -0.00005 0.00070 -0.00054 0.00016 1.85586 A26 1.96387 -0.00006 0.00082 -0.00049 0.00032 1.96419 A27 1.94766 0.00002 -0.00077 0.00018 -0.00060 1.94705 A28 1.86214 0.00003 -0.00067 0.00060 -0.00009 1.86205 A29 1.91985 0.00010 0.00101 -0.00034 0.00067 1.92052 A30 1.91950 -0.00006 0.00046 -0.00054 -0.00008 1.91942 A31 1.93327 -0.00006 0.00017 -0.00024 -0.00007 1.93320 A32 1.86477 -0.00006 -0.00067 0.00011 -0.00056 1.86421 A33 1.91159 0.00001 -0.00046 0.00053 0.00007 1.91165 A34 1.91362 0.00007 -0.00054 0.00049 -0.00005 1.91357 A35 1.94080 0.00004 0.00044 -0.00054 -0.00011 1.94069 A36 1.94457 0.00001 0.00065 -0.00042 0.00023 1.94479 A37 1.92237 -0.00009 -0.00079 0.00043 -0.00036 1.92201 A38 1.89121 -0.00002 -0.00050 0.00042 -0.00008 1.89113 A39 1.88445 0.00004 -0.00000 0.00004 0.00004 1.88449 A40 1.87825 0.00002 0.00019 0.00010 0.00029 1.87854 A41 2.18704 0.00020 0.00079 -0.00023 0.00056 2.18760 A42 2.05491 -0.00012 -0.00055 0.00035 -0.00020 2.05470 A43 2.04124 -0.00008 -0.00024 -0.00011 -0.00035 2.04088 A44 2.02162 -0.00006 0.00027 -0.00051 -0.00024 2.02137 A45 2.15054 0.00002 -0.00012 0.00044 0.00032 2.15085 A46 2.11095 0.00004 -0.00013 0.00010 -0.00005 2.11090 A47 2.10311 0.00008 0.00012 -0.00050 -0.00038 2.10272 A48 1.92532 -0.00010 -0.00082 0.00054 -0.00026 1.92506 A49 2.25454 0.00003 0.00068 0.00001 0.00069 2.25523 A50 2.10455 0.00001 -0.00076 0.00016 -0.00061 2.10394 A51 1.94949 0.00000 0.00044 -0.00037 0.00008 1.94957 A52 2.22899 -0.00001 0.00035 0.00019 0.00053 2.22952 A53 2.10438 0.00008 0.00236 -0.00004 0.00232 2.10670 A54 2.16946 -0.00008 -0.00237 0.00026 -0.00211 2.16735 A55 2.00901 0.00000 -0.00005 -0.00021 -0.00027 2.00874 A56 1.96330 -0.00013 -0.00036 0.00028 -0.00007 1.96323 A57 2.17471 0.00019 -0.00024 0.00034 0.00011 2.17482 A58 2.14517 -0.00006 0.00058 -0.00062 -0.00004 2.14514 A59 2.17058 0.00010 0.00052 0.00020 0.00071 2.17129 A60 2.01198 -0.00002 0.00062 -0.00059 0.00003 2.01201 A61 2.10059 -0.00008 -0.00115 0.00041 -0.00074 2.09985 D1 -3.12383 -0.00003 -0.00161 -0.00215 -0.00376 -3.12759 D2 -0.00270 -0.00004 -0.00175 0.00018 -0.00157 -0.00427 D3 -0.00298 0.00006 0.00215 -0.00019 0.00196 -0.00102 D4 3.13714 -0.00000 -0.00022 0.00076 0.00055 3.13769 D5 3.11209 0.00006 0.00094 0.00324 0.00418 3.11627 D6 1.02922 0.00004 -0.00026 0.00398 0.00374 1.03295 D7 -1.08746 0.00004 0.00022 0.00355 0.00376 -1.08370 D8 -0.06265 0.00034 0.01095 0.00949 0.02045 -0.04220 D9 3.09258 0.00029 0.01009 0.00781 0.01790 3.11048 D10 -3.11222 -0.00013 -0.00744 -0.00954 -0.01699 -3.12920 D11 0.04302 -0.00017 -0.00831 -0.01122 -0.01954 0.02348 D12 1.39521 0.00000 -0.00613 -0.00173 -0.00786 1.38735 D13 -2.72628 -0.00004 -0.00509 -0.00224 -0.00733 -2.73360 D14 -0.74718 -0.00002 -0.00540 -0.00199 -0.00740 -0.75458 D15 -1.69762 -0.00000 -0.00642 -0.00245 -0.00887 -1.70649 D16 0.46408 -0.00004 -0.00539 -0.00295 -0.00834 0.45574 D17 2.44317 -0.00002 -0.00570 -0.00271 -0.00840 2.43476 D18 0.05255 0.00002 -0.00068 0.00051 -0.00017 0.05237 D19 -3.10614 0.00003 0.00040 -0.00069 -0.00029 -3.10644 D20 -3.13457 0.00003 -0.00041 0.00118 0.00076 -3.13381 D21 -0.01008 0.00003 0.00066 -0.00002 0.00064 -0.00944 D22 3.10506 -0.00006 -0.00175 0.00081 -0.00094 3.10412 D23 -0.03508 -0.00000 0.00056 -0.00013 0.00044 -0.03464 D24 0.00797 -0.00006 -0.00203 0.00016 -0.00187 0.00610 D25 -3.13217 -0.00001 0.00028 -0.00078 -0.00050 -3.13266 D26 0.00258 -0.00006 -0.00183 -0.00048 -0.00231 0.00028 D27 3.14156 0.00006 -0.00048 0.00033 -0.00014 3.14142 D28 -3.11343 -0.00002 0.00112 -0.00124 -0.00011 -3.11354 D29 0.01486 0.00002 0.00198 0.00040 0.00238 0.01724 D30 -0.00898 0.00005 0.00103 0.00000 0.00103 -0.00795 D31 3.13520 -0.00007 -0.00032 -0.00080 -0.00112 3.13409 D32 -0.00234 -0.00000 -0.00043 0.00058 0.00015 -0.00219 D33 -3.13464 -0.00004 0.00063 -0.00083 -0.00021 -3.13485 D34 3.12026 0.00000 -0.00068 0.00138 0.00071 3.12096 D35 -1.01451 -0.00000 0.00008 0.00099 0.00107 -1.01343 D36 0.99094 -0.00002 0.00014 0.00088 0.00102 0.99196 D37 -1.05031 -0.00000 -0.00124 0.00118 -0.00006 -1.05037 D38 1.09811 -0.00001 -0.00049 0.00079 0.00031 1.09841 D39 3.10355 -0.00002 -0.00043 0.00068 0.00025 3.10381 D40 1.00563 0.00003 0.00063 0.00073 0.00135 1.00698 D41 -3.12914 0.00002 0.00139 0.00033 0.00172 -3.12742 D42 -1.12369 0.00001 0.00145 0.00022 0.00167 -1.12203 D43 1.47425 -0.00006 -0.02901 -0.00918 -0.03818 1.43607 D44 -1.64259 -0.00005 -0.02881 -0.01200 -0.04082 -1.68340 D45 -0.65345 -0.00003 -0.03042 -0.00885 -0.03927 -0.69272 D46 2.51289 -0.00002 -0.03022 -0.01168 -0.04190 2.47099 D47 -2.69104 -0.00001 -0.02944 -0.00905 -0.03849 -2.72954 D48 0.47531 -0.00000 -0.02925 -0.01188 -0.04113 0.43418 D49 -2.94972 0.00001 0.01709 0.00542 0.02250 -2.92722 D50 0.22122 0.00002 0.01976 0.00530 0.02506 0.24628 D51 1.23331 0.00001 0.01629 0.00586 0.02216 1.25547 D52 -1.87894 0.00002 0.01897 0.00575 0.02472 -1.85421 D53 -0.85939 -0.00001 0.01718 0.00531 0.02248 -0.83691 D54 2.31155 0.00000 0.01985 0.00519 0.02504 2.33659 D55 2.09433 -0.00001 0.00064 0.00076 0.00140 2.09572 D56 -1.04966 0.00009 0.00187 0.00150 0.00337 -1.04628 D57 -2.13959 -0.00006 0.00069 0.00038 0.00107 -2.13853 D58 0.99961 0.00004 0.00193 0.00112 0.00305 1.00265 D59 -0.02148 -0.00005 0.00044 0.00048 0.00091 -0.02056 D60 3.11773 0.00005 0.00167 0.00122 0.00289 3.12062 D61 -0.95806 -0.00001 0.00723 -0.00073 0.00650 -0.95156 D62 2.20361 -0.00002 0.00597 0.00068 0.00665 2.21026 D63 1.15374 0.00000 0.00734 -0.00085 0.00649 1.16022 D64 -1.96777 -0.00001 0.00607 0.00056 0.00664 -1.96114 D65 -3.04643 -0.00002 0.00747 -0.00071 0.00676 -3.03967 D66 0.11525 -0.00003 0.00621 0.00070 0.00691 0.12216 D67 -0.01162 0.00007 0.00198 0.00176 0.00375 -0.00787 D68 3.10320 0.00007 -0.00050 0.00187 0.00137 3.10457 D69 -3.13890 0.00002 0.00107 0.00000 0.00108 -3.13783 D70 -0.02408 0.00002 -0.00141 0.00011 -0.00130 -0.02538 D71 0.00742 0.00001 0.00096 -0.00012 0.00083 0.00825 D72 3.13041 0.00002 0.00212 -0.00143 0.00069 3.13109 D73 3.12627 0.00000 0.00079 0.00246 0.00325 3.12952 D74 -0.03393 0.00001 0.00195 0.00116 0.00310 -0.03083 D75 3.13164 -0.00003 -0.00187 -0.00052 -0.00238 3.12926 D76 -0.01969 0.00001 -0.00297 0.00096 -0.00201 -0.02169 D77 0.01795 -0.00003 0.00064 -0.00063 0.00001 0.01796 D78 -3.13338 0.00001 -0.00046 0.00085 0.00038 -3.13299 Item Value Threshold Converged? Maximum Force 0.000618 0.002500 YES RMS Force 0.000127 0.001667 YES Maximum Displacement 0.083586 0.010000 NO RMS Displacement 0.023343 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.762136 0.000000 3 N 6.857593 9.552559 0.000000 4 N 2.519258 5.883829 4.389695 0.000000 5 N 7.066511 9.258846 2.287736 4.892599 0.000000 6 N 5.741729 7.643120 4.109091 4.222228 2.384037 7 C 3.566078 1.409784 8.342828 4.605927 8.019030 8 C 2.824003 2.346117 7.716815 3.757733 7.816385 9 C 3.946486 7.164128 2.940420 1.483718 3.782460 10 C 8.164984 9.710113 4.714181 6.462455 2.429173 11 C 4.045151 4.977250 4.874877 2.517337 5.276484 12 C 6.848904 8.756939 3.512971 5.004448 1.335265 13 C 6.155537 8.699149 1.358108 3.813772 1.342232 14 C 1.749982 3.713201 6.460939 2.294077 6.671559 15 C 2.570455 4.688789 5.153084 1.400801 5.506986 16 C 4.750737 7.483758 2.444534 2.497323 2.403983 17 C 1.692199 6.014663 5.328345 1.328176 5.719347 18 C 4.578298 6.953953 3.651742 2.897640 2.703434 19 H 5.404276 0.969687 10.092361 6.546773 9.596984 20 H 7.857807 10.413604 1.010392 5.391722 2.428704 21 H 6.588500 9.470853 1.005997 4.115383 3.233345 22 H 3.258951 2.092567 8.622753 4.732011 8.188597 23 H 3.968749 2.093715 7.757519 4.455656 7.242252 24 H 2.935653 2.554912 8.531161 4.382097 8.755260 25 H 3.710812 2.544603 7.685758 4.103968 7.907927 26 H 4.191874 7.958343 3.110710 2.077169 4.211873 27 H 4.538954 7.332155 2.801405 2.077722 4.089159 28 H 8.347776 9.331880 5.387283 6.765415 3.148713 29 H 8.328293 10.064736 5.392013 6.842064 3.161909 30 H 8.991754 10.607012 4.646789 7.108165 2.514248 31 H 4.630610 5.539512 4.239925 2.802637 4.349032 32 H 4.602038 5.766065 4.707109 2.885684 5.555933 33 H 4.407454 4.212219 5.874095 3.412124 6.108356 34 H 2.472327 7.017881 5.319290 2.120089 5.759295 35 H 3.696802 6.121656 4.580453 2.556473 3.792625 6 7 8 9 10 6 N 0.000000 7 C 6.361194 0.000000 8 C 6.500180 1.539370 0.000000 9 C 3.804672 5.896286 5.107168 0.000000 10 C 2.429900 8.529372 8.757045 5.718368 0.000000 11 C 4.813288 4.030798 3.236377 2.988523 6.714669 12 C 1.348311 7.513254 7.554829 4.217368 1.501011 13 C 2.753739 7.442810 7.014050 2.547515 3.665207 14 C 5.476004 2.543410 1.499959 3.708512 7.810930 15 C 4.666836 3.514996 2.594327 2.544798 6.889011 16 C 2.409905 6.179302 5.734175 1.510591 4.208001 17 C 4.764286 4.709983 3.921194 2.457395 7.098841 18 C 1.331462 5.616267 5.508844 2.566112 3.638545 19 H 7.840690 1.954889 3.211929 7.793431 9.811719 20 H 4.622484 9.226349 8.646047 3.949670 4.710385 21 H 4.783494 8.288057 7.491377 2.663341 5.659984 22 H 6.337169 1.102527 2.175317 6.076635 8.571164 23 H 5.570057 1.101970 2.174076 5.568825 7.617499 24 H 7.436804 2.152074 1.095400 5.796698 9.747194 25 H 6.821824 2.151373 1.094244 5.287589 8.949040 26 H 4.399553 6.671487 5.812545 1.096914 6.212718 27 H 4.500062 6.179761 5.249029 1.095895 6.200895 28 H 2.729701 8.245046 8.618559 6.178703 1.095696 29 H 2.711639 8.848282 9.152056 6.181933 1.095401 30 H 3.343441 9.439395 9.578739 6.188148 1.090718 31 H 3.977358 4.531867 4.036862 2.872440 5.705506 32 H 5.515265 4.927238 3.914548 3.072364 7.273728 33 H 5.459103 3.492675 2.824985 4.057809 7.311091 34 H 4.935680 5.700025 4.969576 2.719661 7.161583 35 H 2.049633 4.745379 4.722011 2.808582 4.478834 11 12 13 14 15 11 C 0.000000 12 C 5.411432 0.000000 13 C 4.388567 2.299267 0.000000 14 C 2.576077 6.501805 5.776202 0.000000 15 C 1.497487 5.511324 4.541298 1.371150 0.000000 16 C 3.468845 2.707029 1.420222 4.441320 3.292659 17 C 3.686982 5.692529 4.712367 2.457616 2.294368 18 C 3.806445 2.270740 2.373593 4.339500 3.468021 19 H 5.661744 8.978629 9.154971 4.465239 5.400036 20 H 5.712331 3.760852 2.032250 7.427599 6.106343 21 H 4.680996 4.378426 2.096180 6.214455 4.911852 22 H 4.706304 7.585019 7.647998 2.803640 3.900914 23 H 3.621909 6.678954 6.790002 2.783433 3.360536 24 H 4.151372 8.518081 7.888717 2.144022 3.383650 25 H 2.899734 7.751461 7.090187 2.131930 2.769938 26 H 3.990984 4.737682 2.967470 4.347349 3.364194 27 H 2.679602 4.727853 2.797184 3.986879 2.699631 28 H 6.690140 2.140241 4.297730 7.834910 6.979701 29 H 7.385773 2.139224 4.307066 8.176888 7.367961 30 H 7.287072 2.145586 3.855187 8.599565 7.577182 31 H 1.094681 4.456670 3.620133 3.317362 2.150826 32 H 1.096729 5.932114 4.533152 3.248688 2.155295 33 H 1.090649 6.118431 5.343872 2.715716 2.134423 34 H 4.621906 5.780479 4.770677 3.527775 3.315372 35 H 3.671956 3.244080 3.382099 3.584738 3.005418 16 17 18 19 20 16 C 0.000000 17 C 3.365192 0.000000 18 C 1.392619 3.492821 0.000000 19 H 7.964009 6.648881 7.292171 0.000000 20 H 3.334006 6.329107 4.405455 10.925184 0.000000 21 H 2.726012 5.048683 4.084050 10.089998 1.730636 22 H 6.320770 4.551542 5.622517 2.349263 9.527806 23 H 5.616882 4.775845 4.963011 2.368373 8.584820 24 H 6.575284 4.299845 6.396259 3.449080 9.486834 25 H 5.930091 4.549853 5.851520 3.452861 8.570260 26 H 2.180696 2.538530 3.220124 8.607322 4.084138 27 H 2.167818 3.223599 3.355640 8.022847 3.759389 28 H 4.692231 7.454831 3.974332 9.354840 5.415609 29 H 4.698657 7.293440 3.965768 10.117958 5.430990 30 H 4.709476 7.817653 4.414949 10.742974 4.409694 31 H 2.870033 4.042356 3.144173 6.093370 5.003695 32 H 3.808642 4.091492 4.471605 6.521465 5.511946 33 H 4.443630 4.427547 4.576804 4.892042 6.662388 34 H 3.548200 1.081590 3.737635 7.615695 6.288105 35 H 2.158793 2.887771 1.090176 6.447121 5.405156 21 22 23 24 25 21 H 0.000000 22 H 8.596427 0.000000 23 H 7.811051 1.777732 0.000000 24 H 8.224506 2.503779 3.066219 0.000000 25 H 7.428631 3.066166 2.511220 1.751769 0.000000 26 H 2.687005 6.740125 6.448253 6.366951 6.079238 27 H 2.297650 6.531899 5.849273 5.941560 5.209471 28 H 6.303445 8.338346 7.262866 9.646024 8.762023 29 H 6.309920 8.755702 7.982502 10.096070 9.460113 30 H 5.643575 9.538813 8.520636 10.577285 9.699213 31 H 4.251933 5.140963 3.887270 5.033901 3.780016 32 H 4.330827 5.629951 4.628796 4.674726 3.435778 33 H 5.717395 4.356286 3.081247 3.776471 2.225089 34 H 5.039938 5.428384 5.757895 5.274349 5.624935 35 H 4.865444 4.633482 4.187260 5.560026 5.217069 26 27 28 29 30 26 H 0.000000 27 H 1.759141 0.000000 28 H 6.813575 6.605070 0.000000 29 H 6.562996 6.806615 1.759181 0.000000 30 H 6.622222 6.553423 1.785846 1.786814 0.000000 31 H 3.962141 2.645888 5.654835 6.436689 6.251135 32 H 3.953243 2.398212 7.330563 8.003098 7.721380 33 H 5.052875 3.760760 7.137183 7.993149 7.923020 34 H 2.375050 3.603340 7.653353 7.246798 7.837164 35 H 3.445998 3.680429 4.686251 4.673302 5.355309 31 32 33 34 35 31 H 0.000000 32 H 1.776857 0.000000 33 H 1.767672 1.765494 0.000000 34 H 4.862253 4.937892 5.439916 0.000000 35 H 3.246670 4.482804 4.324118 3.263927 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.616051 -1.167936 -1.499271 2 8 0 5.007496 2.298471 0.724003 3 7 0 -3.652834 -1.700906 1.229026 4 7 0 0.506024 -1.390429 -0.140986 5 7 0 -4.037938 0.363465 0.321391 6 7 0 -2.411531 1.551249 -0.954384 7 6 0 3.855737 1.760563 0.114415 8 6 0 3.772790 0.306615 0.613228 9 6 0 -0.892140 -1.734184 0.217328 10 6 0 -4.607553 2.533063 -0.610953 11 6 0 0.916290 -0.209933 2.044214 12 6 0 -3.631917 1.412388 -0.398219 13 6 0 -3.175643 -0.645933 0.519252 14 6 0 2.581053 -0.440257 0.091859 15 6 0 1.362646 -0.650809 0.684485 16 6 0 -1.856596 -0.592917 -0.004520 17 6 0 1.028740 -1.724830 -1.315291 18 6 0 -1.560548 0.548910 -0.744773 19 1 0 5.125365 3.213885 0.426654 20 1 0 -4.596396 -1.634519 1.584240 21 1 0 -3.113715 -2.518376 1.459515 22 1 0 3.921656 1.773624 -0.986062 23 1 0 2.939349 2.303008 0.397829 24 1 0 4.698681 -0.207426 0.333249 25 1 0 3.747499 0.318345 1.707116 26 1 0 -1.149929 -2.623037 -0.371491 27 1 0 -0.873155 -2.046997 1.267458 28 1 0 -4.205261 3.464614 -0.197524 29 1 0 -4.756877 2.700733 -1.683097 30 1 0 -5.564397 2.307679 -0.138388 31 1 0 -0.021768 0.351705 1.990019 32 1 0 0.768363 -1.065444 2.714314 33 1 0 1.670033 0.436548 2.495267 34 1 0 0.485190 -2.288634 -2.061291 35 1 0 -0.574646 0.673797 -1.192975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6436823 0.1903363 0.1719460 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.9500357057 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70443652 A.U. after 10 cycles Convg = 0.9847D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000405028 RMS 0.000083153 Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 1.23D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00043 0.00232 0.00897 0.00920 0.01107 Eigenvalues --- 0.01185 0.01249 0.01451 0.01458 0.01591 Eigenvalues --- 0.01645 0.01795 0.01976 0.02005 0.02036 Eigenvalues --- 0.02163 0.02210 0.02283 0.02741 0.03159 Eigenvalues --- 0.03512 0.04070 0.04833 0.05139 0.05469 Eigenvalues --- 0.05577 0.06023 0.06663 0.07275 0.07466 Eigenvalues --- 0.07527 0.07741 0.09612 0.10336 0.11020 Eigenvalues --- 0.13089 0.13337 0.13469 0.15906 0.15993 Eigenvalues --- 0.15999 0.16000 0.16004 0.16013 0.16025 Eigenvalues --- 0.16051 0.16083 0.16327 0.16460 0.21826 Eigenvalues --- 0.22341 0.22410 0.23268 0.24199 0.24802 Eigenvalues --- 0.24886 0.24984 0.24995 0.25004 0.25051 Eigenvalues --- 0.25149 0.25721 0.27040 0.28498 0.31348 Eigenvalues --- 0.32276 0.33750 0.33968 0.34290 0.34496 Eigenvalues --- 0.34515 0.34540 0.34549 0.34643 0.34676 Eigenvalues --- 0.34706 0.34711 0.34722 0.34762 0.34933 Eigenvalues --- 0.35049 0.35960 0.39839 0.40900 0.42149 Eigenvalues --- 0.42494 0.43486 0.44188 0.45239 0.50434 Eigenvalues --- 0.51287 0.51461 0.52375 0.53354 0.53796 Eigenvalues --- 0.55907 0.61281 0.63776 0.651191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.459 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.56593 -0.15913 -0.28060 -0.12620 Cosine: 0.515 > 0.500 Length: 2.032 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.03348948 RMS(Int)= 0.00059798 Iteration 2 RMS(Cart)= 0.00093051 RMS(Int)= 0.00009008 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00009008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30699 0.00003 0.00004 0.00023 0.00026 3.30725 R2 3.19779 -0.00004 -0.00043 -0.00023 -0.00065 3.19714 R3 2.66411 -0.00022 0.00116 -0.00032 0.00084 2.66495 R4 1.83244 0.00002 -0.00004 0.00002 -0.00002 1.83242 R5 2.56645 0.00000 0.00040 0.00000 0.00040 2.56685 R6 1.90936 0.00041 -0.00025 0.00058 0.00033 1.90970 R7 1.90106 0.00025 0.00002 0.00036 0.00038 1.90144 R8 2.80382 0.00032 -0.00154 0.00062 -0.00092 2.80290 R9 2.64713 0.00034 -0.00031 0.00063 0.00032 2.64745 R10 2.50989 0.00002 0.00023 0.00003 0.00026 2.51015 R11 2.52328 0.00002 -0.00053 -0.00012 -0.00065 2.52263 R12 2.53645 0.00012 -0.00005 0.00027 0.00022 2.53667 R13 2.54794 0.00009 0.00049 0.00028 0.00077 2.54871 R14 2.51610 0.00010 -0.00036 0.00005 -0.00031 2.51579 R15 2.90899 0.00011 -0.00080 0.00017 -0.00063 2.90836 R16 2.08347 0.00003 0.00002 0.00014 0.00015 2.08363 R17 2.08242 0.00000 -0.00024 -0.00004 -0.00028 2.08214 R18 2.83451 0.00007 0.00031 0.00013 0.00044 2.83496 R19 2.07001 -0.00000 0.00023 0.00010 0.00033 2.07034 R20 2.06782 -0.00001 -0.00036 -0.00017 -0.00053 2.06730 R21 2.85460 -0.00014 0.00114 -0.00023 0.00091 2.85552 R22 2.07287 -0.00003 0.00001 -0.00008 -0.00007 2.07280 R23 2.07094 -0.00005 -0.00004 -0.00016 -0.00020 2.07075 R24 2.83650 0.00011 0.00008 0.00031 0.00038 2.83688 R25 2.07057 0.00000 0.00005 -0.00001 0.00004 2.07061 R26 2.07001 -0.00000 0.00012 0.00002 0.00014 2.07015 R27 2.06116 -0.00003 0.00009 -0.00008 0.00001 2.06117 R28 2.82984 0.00004 0.00012 0.00013 0.00025 2.83009 R29 2.06865 -0.00002 -0.00004 -0.00009 -0.00012 2.06852 R30 2.07252 -0.00003 0.00009 -0.00005 0.00003 2.07255 R31 2.06103 0.00001 -0.00009 -0.00002 -0.00012 2.06091 R32 2.68383 0.00002 -0.00028 -0.00004 -0.00032 2.68351 R33 2.59110 -0.00002 0.00018 -0.00005 0.00013 2.59123 R34 2.63167 -0.00007 0.00047 -0.00009 0.00038 2.63205 R35 2.04391 0.00016 0.00023 0.00034 0.00057 2.04448 R36 2.06013 0.00029 0.00025 0.00067 0.00092 2.06105 A1 1.59003 0.00012 0.00014 0.00022 0.00036 1.59039 A2 1.90383 0.00005 -0.00036 0.00026 -0.00009 1.90374 A3 2.04971 -0.00010 0.00083 -0.00026 -0.00011 2.04960 A4 2.16840 0.00011 0.00039 0.00111 0.00082 2.16922 A5 2.06383 0.00000 0.00079 0.00044 0.00053 2.06436 A6 2.16070 -0.00004 0.00050 -0.00018 0.00031 2.16101 A7 2.12475 0.00005 -0.00040 0.00018 -0.00021 2.12454 A8 1.99685 -0.00001 -0.00006 0.00002 -0.00005 1.99680 A9 2.06560 -0.00007 0.00023 -0.00018 0.00005 2.06565 A10 2.02197 -0.00004 -0.00063 -0.00026 -0.00089 2.02108 A11 1.83826 -0.00001 -0.00080 -0.00018 -0.00098 1.83728 A12 1.95868 0.00001 -0.00084 -0.00004 -0.00088 1.95780 A13 1.96098 0.00000 -0.00024 0.00007 -0.00017 1.96082 A14 1.91542 0.00001 0.00117 0.00032 0.00149 1.91691 A15 1.91430 0.00002 0.00018 0.00007 0.00025 1.91455 A16 1.87612 -0.00003 0.00056 -0.00021 0.00035 1.87646 A17 1.98283 0.00016 0.00095 0.00097 0.00192 1.98475 A18 1.89111 -0.00012 0.00097 -0.00070 0.00027 1.89138 A19 1.89131 -0.00001 -0.00071 -0.00003 -0.00074 1.89056 A20 1.92736 -0.00002 -0.00052 -0.00033 -0.00085 1.92651 A21 1.91182 -0.00006 -0.00060 -0.00020 -0.00080 1.91102 A22 1.85467 0.00005 -0.00014 0.00025 0.00011 1.85478 A23 1.97267 -0.00005 0.00013 -0.00028 -0.00014 1.97253 A24 1.85414 0.00002 0.00004 -0.00020 -0.00016 1.85398 A25 1.85586 -0.00001 0.00042 -0.00023 0.00019 1.85605 A26 1.96419 -0.00000 0.00069 0.00037 0.00107 1.96526 A27 1.94705 0.00001 -0.00084 -0.00029 -0.00114 1.94592 A28 1.86205 0.00004 -0.00045 0.00065 0.00020 1.86225 A29 1.92052 -0.00001 0.00054 -0.00015 0.00039 1.92091 A30 1.91942 -0.00005 0.00021 -0.00028 -0.00007 1.91935 A31 1.93320 -0.00004 0.00012 -0.00012 0.00000 1.93320 A32 1.86421 -0.00000 -0.00029 -0.00020 -0.00049 1.86372 A33 1.91165 0.00005 -0.00018 0.00041 0.00023 1.91188 A34 1.91357 0.00006 -0.00042 0.00034 -0.00008 1.91350 A35 1.94069 0.00000 -0.00014 -0.00002 -0.00015 1.94054 A36 1.94479 -0.00004 0.00027 -0.00030 -0.00003 1.94476 A37 1.92201 0.00001 -0.00011 0.00013 0.00001 1.92202 A38 1.89113 0.00002 -0.00015 0.00013 -0.00002 1.89111 A39 1.88449 0.00001 -0.00015 0.00013 -0.00002 1.88447 A40 1.87854 -0.00001 0.00028 -0.00006 0.00022 1.87876 A41 2.18760 0.00006 0.00025 0.00026 0.00051 2.18811 A42 2.05470 -0.00003 -0.00003 -0.00011 -0.00014 2.05456 A43 2.04088 -0.00003 -0.00022 -0.00016 -0.00037 2.04051 A44 2.02137 -0.00009 -0.00006 -0.00047 -0.00053 2.02084 A45 2.15085 0.00009 0.00024 0.00051 0.00075 2.15160 A46 2.11090 0.00001 -0.00016 -0.00002 -0.00019 2.11072 A47 2.10272 -0.00003 -0.00043 -0.00049 -0.00092 2.10180 A48 1.92506 -0.00003 -0.00024 -0.00010 -0.00034 1.92471 A49 2.25523 0.00007 0.00070 0.00060 0.00130 2.25653 A50 2.10394 -0.00002 -0.00066 -0.00049 -0.00115 2.10280 A51 1.94957 -0.00003 0.00015 -0.00007 0.00008 1.94965 A52 2.22952 0.00005 0.00051 0.00056 0.00107 2.23058 A53 2.10670 -0.00014 0.00245 0.00011 0.00255 2.10925 A54 2.16735 0.00009 -0.00232 -0.00017 -0.00249 2.16486 A55 2.00874 0.00005 -0.00019 0.00009 -0.00010 2.00864 A56 1.96323 -0.00005 0.00001 -0.00006 -0.00005 1.96318 A57 2.17482 0.00014 -0.00047 0.00066 0.00019 2.17501 A58 2.14514 -0.00009 0.00046 -0.00061 -0.00014 2.14499 A59 2.17129 -0.00000 0.00048 0.00009 0.00056 2.17186 A60 2.01201 -0.00001 0.00016 -0.00003 0.00013 2.01215 A61 2.09985 0.00001 -0.00064 -0.00007 -0.00072 2.09913 D1 -3.12759 0.00002 -0.00358 -0.00050 -0.00407 -3.13166 D2 -0.00427 0.00003 -0.00194 -0.00002 -0.00197 -0.00623 D3 -0.00102 -0.00002 0.00193 0.00028 0.00222 0.00120 D4 3.13769 -0.00003 0.00079 -0.00067 0.00012 3.13781 D5 3.11627 0.00006 0.00220 0.00508 0.00728 3.12356 D6 1.03295 0.00004 0.00174 0.00483 0.00658 1.03953 D7 -1.08370 0.00007 0.00179 0.00509 0.00688 -1.07682 D8 -0.04220 0.00020 0.01463 0.01128 0.02591 -0.01629 D9 3.11048 0.00017 0.01342 0.00923 0.02264 3.13312 D10 -3.12920 -0.00028 -0.01492 -0.01707 -0.03199 3.12199 D11 0.02348 -0.00031 -0.01613 -0.01913 -0.03526 -0.01178 D12 1.38735 -0.00002 -0.00774 -0.00461 -0.01235 1.37500 D13 -2.73360 -0.00005 -0.00676 -0.00446 -0.01121 -2.74482 D14 -0.75458 -0.00000 -0.00706 -0.00391 -0.01098 -0.76556 D15 -1.70649 -0.00002 -0.00872 -0.00506 -0.01378 -1.72027 D16 0.45574 -0.00004 -0.00773 -0.00491 -0.01264 0.44310 D17 2.43476 0.00001 -0.00804 -0.00437 -0.01240 2.42236 D18 0.05237 0.00000 -0.00075 -0.00011 -0.00086 0.05152 D19 -3.10644 0.00001 -0.00098 0.00003 -0.00095 -3.10739 D20 -3.13381 0.00000 0.00015 0.00032 0.00047 -3.13334 D21 -0.00944 0.00001 -0.00008 0.00046 0.00038 -0.00906 D22 3.10412 0.00001 -0.00054 -0.00007 -0.00061 3.10351 D23 -0.03464 0.00001 0.00058 0.00085 0.00144 -0.03321 D24 0.00610 0.00001 -0.00145 -0.00048 -0.00193 0.00417 D25 -3.13266 0.00001 -0.00033 0.00045 0.00012 -3.13254 D26 0.00028 0.00000 -0.00103 0.00029 -0.00074 -0.00046 D27 3.14142 0.00003 -0.00157 0.00055 -0.00102 3.14040 D28 -3.11354 -0.00004 0.00080 -0.00169 -0.00089 -3.11443 D29 0.01724 -0.00001 0.00199 0.00032 0.00231 0.01954 D30 -0.00795 0.00001 -0.00004 -0.00024 -0.00028 -0.00823 D31 3.13409 -0.00002 0.00050 -0.00050 -0.00001 3.13408 D32 -0.00219 -0.00001 0.00013 -0.00044 -0.00031 -0.00250 D33 -3.13485 0.00000 0.00092 0.00106 0.00199 -3.13286 D34 3.12096 0.00000 0.00003 -0.00038 -0.00036 3.12061 D35 -1.01343 -0.00000 0.00071 -0.00066 0.00005 -1.01338 D36 0.99196 -0.00002 0.00068 -0.00075 -0.00007 0.99189 D37 -1.05037 0.00001 -0.00081 -0.00037 -0.00118 -1.05155 D38 1.09841 0.00001 -0.00012 -0.00065 -0.00077 1.09764 D39 3.10381 -0.00000 -0.00016 -0.00073 -0.00089 3.10292 D40 1.00698 -0.00000 0.00068 -0.00040 0.00028 1.00726 D41 -3.12742 -0.00000 0.00136 -0.00068 0.00069 -3.12673 D42 -1.12203 -0.00002 0.00133 -0.00076 0.00057 -1.12146 D43 1.43607 -0.00005 -0.03918 -0.01612 -0.05530 1.38077 D44 -1.68340 -0.00005 -0.04114 -0.01669 -0.05783 -1.74124 D45 -0.69272 0.00001 -0.04072 -0.01566 -0.05638 -0.74910 D46 2.47099 0.00001 -0.04268 -0.01623 -0.05890 2.41209 D47 -2.72954 0.00000 -0.03988 -0.01565 -0.05554 -2.78507 D48 0.43418 -0.00000 -0.04184 -0.01622 -0.05806 0.37611 D49 -2.92722 0.00000 0.02364 0.00717 0.03081 -2.89640 D50 0.24628 -0.00002 0.02623 0.00606 0.03230 0.27858 D51 1.25547 0.00002 0.02298 0.00736 0.03034 1.28581 D52 -1.85421 -0.00001 0.02558 0.00625 0.03183 -1.82239 D53 -0.83691 -0.00004 0.02367 0.00648 0.03015 -0.80676 D54 2.33659 -0.00006 0.02626 0.00537 0.03163 2.36822 D55 2.09572 0.00001 0.00211 0.00141 0.00352 2.09924 D56 -1.04628 0.00004 0.00161 0.00165 0.00326 -1.04302 D57 -2.13853 -0.00003 0.00220 0.00091 0.00311 -2.13542 D58 1.00265 0.00000 0.00171 0.00115 0.00286 1.00551 D59 -0.02056 -0.00001 0.00190 0.00107 0.00297 -0.01760 D60 3.12062 0.00002 0.00140 0.00131 0.00272 3.12333 D61 -0.95156 -0.00001 0.00800 0.00027 0.00827 -0.94330 D62 2.21026 -0.00002 0.00828 0.00011 0.00839 2.21866 D63 1.16022 -0.00001 0.00790 0.00021 0.00811 1.16833 D64 -1.96114 -0.00002 0.00818 0.00006 0.00824 -1.95290 D65 -3.03967 -0.00004 0.00836 0.00003 0.00838 -3.03129 D66 0.12216 -0.00005 0.00864 -0.00013 0.00851 0.13066 D67 -0.00787 0.00001 0.00184 0.00026 0.00210 -0.00577 D68 3.10457 0.00003 -0.00057 0.00127 0.00070 3.10527 D69 -3.13783 -0.00002 0.00056 -0.00190 -0.00133 -3.13916 D70 -0.02538 -0.00000 -0.00185 -0.00089 -0.00274 -0.02812 D71 0.00825 -0.00003 0.00150 -0.00023 0.00127 0.00952 D72 3.13109 -0.00002 0.00123 -0.00009 0.00114 3.13223 D73 3.12952 -0.00002 0.00330 0.00029 0.00358 3.13310 D74 -0.03083 -0.00001 0.00303 0.00042 0.00345 -0.02737 D75 3.12926 0.00003 -0.00165 0.00203 0.00039 3.12965 D76 -0.02169 0.00001 -0.00247 0.00046 -0.00201 -0.02370 D77 0.01796 0.00001 0.00078 0.00097 0.00175 0.01971 D78 -3.13299 -0.00001 -0.00005 -0.00060 -0.00065 -3.13364 Item Value Threshold Converged? Maximum Force 0.000405 0.002500 YES RMS Force 0.000083 0.001667 YES Maximum Displacement 0.125094 0.010000 NO RMS Displacement 0.033591 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.741698 0.000000 3 N 6.861726 9.554197 0.000000 4 N 2.519023 5.894297 4.387666 0.000000 5 N 7.068881 9.268650 2.287631 4.889748 0.000000 6 N 5.743916 7.675815 4.109855 4.222391 2.384408 7 C 3.534490 1.410231 8.360467 4.621218 8.043711 8 C 2.823586 2.345315 7.692672 3.758565 7.796444 9 C 3.945675 7.182785 2.944702 1.483231 3.784070 10 C 8.167084 9.728310 4.713819 6.460293 2.428959 11 C 4.045428 5.015010 4.828701 2.516778 5.237818 12 C 6.851052 8.776516 3.512696 5.002472 1.334919 13 C 6.158203 8.709777 1.358320 3.811434 1.342351 14 C 1.750122 3.713887 6.444473 2.294337 6.656981 15 C 2.570330 4.706223 5.131013 1.400972 5.487860 16 C 4.753307 7.505535 2.445064 2.497207 2.403808 17 C 1.691854 6.009988 5.342559 1.328312 5.730295 18 C 4.581066 6.989432 3.652231 2.899407 2.703105 19 H 5.375934 0.969674 10.111683 6.562229 9.626640 20 H 7.861982 10.418787 1.010568 5.390617 2.427991 21 H 6.593992 9.484239 1.006198 4.117197 3.233704 22 H 3.216588 2.092415 8.665285 4.752833 8.251960 23 H 3.926754 2.093874 7.792638 4.479309 7.271935 24 H 2.953653 2.554075 8.495402 4.375585 8.736385 25 H 3.718688 2.542681 7.634916 4.100268 7.849154 26 H 4.189473 7.969235 3.140038 2.076602 4.223885 27 H 4.537042 7.360521 2.785623 2.077369 4.083785 28 H 8.336462 9.341736 5.388663 6.757830 3.149931 29 H 8.343494 10.099314 5.390474 6.846373 3.160695 30 H 8.994132 10.616411 4.646193 7.105140 2.514087 31 H 4.630793 5.591009 4.181634 2.798646 4.300001 32 H 4.601484 5.795775 4.663424 2.888061 5.523731 33 H 4.408620 4.257295 5.820984 3.411502 6.059253 34 H 2.472368 7.010390 5.349557 2.120387 5.783123 35 H 3.698613 6.170528 4.581145 2.560233 3.792800 6 7 8 9 10 6 N 0.000000 7 C 6.402191 0.000000 8 C 6.503229 1.539037 0.000000 9 C 3.804216 5.922213 5.107984 0.000000 10 C 2.430139 8.560129 8.743050 5.718828 0.000000 11 C 4.807288 4.083618 3.239407 2.987407 6.686521 12 C 1.348718 7.544999 7.543545 4.217624 1.501213 13 C 2.754311 7.467264 6.997184 2.549641 3.665212 14 C 5.476497 2.544917 1.500194 3.708398 7.800208 15 C 4.665234 3.541815 2.595400 2.544728 6.875097 16 C 2.410298 6.211135 5.731337 1.511075 4.207926 17 C 4.768144 4.703013 3.921417 2.456935 7.107382 18 C 1.331298 5.659328 5.518517 2.565032 3.638288 19 H 7.890228 1.955214 3.211279 7.821340 9.851572 20 H 4.622533 9.248125 8.623100 3.954399 4.708873 21 H 4.784881 8.314622 7.479755 2.669329 5.660031 22 H 6.421023 1.102607 2.176176 6.110833 8.652856 23 H 5.601146 1.101821 2.173856 5.609503 7.639186 24 H 7.452183 2.152110 1.095574 5.785513 9.745482 25 H 6.786324 2.150325 1.093966 5.280385 8.887448 26 H 4.392001 6.686042 5.813747 1.096878 6.215093 27 H 4.505281 6.217393 5.252481 1.095791 6.200988 28 H 2.728866 8.267880 8.594351 6.179128 1.095720 29 H 2.712795 8.891874 9.155566 6.182151 1.095476 30 H 3.343813 9.464201 9.556436 6.189194 1.090724 31 H 3.969498 4.598701 4.044851 2.865212 5.672812 32 H 5.514482 4.971070 3.911538 3.077012 7.251882 33 H 5.446288 3.553333 2.830076 4.056061 7.270365 34 H 4.941040 5.689118 4.970022 2.719213 7.179478 35 H 2.049967 4.798388 4.749193 2.805738 4.479375 11 12 13 14 15 11 C 0.000000 12 C 5.385674 0.000000 13 C 4.352941 2.299106 0.000000 14 C 2.576931 6.492716 5.763701 0.000000 15 C 1.497621 5.498754 4.523910 1.371218 0.000000 16 C 3.455128 2.706753 1.420053 4.438458 3.286821 17 C 3.686837 5.700544 4.722994 2.457904 2.294590 18 C 3.810103 2.270314 2.373542 4.345344 3.472698 19 H 5.714170 9.017848 9.183034 4.466562 5.424544 20 H 5.670150 3.759745 2.032512 7.412426 6.086694 21 H 4.655050 4.378662 2.096984 6.207435 4.901351 22 H 4.765205 7.660968 7.701971 2.807364 3.933645 23 H 3.707595 6.706748 6.825225 2.785600 3.402060 24 H 4.130614 8.515191 7.867322 2.143745 3.371767 25 H 2.883670 7.698199 7.042787 2.131347 2.761567 26 H 3.993060 4.739666 2.982877 4.347703 3.365580 27 H 2.686047 4.727628 2.789189 3.988631 2.703167 28 H 6.662426 2.140717 4.299173 7.814606 6.960660 29 H 7.368453 2.139407 4.306076 8.180435 7.364936 30 H 7.248036 2.145769 3.855160 8.583734 7.557596 31 H 1.094615 4.424678 3.572906 3.320117 2.150785 32 H 1.096745 5.912991 4.503367 3.246820 2.155403 33 H 1.090587 6.082521 5.301613 2.717455 2.134502 34 H 4.621766 5.796890 4.793194 3.528381 3.315848 35 H 3.697589 3.244398 3.382251 3.603714 3.025146 16 17 18 19 20 16 C 0.000000 17 C 3.371356 0.000000 18 C 1.392822 3.494829 0.000000 19 H 7.999503 6.642689 7.341048 0.000000 20 H 3.334597 6.342649 4.405521 10.949751 0.000000 21 H 2.727669 5.060323 4.085461 10.119036 1.731235 22 H 6.376749 4.544172 5.698056 2.351157 9.575924 23 H 5.656601 4.765999 5.002152 2.366084 8.625113 24 H 6.569677 4.303906 6.412975 3.450074 9.451423 25 H 5.902852 4.552188 5.831032 3.449332 8.518985 26 H 2.181845 2.535154 3.208690 8.623476 4.109675 27 H 2.167360 3.220297 3.362089 8.063518 3.749040 28 H 4.692483 7.453084 3.973607 9.387951 5.419768 29 H 4.698668 7.309804 3.966230 10.172453 5.424457 30 H 4.709347 7.828704 4.414709 10.775154 4.407773 31 H 2.848790 4.039909 3.146129 6.164417 4.950491 32 H 3.801086 4.092859 4.479322 6.566128 5.472878 33 H 4.426344 4.427681 4.576300 4.952124 6.611592 34 H 3.558659 1.081892 3.737494 7.605134 6.316472 35 H 2.158942 2.881673 1.090662 6.505386 5.405598 21 22 23 24 25 21 H 0.000000 22 H 8.637498 0.000000 23 H 7.860275 1.777903 0.000000 24 H 8.194689 2.504807 3.066262 0.000000 25 H 7.401281 3.066103 2.510062 1.751758 0.000000 26 H 2.713208 6.756568 6.474310 6.357662 6.080458 27 H 2.286737 6.572460 5.913588 5.921157 5.209341 28 H 6.308994 8.413861 7.276840 9.634258 8.688536 29 H 6.305149 8.852076 8.008897 10.117492 9.416204 30 H 5.643173 9.614543 8.540475 10.564124 9.627935 31 H 4.216354 5.223189 3.986350 5.024483 3.759098 32 H 4.307266 5.673433 4.711206 4.637034 3.426703 33 H 5.688145 4.420427 3.177693 3.757737 2.203849 34 H 5.061261 5.415445 5.742084 5.280744 5.628630 35 H 4.866981 4.716134 4.229402 5.597592 5.218142 26 27 28 29 30 26 H 0.000000 27 H 1.759160 0.000000 28 H 6.814416 6.610396 0.000000 29 H 6.561035 6.805440 1.758942 0.000000 30 H 6.630487 6.550239 1.786015 1.786833 0.000000 31 H 3.955916 2.648010 5.627189 6.413955 6.205789 32 H 3.963622 2.408902 7.311346 7.989437 7.688532 33 H 5.054849 3.767691 7.094660 7.966376 7.869184 34 H 2.369335 3.598139 7.659843 7.269895 7.861418 35 H 3.424801 3.690398 4.685485 4.675337 5.355834 31 32 33 34 35 31 H 0.000000 32 H 1.776803 0.000000 33 H 1.767556 1.765603 0.000000 34 H 4.858785 4.940147 5.439985 0.000000 35 H 3.273857 4.507924 4.349000 3.246590 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.625494 -1.148011 -1.489842 2 8 0 5.027639 2.280592 0.736834 3 7 0 -3.645556 -1.694839 1.241127 4 7 0 0.502772 -1.389888 -0.155294 5 7 0 -4.032984 0.369681 0.335084 6 7 0 -2.420265 1.546630 -0.968499 7 6 0 3.888905 1.744470 0.100746 8 6 0 3.757034 0.311369 0.646152 9 6 0 -0.896988 -1.742743 0.185498 10 6 0 -4.605916 2.540189 -0.592540 11 6 0 0.883200 -0.223420 2.042158 12 6 0 -3.632721 1.414766 -0.392649 13 6 0 -3.173419 -0.644505 0.520768 14 6 0 2.571487 -0.432910 0.106604 15 6 0 1.347521 -0.652414 0.684499 16 6 0 -1.862010 -0.598625 -0.022050 17 6 0 1.039768 -1.714586 -1.326028 18 6 0 -1.571854 0.540134 -0.769705 19 1 0 5.172459 3.184842 0.418044 20 1 0 -4.590987 -1.631093 1.592332 21 1 0 -3.117217 -2.527087 1.442760 22 1 0 3.998393 1.718662 -0.996108 23 1 0 2.974080 2.314431 0.329328 24 1 0 4.682355 -0.230243 0.420941 25 1 0 3.689988 0.363319 1.736824 26 1 0 -1.148018 -2.621304 -0.421342 27 1 0 -0.885907 -2.074190 1.229902 28 1 0 -4.191360 3.471403 -0.190564 29 1 0 -4.773338 2.704434 -1.662615 30 1 0 -5.555480 2.321956 -0.102252 31 1 0 -0.060954 0.327121 1.981646 32 1 0 0.739212 -1.083897 2.706762 33 1 0 1.624764 0.429946 2.503217 34 1 0 0.506356 -2.275572 -2.081843 35 1 0 -0.591165 0.659278 -1.231870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6455581 0.1898760 0.1718501 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.8482372478 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70446373 A.U. after 11 cycles Convg = 0.7888D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000657245 RMS 0.000113531 Step number 11 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 1.75D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00013 0.00232 0.00825 0.00899 0.01099 Eigenvalues --- 0.01171 0.01200 0.01452 0.01459 0.01544 Eigenvalues --- 0.01654 0.01792 0.01952 0.02025 0.02040 Eigenvalues --- 0.02166 0.02210 0.02279 0.02761 0.03410 Eigenvalues --- 0.03601 0.04058 0.05117 0.05376 0.05480 Eigenvalues --- 0.05625 0.06236 0.06747 0.07286 0.07464 Eigenvalues --- 0.07526 0.07727 0.09651 0.10334 0.11135 Eigenvalues --- 0.13087 0.13349 0.13494 0.15752 0.15994 Eigenvalues --- 0.15999 0.16001 0.16004 0.16010 0.16028 Eigenvalues --- 0.16049 0.16087 0.16363 0.16436 0.21927 Eigenvalues --- 0.22394 0.22444 0.23271 0.24169 0.24779 Eigenvalues --- 0.24921 0.24991 0.25002 0.25050 0.25080 Eigenvalues --- 0.25148 0.25692 0.27654 0.28603 0.31405 Eigenvalues --- 0.32416 0.33903 0.33982 0.34285 0.34491 Eigenvalues --- 0.34501 0.34532 0.34551 0.34673 0.34682 Eigenvalues --- 0.34706 0.34711 0.34722 0.34767 0.35019 Eigenvalues --- 0.35381 0.36135 0.40247 0.40960 0.42136 Eigenvalues --- 0.42251 0.43483 0.44079 0.48799 0.51204 Eigenvalues --- 0.51230 0.51531 0.52057 0.53396 0.54489 Eigenvalues --- 0.56254 0.61189 0.63326 0.751001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.073 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.58440 -0.58440 Cosine: 0.665 > 0.500 Length: 1.991 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04436892 RMS(Int)= 0.00108020 Iteration 2 RMS(Cart)= 0.00163715 RMS(Int)= 0.00022268 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00022268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022268 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30725 0.00014 0.00015 0.00021 0.00036 3.30762 R2 3.19714 0.00011 -0.00038 -0.00063 -0.00101 3.19613 R3 2.66495 -0.00044 0.00049 0.00034 0.00084 2.66579 R4 1.83242 0.00003 -0.00001 -0.00002 -0.00004 1.83238 R5 2.56685 -0.00026 0.00023 0.00050 0.00073 2.56759 R6 1.90970 0.00022 0.00019 0.00067 0.00086 1.91056 R7 1.90144 0.00001 0.00022 0.00059 0.00081 1.90225 R8 2.80290 0.00066 -0.00054 -0.00015 -0.00069 2.80221 R9 2.64745 0.00036 0.00019 0.00067 0.00086 2.64831 R10 2.51015 -0.00009 0.00015 0.00026 0.00041 2.51056 R11 2.52263 0.00017 -0.00038 -0.00048 -0.00086 2.52177 R12 2.53667 0.00020 0.00013 0.00034 0.00047 2.53714 R13 2.54871 -0.00007 0.00045 0.00067 0.00112 2.54983 R14 2.51579 0.00014 -0.00018 -0.00012 -0.00030 2.51548 R15 2.90836 0.00016 -0.00037 -0.00049 -0.00086 2.90750 R16 2.08363 0.00005 0.00009 0.00017 0.00026 2.08388 R17 2.08214 0.00000 -0.00016 -0.00030 -0.00046 2.08168 R18 2.83496 -0.00013 0.00026 0.00047 0.00073 2.83569 R19 2.07034 0.00001 0.00019 0.00030 0.00049 2.07082 R20 2.06730 0.00001 -0.00031 -0.00039 -0.00070 2.06660 R21 2.85552 -0.00035 0.00053 0.00068 0.00122 2.85674 R22 2.07280 -0.00003 -0.00004 -0.00013 -0.00017 2.07263 R23 2.07075 -0.00004 -0.00011 -0.00021 -0.00032 2.07042 R24 2.83688 -0.00001 0.00022 0.00053 0.00075 2.83763 R25 2.07061 -0.00002 0.00003 0.00005 0.00007 2.07068 R26 2.07015 -0.00003 0.00008 0.00012 0.00021 2.07036 R27 2.06117 -0.00004 0.00001 -0.00005 -0.00004 2.06113 R28 2.83009 0.00000 0.00015 0.00034 0.00049 2.83058 R29 2.06852 -0.00004 -0.00007 -0.00018 -0.00025 2.06827 R30 2.07255 -0.00003 0.00002 -0.00004 -0.00002 2.07253 R31 2.06091 0.00001 -0.00007 -0.00004 -0.00011 2.06080 R32 2.68351 0.00005 -0.00019 -0.00031 -0.00050 2.68301 R33 2.59123 -0.00003 0.00007 0.00013 0.00021 2.59143 R34 2.63205 -0.00006 0.00022 0.00028 0.00050 2.63255 R35 2.04448 -0.00006 0.00033 0.00066 0.00099 2.04547 R36 2.06105 0.00000 0.00054 0.00110 0.00164 2.06269 A1 1.59039 -0.00003 0.00021 0.00034 0.00054 1.59093 A2 1.90374 0.00004 -0.00005 0.00008 0.00003 1.90376 A3 2.04960 -0.00007 -0.00007 -0.00070 -0.00247 2.04713 A4 2.16922 0.00007 0.00048 0.00051 -0.00071 2.16851 A5 2.06436 -0.00000 0.00031 0.00001 -0.00138 2.06298 A6 2.16101 -0.00009 0.00018 0.00020 0.00038 2.16140 A7 2.12454 0.00009 -0.00012 -0.00012 -0.00025 2.12429 A8 1.99680 -0.00000 -0.00003 -0.00004 -0.00007 1.99673 A9 2.06565 -0.00003 0.00003 -0.00006 -0.00003 2.06562 A10 2.02108 0.00012 -0.00052 -0.00082 -0.00134 2.01974 A11 1.83728 0.00012 -0.00057 -0.00089 -0.00146 1.83582 A12 1.95780 0.00000 -0.00051 -0.00068 -0.00119 1.95661 A13 1.96082 -0.00000 -0.00010 0.00024 0.00014 1.96096 A14 1.91691 -0.00009 0.00087 0.00084 0.00171 1.91862 A15 1.91455 -0.00003 0.00015 0.00036 0.00050 1.91505 A16 1.87646 0.00000 0.00020 0.00017 0.00037 1.87683 A17 1.98475 0.00002 0.00112 0.00157 0.00268 1.98743 A18 1.89138 -0.00009 0.00016 -0.00050 -0.00035 1.89103 A19 1.89056 0.00001 -0.00043 -0.00042 -0.00086 1.88971 A20 1.92651 0.00004 -0.00050 -0.00076 -0.00126 1.92525 A21 1.91102 -0.00000 -0.00047 -0.00037 -0.00083 1.91019 A22 1.85478 0.00003 0.00006 0.00042 0.00048 1.85527 A23 1.97253 -0.00002 -0.00008 0.00002 -0.00007 1.97246 A24 1.85398 -0.00003 -0.00009 -0.00037 -0.00046 1.85352 A25 1.85605 -0.00001 0.00011 0.00016 0.00027 1.85633 A26 1.96526 0.00001 0.00062 0.00036 0.00098 1.96624 A27 1.94592 0.00000 -0.00066 -0.00065 -0.00131 1.94461 A28 1.86225 0.00005 0.00012 0.00050 0.00062 1.86287 A29 1.92091 -0.00007 0.00023 0.00017 0.00040 1.92131 A30 1.91935 -0.00007 -0.00004 -0.00011 -0.00015 1.91920 A31 1.93320 -0.00003 0.00000 -0.00012 -0.00012 1.93308 A32 1.86372 0.00005 -0.00029 -0.00050 -0.00079 1.86293 A33 1.91188 0.00006 0.00013 0.00039 0.00052 1.91240 A34 1.91350 0.00006 -0.00004 0.00017 0.00012 1.91362 A35 1.94054 -0.00003 -0.00009 0.00003 -0.00006 1.94048 A36 1.94476 -0.00007 -0.00002 -0.00025 -0.00027 1.94449 A37 1.92202 0.00010 0.00001 0.00017 0.00018 1.92220 A38 1.89111 0.00004 -0.00001 -0.00010 -0.00011 1.89100 A39 1.88447 -0.00001 -0.00001 0.00025 0.00024 1.88471 A40 1.87876 -0.00004 0.00013 -0.00010 0.00003 1.87880 A41 2.18811 -0.00007 0.00030 0.00052 0.00081 2.18893 A42 2.05456 0.00005 -0.00008 -0.00014 -0.00022 2.05435 A43 2.04051 0.00002 -0.00022 -0.00038 -0.00060 2.03991 A44 2.02084 -0.00008 -0.00031 -0.00048 -0.00080 2.02004 A45 2.15160 0.00009 0.00044 0.00063 0.00106 2.15267 A46 2.11072 -0.00001 -0.00011 -0.00012 -0.00024 2.11048 A47 2.10180 -0.00014 -0.00054 -0.00093 -0.00147 2.10033 A48 1.92471 0.00007 -0.00020 -0.00017 -0.00037 1.92434 A49 2.25653 0.00007 0.00076 0.00114 0.00189 2.25843 A50 2.10280 -0.00000 -0.00067 -0.00094 -0.00161 2.10118 A51 1.94965 -0.00008 0.00005 -0.00010 -0.00006 1.94959 A52 2.23058 0.00009 0.00062 0.00103 0.00165 2.23224 A53 2.10925 -0.00034 0.00149 0.00160 0.00309 2.11234 A54 2.16486 0.00029 -0.00145 -0.00154 -0.00299 2.16187 A55 2.00864 0.00005 -0.00006 -0.00006 -0.00012 2.00852 A56 1.96318 0.00005 -0.00003 -0.00002 -0.00005 1.96312 A57 2.17501 0.00006 0.00011 0.00052 0.00063 2.17564 A58 2.14499 -0.00011 -0.00008 -0.00051 -0.00060 2.14440 A59 2.17186 -0.00006 0.00033 0.00051 0.00083 2.17269 A60 2.01215 -0.00002 0.00008 0.00004 0.00012 2.01227 A61 2.09913 0.00008 -0.00042 -0.00054 -0.00096 2.09817 D1 -3.13166 0.00008 -0.00238 -0.00317 -0.00554 -3.13721 D2 -0.00623 0.00011 -0.00115 -0.00071 -0.00185 -0.00809 D3 0.00120 -0.00011 0.00130 0.00133 0.00263 0.00383 D4 3.13781 -0.00004 0.00007 -0.00033 -0.00025 3.13756 D5 3.12356 0.00004 0.00426 0.00966 0.01392 3.13747 D6 1.03953 0.00008 0.00384 0.00957 0.01341 1.05293 D7 -1.07682 0.00008 0.00402 0.00967 0.01369 -1.06313 D8 -0.01629 0.00010 0.01514 0.02982 0.04489 0.02860 D9 3.13312 0.00006 0.01323 0.02536 0.03852 -3.11154 D10 3.12199 -0.00047 -0.01869 -0.03781 -0.05643 3.06557 D11 -0.01178 -0.00051 -0.02061 -0.04227 -0.06280 -0.07458 D12 1.37500 -0.00000 -0.00722 -0.00856 -0.01578 1.35921 D13 -2.74482 -0.00003 -0.00655 -0.00836 -0.01491 -2.75973 D14 -0.76556 0.00001 -0.00641 -0.00788 -0.01429 -0.77985 D15 -1.72027 0.00001 -0.00805 -0.00971 -0.01777 -1.73804 D16 0.44310 -0.00002 -0.00739 -0.00951 -0.01690 0.42620 D17 2.42236 0.00002 -0.00725 -0.00903 -0.01628 2.40608 D18 0.05152 0.00001 -0.00050 0.00111 0.00061 0.05213 D19 -3.10739 0.00002 -0.00056 0.00001 -0.00054 -3.10793 D20 -3.13334 0.00001 0.00028 0.00218 0.00246 -3.13088 D21 -0.00906 0.00001 0.00022 0.00109 0.00131 -0.00775 D22 3.10351 0.00007 -0.00036 -0.00059 -0.00095 3.10256 D23 -0.03321 0.00001 0.00084 0.00104 0.00188 -0.03133 D24 0.00417 0.00008 -0.00113 -0.00164 -0.00277 0.00140 D25 -3.13254 0.00001 0.00007 -0.00002 0.00005 -3.13249 D26 -0.00046 0.00002 -0.00043 -0.00025 -0.00068 -0.00114 D27 3.14040 0.00005 -0.00059 -0.00070 -0.00130 3.13910 D28 -3.11443 -0.00005 -0.00052 -0.00277 -0.00329 -3.11771 D29 0.01954 -0.00000 0.00135 0.00158 0.00293 0.02247 D30 -0.00823 -0.00002 -0.00016 -0.00085 -0.00102 -0.00925 D31 3.13408 -0.00005 -0.00000 -0.00040 -0.00040 3.13368 D32 -0.00250 0.00001 -0.00018 0.00063 0.00045 -0.00205 D33 -3.13286 -0.00002 0.00116 0.00017 0.00134 -3.13153 D34 3.12061 0.00002 -0.00021 0.00194 0.00174 3.12235 D35 -1.01338 0.00001 0.00003 0.00166 0.00169 -1.01169 D36 0.99189 0.00000 -0.00004 0.00168 0.00164 0.99353 D37 -1.05155 0.00004 -0.00069 0.00107 0.00038 -1.05117 D38 1.09764 0.00003 -0.00045 0.00079 0.00034 1.09798 D39 3.10292 0.00002 -0.00052 0.00080 0.00028 3.10320 D40 1.00726 -0.00003 0.00016 0.00199 0.00215 1.00941 D41 -3.12673 -0.00004 0.00040 0.00171 0.00211 -3.12462 D42 -1.12146 -0.00005 0.00033 0.00172 0.00205 -1.11940 D43 1.38077 -0.00002 -0.03232 -0.04146 -0.07378 1.30699 D44 -1.74124 -0.00005 -0.03380 -0.04442 -0.07822 -1.81946 D45 -0.74910 0.00007 -0.03295 -0.04135 -0.07429 -0.82339 D46 2.41209 0.00003 -0.03442 -0.04432 -0.07874 2.33335 D47 -2.78507 0.00001 -0.03245 -0.04120 -0.07366 -2.85873 D48 0.37611 -0.00003 -0.03393 -0.04417 -0.07810 0.29801 D49 -2.89640 -0.00002 0.01801 0.02133 0.03934 -2.85707 D50 0.27858 -0.00006 0.01887 0.02118 0.04006 0.31863 D51 1.28581 0.00003 0.01773 0.02153 0.03926 1.32508 D52 -1.82239 -0.00001 0.01860 0.02138 0.03998 -1.78241 D53 -0.80676 -0.00004 0.01762 0.02109 0.03871 -0.76805 D54 2.36822 -0.00008 0.01848 0.02094 0.03943 2.40765 D55 2.09924 0.00001 0.00205 0.00347 0.00552 2.10476 D56 -1.04302 0.00003 0.00191 0.00305 0.00496 -1.03806 D57 -2.13542 -0.00002 0.00182 0.00289 0.00471 -2.13071 D58 1.00551 0.00001 0.00167 0.00247 0.00414 1.00966 D59 -0.01760 -0.00000 0.00173 0.00295 0.00468 -0.01291 D60 3.12333 0.00002 0.00159 0.00253 0.00412 3.12745 D61 -0.94330 -0.00002 0.00483 0.00204 0.00687 -0.93643 D62 2.21866 -0.00002 0.00490 0.00334 0.00825 2.22690 D63 1.16833 -0.00003 0.00474 0.00176 0.00650 1.17483 D64 -1.95290 -0.00004 0.00481 0.00306 0.00788 -1.94502 D65 -3.03129 -0.00006 0.00490 0.00159 0.00648 -3.02480 D66 0.13066 -0.00006 0.00497 0.00289 0.00786 0.13853 D67 -0.00577 -0.00001 0.00123 0.00287 0.00410 -0.00167 D68 3.10527 0.00004 0.00041 0.00297 0.00338 3.10865 D69 -3.13916 -0.00006 -0.00078 -0.00181 -0.00259 3.14144 D70 -0.02812 -0.00001 -0.00160 -0.00171 -0.00331 -0.03143 D71 0.00952 -0.00009 0.00074 -0.00006 0.00069 0.01021 D72 3.13223 -0.00009 0.00067 -0.00128 -0.00061 3.13162 D73 3.13310 -0.00005 0.00209 0.00266 0.00476 3.13786 D74 -0.02737 -0.00005 0.00202 0.00144 0.00346 -0.02391 D75 3.12965 0.00004 0.00023 0.00075 0.00099 3.13064 D76 -0.02370 0.00007 -0.00117 0.00124 0.00007 -0.02363 D77 0.01971 0.00001 0.00102 0.00058 0.00161 0.02132 D78 -3.13364 0.00003 -0.00038 0.00107 0.00069 -3.13295 Item Value Threshold Converged? Maximum Force 0.000657 0.002500 YES RMS Force 0.000114 0.001667 YES Maximum Displacement 0.168312 0.010000 NO RMS Displacement 0.044541 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.713636 0.000000 3 N 6.865319 9.558291 0.000000 4 N 2.518684 5.908439 4.384087 0.000000 5 N 7.071439 9.286339 2.287593 4.885939 0.000000 6 N 5.748444 7.723858 4.111125 4.223546 2.385032 7 C 3.492465 1.410674 8.385123 4.641639 8.080648 8 C 2.822907 2.343982 7.660009 3.759889 7.770483 9 C 3.944845 7.208236 2.950110 1.482866 3.786116 10 C 8.170401 9.758488 4.713547 6.457885 2.428766 11 C 4.045993 5.066905 4.767974 2.516236 5.188987 12 C 6.854269 8.807556 3.512436 5.000188 1.334464 13 C 6.160865 8.727409 1.358708 3.808084 1.342598 14 C 1.750315 3.714708 6.421567 2.294761 6.637613 15 C 2.570255 4.729878 5.101315 1.401427 5.463142 16 C 4.756906 7.537136 2.445873 2.497389 2.403630 17 C 1.691320 6.003366 5.359659 1.328529 5.744156 18 C 4.586528 7.039609 3.653019 2.902792 2.702710 19 H 5.338637 0.969654 10.138482 6.582711 9.670344 20 H 7.865669 10.431209 1.011024 5.388654 2.425545 21 H 6.601022 9.509091 1.006626 4.120749 3.233138 22 H 3.160815 2.092090 8.718493 4.778111 8.335938 23 H 3.870548 2.094167 7.845430 4.512843 7.321732 24 H 2.978782 2.551331 8.443623 4.366208 8.707761 25 H 3.727312 2.540786 7.569693 4.096922 7.773405 26 H 4.186316 7.983529 3.177923 2.075875 4.239154 27 H 4.534751 7.398239 2.765624 2.077136 4.077119 28 H 8.322590 9.362186 5.390530 6.748384 3.151845 29 H 8.364208 10.150491 5.388799 6.852546 3.158950 30 H 8.996904 10.634539 4.645486 7.101115 2.513831 31 H 4.631585 5.659238 4.108018 2.795063 4.239731 32 H 4.600341 5.838322 4.603074 2.889500 5.480717 33 H 4.410678 4.320651 5.751654 3.411180 5.998761 34 H 2.472688 7.000067 5.387003 2.120690 5.813139 35 H 3.704406 6.238259 4.582375 2.567063 3.793302 6 7 8 9 10 6 N 0.000000 7 C 6.461500 0.000000 8 C 6.508058 1.538584 0.000000 9 C 3.803833 5.956808 5.109590 0.000000 10 C 2.430535 8.606850 8.725013 5.719543 0.000000 11 C 4.801348 4.154081 3.244034 2.986236 6.651637 12 C 1.349310 7.592051 7.529076 4.217942 1.501611 13 C 2.755191 7.502644 6.975298 2.552212 3.665371 14 C 5.477861 2.547086 1.500581 3.708584 7.786218 15 C 4.664047 3.577447 2.597012 2.545061 6.857394 16 C 2.410921 6.255733 5.728254 1.511720 4.207937 17 C 4.774817 4.693856 3.921732 2.456630 7.119197 18 C 1.331137 5.719757 5.531942 2.563803 3.638034 19 H 7.960720 1.955607 3.210223 7.858293 9.910789 20 H 4.621060 9.281008 8.594957 3.959901 4.705317 21 H 4.785759 8.355104 7.469711 2.677460 5.658879 22 H 6.534165 1.102744 2.177132 6.153150 8.763723 23 H 5.653235 1.101576 2.173644 5.666035 7.680879 24 H 7.470204 2.151647 1.095833 5.769755 9.739505 25 H 6.740064 2.149020 1.093596 5.273464 8.806666 26 H 4.382276 6.704871 5.815627 1.096787 6.218222 27 H 4.511740 6.266326 5.257769 1.095620 6.201032 28 H 2.727470 8.305078 8.563582 6.179557 1.095758 29 H 2.714478 8.955381 9.160120 6.182687 1.095585 30 H 3.344310 9.502474 9.526819 6.190494 1.090701 31 H 3.961684 4.686127 4.054227 2.858305 5.632919 32 H 5.512933 5.030124 3.910187 3.080593 7.222871 33 H 5.434445 3.636098 2.837486 4.054408 7.222043 34 H 4.949609 5.674864 4.970811 2.718533 7.203275 35 H 2.050604 4.872084 4.786423 2.802365 4.480366 11 12 13 14 15 11 C 0.000000 12 C 5.353771 0.000000 13 C 4.307851 2.298909 0.000000 14 C 2.578301 6.480839 5.747037 0.000000 15 C 1.497880 5.482754 4.501415 1.371327 0.000000 16 C 3.438774 2.706367 1.419790 4.435017 3.279872 17 C 3.686875 5.711496 4.736064 2.458324 2.295107 18 C 3.816204 2.269723 2.373452 4.353751 3.479642 19 H 5.783888 9.074951 9.223206 4.468348 5.456913 20 H 5.619099 3.756615 2.031747 7.393188 6.062495 21 H 4.628808 4.377773 2.097320 6.201728 4.892100 22 H 4.840204 7.763001 7.772175 2.811412 3.974457 23 H 3.823573 6.755041 6.880149 2.789564 3.459189 24 H 4.100575 8.507995 7.835831 2.143375 3.354616 25 H 2.867007 7.628790 6.982671 2.130805 2.752745 26 H 3.995659 4.742119 3.002241 4.348322 3.367592 27 H 2.694269 4.727171 2.779262 3.991435 2.708217 28 H 6.628689 2.141384 4.301338 7.788504 6.936546 29 H 7.347354 2.139731 4.304732 8.185009 7.361361 30 H 7.198420 2.146015 3.855172 8.562376 7.531948 31 H 1.094482 4.385925 3.515240 3.323228 2.150870 32 H 1.096736 5.887239 4.463139 3.245333 2.155434 33 H 1.090531 6.040035 5.249249 2.720129 2.134817 34 H 4.621727 5.818501 4.820994 3.529394 3.316715 35 H 3.732743 3.245014 3.382629 3.630419 3.052569 16 17 18 19 20 16 C 0.000000 17 C 3.379661 0.000000 18 C 1.393087 3.499406 0.000000 19 H 8.048742 6.634601 7.408822 0.000000 20 H 3.334389 6.357976 4.404213 10.986860 0.000000 21 H 2.729563 5.073965 4.086612 10.163286 1.731277 22 H 6.449691 4.533300 5.798646 2.355277 9.638167 23 H 5.715924 4.754225 5.062077 2.361730 8.687779 24 H 6.560235 4.309412 6.433266 3.450899 9.402691 25 H 5.869120 4.555218 5.804815 3.444159 8.457306 26 H 2.183037 2.530816 3.193936 8.644226 4.140272 27 H 2.166868 3.216144 3.369928 8.116065 3.737452 28 H 4.692827 7.451529 3.972354 9.439392 5.424917 29 H 4.698735 7.332228 3.967075 10.250862 5.413012 30 H 4.709163 7.843065 4.414366 10.823726 4.403803 31 H 2.824796 4.038289 3.150732 6.256646 4.888032 32 H 3.789976 4.093096 4.488217 6.626414 5.423732 33 H 4.406779 4.428446 4.579406 5.033976 6.550423 34 H 3.572064 1.082416 3.739239 7.591452 6.349075 35 H 2.159316 2.876893 1.091529 6.585580 5.405054 21 22 23 24 25 21 H 0.000000 22 H 8.691461 0.000000 23 H 7.934630 1.778057 0.000000 24 H 8.157297 2.505883 3.065999 0.000000 25 H 7.375210 3.065986 2.508240 1.751988 0.000000 26 H 2.743388 6.775248 6.510023 6.345149 6.083835 27 H 2.277533 6.621339 5.999695 5.893195 5.213423 28 H 6.316520 8.517535 7.309199 9.615941 8.592641 29 H 6.296103 8.982829 8.056589 10.141604 9.357728 30 H 5.641365 9.716602 8.579359 10.542020 9.534186 31 H 4.180522 5.327229 4.119254 5.007567 3.733174 32 H 4.282380 5.727759 4.822447 4.586863 3.423354 33 H 5.658130 4.504968 3.310159 3.729430 2.179730 34 H 5.084419 5.397525 5.722315 5.289773 5.633387 35 H 4.868604 4.826900 4.292551 5.646861 5.220513 26 27 28 29 30 26 H 0.000000 27 H 1.759355 0.000000 28 H 6.815044 6.617038 0.000000 29 H 6.558896 6.803735 1.758544 0.000000 30 H 6.641169 6.546045 1.786355 1.786979 0.000000 31 H 3.950112 2.652770 5.593946 6.386541 6.149257 32 H 3.974241 2.419999 7.286626 7.970689 7.644640 33 H 5.057330 3.776236 7.045096 7.935962 7.802852 34 H 2.361538 3.591094 7.668699 7.301139 7.892709 35 H 3.397042 3.702889 4.684517 4.678234 5.356709 31 32 33 34 35 31 H 0.000000 32 H 1.776617 0.000000 33 H 1.767558 1.765572 0.000000 34 H 4.856099 4.940947 5.440679 0.000000 35 H 3.310732 4.540289 4.385845 3.226732 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.637075 -1.121390 -1.477061 2 8 0 5.058697 2.253275 0.751336 3 7 0 -3.634747 -1.687411 1.257254 4 7 0 0.498413 -1.387860 -0.173648 5 7 0 -4.027298 0.376657 0.352484 6 7 0 -2.433558 1.541688 -0.985827 7 6 0 3.936353 1.720076 0.083472 8 6 0 3.735742 0.319371 0.687643 9 6 0 -0.903346 -1.752266 0.144424 10 6 0 -4.605743 2.548729 -0.567520 11 6 0 0.840669 -0.241066 2.039758 12 6 0 -3.635205 1.417583 -0.384761 13 6 0 -3.170820 -0.643292 0.521948 14 6 0 2.558226 -0.421573 0.125326 15 6 0 1.327649 -0.653021 0.684476 16 6 0 -1.869708 -0.605293 -0.045034 17 6 0 1.053946 -1.700422 -1.339271 18 6 0 -1.587950 0.530390 -0.801029 19 1 0 5.239044 3.142045 0.408127 20 1 0 -4.585878 -1.630042 1.595230 21 1 0 -3.126038 -2.542321 1.411013 22 1 0 4.099836 1.640396 -1.004171 23 1 0 3.029384 2.325551 0.239283 24 1 0 4.655460 -0.256753 0.535816 25 1 0 3.615729 0.426501 1.769341 26 1 0 -1.145176 -2.616930 -0.485510 27 1 0 -0.902279 -2.107483 1.180862 28 1 0 -4.175916 3.479509 -0.180761 29 1 0 -4.796933 2.708853 -1.634344 30 1 0 -5.544945 2.338984 -0.054164 31 1 0 -0.109725 0.297452 1.971642 32 1 0 0.699488 -1.108903 2.695317 33 1 0 1.567738 0.417885 2.515586 34 1 0 0.533479 -2.258004 -2.107283 35 1 0 -0.614597 0.642484 -1.282125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6485502 0.1891512 0.1716517 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.6341501434 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70450828 A.U. after 11 cycles Convg = 0.9123D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000985036 RMS 0.000195368 Step number 12 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.40D-01 DXMaxT set to 7.20D-01 Eigenvalues --- 0.00020 0.00233 0.00518 0.00913 0.01039 Eigenvalues --- 0.01174 0.01192 0.01453 0.01458 0.01501 Eigenvalues --- 0.01652 0.01794 0.01938 0.02026 0.02039 Eigenvalues --- 0.02166 0.02209 0.02277 0.02770 0.03453 Eigenvalues --- 0.03808 0.04036 0.05125 0.05444 0.05535 Eigenvalues --- 0.05656 0.06347 0.06820 0.07290 0.07462 Eigenvalues --- 0.07524 0.07749 0.09667 0.10330 0.11141 Eigenvalues --- 0.13105 0.13350 0.13487 0.15813 0.15991 Eigenvalues --- 0.16000 0.16003 0.16010 0.16017 0.16039 Eigenvalues --- 0.16067 0.16127 0.16373 0.16445 0.22225 Eigenvalues --- 0.22396 0.22734 0.23339 0.24151 0.24756 Eigenvalues --- 0.24956 0.24998 0.25005 0.25051 0.25094 Eigenvalues --- 0.25174 0.25576 0.27779 0.28631 0.31401 Eigenvalues --- 0.32504 0.33891 0.34035 0.34282 0.34476 Eigenvalues --- 0.34505 0.34532 0.34550 0.34672 0.34702 Eigenvalues --- 0.34707 0.34713 0.34721 0.34776 0.35022 Eigenvalues --- 0.35424 0.36412 0.40102 0.40986 0.41984 Eigenvalues --- 0.42178 0.43380 0.44077 0.49585 0.51114 Eigenvalues --- 0.51346 0.51931 0.52296 0.53353 0.54924 Eigenvalues --- 0.57753 0.61142 0.64030 0.955851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.274 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09350883 RMS(Int)= 0.00473531 Iteration 2 RMS(Cart)= 0.00710886 RMS(Int)= 0.00114333 Iteration 3 RMS(Cart)= 0.00003124 RMS(Int)= 0.00114324 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00114324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30762 0.00028 0.00000 0.00078 0.00078 3.30840 R2 3.19613 0.00036 0.00000 -0.00209 -0.00210 3.19404 R3 2.66579 -0.00067 0.00000 0.00169 0.00169 2.66748 R4 1.83238 0.00006 0.00000 -0.00007 -0.00007 1.83231 R5 2.56759 -0.00039 0.00000 0.00233 0.00233 2.56992 R6 1.91056 -0.00013 0.00000 0.00213 0.00213 1.91269 R7 1.90225 -0.00035 0.00000 0.00201 0.00201 1.90426 R8 2.80221 0.00099 0.00000 -0.00128 -0.00128 2.80093 R9 2.64831 0.00021 0.00000 0.00191 0.00191 2.65022 R10 2.51056 -0.00029 0.00000 0.00086 0.00085 2.51141 R11 2.52177 0.00039 0.00000 -0.00178 -0.00178 2.51999 R12 2.53714 0.00022 0.00000 0.00101 0.00102 2.53816 R13 2.54983 -0.00032 0.00000 0.00242 0.00241 2.55224 R14 2.51548 0.00011 0.00000 -0.00071 -0.00072 2.51477 R15 2.90750 0.00023 0.00000 -0.00185 -0.00185 2.90565 R16 2.08388 0.00009 0.00000 0.00071 0.00071 2.08460 R17 2.08168 0.00003 0.00000 -0.00097 -0.00097 2.08070 R18 2.83569 -0.00044 0.00000 0.00163 0.00163 2.83731 R19 2.07082 -0.00001 0.00000 0.00102 0.00102 2.07184 R20 2.06660 0.00010 0.00000 -0.00124 -0.00124 2.06536 R21 2.85674 -0.00063 0.00000 0.00251 0.00251 2.85925 R22 2.07263 -0.00001 0.00000 -0.00039 -0.00039 2.07224 R23 2.07042 -0.00003 0.00000 -0.00075 -0.00075 2.06967 R24 2.83763 -0.00024 0.00000 0.00164 0.00164 2.83928 R25 2.07068 -0.00006 0.00000 0.00015 0.00015 2.07083 R26 2.07036 -0.00007 0.00000 0.00044 0.00044 2.07080 R27 2.06113 -0.00004 0.00000 -0.00011 -0.00011 2.06101 R28 2.83058 -0.00012 0.00000 0.00094 0.00094 2.83152 R29 2.06827 -0.00003 0.00000 -0.00051 -0.00051 2.06776 R30 2.07253 -0.00003 0.00000 -0.00007 -0.00007 2.07246 R31 2.06080 -0.00000 0.00000 -0.00019 -0.00019 2.06062 R32 2.68301 0.00004 0.00000 -0.00129 -0.00128 2.68173 R33 2.59143 -0.00012 0.00000 0.00024 0.00025 2.59168 R34 2.63255 -0.00005 0.00000 0.00102 0.00102 2.63357 R35 2.04547 -0.00045 0.00000 0.00214 0.00214 2.04761 R36 2.06269 -0.00052 0.00000 0.00361 0.00361 2.06631 A1 1.59093 -0.00027 0.00000 0.00117 0.00117 1.59210 A2 1.90376 0.00001 0.00000 0.00020 0.00020 1.90396 A3 2.04713 0.00005 0.00000 -0.00882 -0.01729 2.02985 A4 2.16851 -0.00009 0.00000 -0.00602 -0.01441 2.15410 A5 2.06298 -0.00002 0.00000 -0.00692 -0.01587 2.04711 A6 2.16140 -0.00018 0.00000 0.00056 0.00056 2.16196 A7 2.12429 0.00017 0.00000 -0.00031 -0.00031 2.12398 A8 1.99673 0.00001 0.00000 -0.00019 -0.00019 1.99654 A9 2.06562 0.00004 0.00000 -0.00004 -0.00003 2.06559 A10 2.01974 0.00037 0.00000 -0.00288 -0.00288 2.01686 A11 1.83582 0.00036 0.00000 -0.00277 -0.00277 1.83305 A12 1.95661 -0.00004 0.00000 -0.00270 -0.00270 1.95392 A13 1.96096 -0.00005 0.00000 0.00009 0.00009 1.96105 A14 1.91862 -0.00021 0.00000 0.00388 0.00387 1.92249 A15 1.91505 -0.00012 0.00000 0.00091 0.00091 1.91596 A16 1.87683 0.00005 0.00000 0.00075 0.00074 1.87758 A17 1.98743 -0.00026 0.00000 0.00556 0.00556 1.99299 A18 1.89103 0.00001 0.00000 -0.00066 -0.00066 1.89037 A19 1.88971 0.00005 0.00000 -0.00194 -0.00194 1.88777 A20 1.92525 0.00012 0.00000 -0.00270 -0.00270 1.92255 A21 1.91019 0.00010 0.00000 -0.00175 -0.00175 1.90844 A22 1.85527 -0.00002 0.00000 0.00125 0.00125 1.85651 A23 1.97246 -0.00014 0.00000 -0.00119 -0.00119 1.97127 A24 1.85352 -0.00003 0.00000 -0.00075 -0.00075 1.85277 A25 1.85633 0.00005 0.00000 0.00093 0.00093 1.85726 A26 1.96624 0.00007 0.00000 0.00198 0.00198 1.96822 A27 1.94461 0.00002 0.00000 -0.00254 -0.00254 1.94207 A28 1.86287 0.00004 0.00000 0.00174 0.00174 1.86461 A29 1.92131 -0.00013 0.00000 0.00087 0.00087 1.92218 A30 1.91920 -0.00010 0.00000 -0.00049 -0.00049 1.91871 A31 1.93308 0.00001 0.00000 -0.00024 -0.00024 1.93284 A32 1.86293 0.00012 0.00000 -0.00171 -0.00171 1.86123 A33 1.91240 0.00006 0.00000 0.00122 0.00122 1.91362 A34 1.91362 0.00004 0.00000 0.00032 0.00032 1.91394 A35 1.94048 -0.00006 0.00000 0.00013 0.00013 1.94061 A36 1.94449 -0.00009 0.00000 -0.00067 -0.00067 1.94382 A37 1.92220 0.00017 0.00000 0.00007 0.00007 1.92227 A38 1.89100 0.00007 0.00000 -0.00026 -0.00026 1.89074 A39 1.88471 -0.00002 0.00000 0.00078 0.00078 1.88550 A40 1.87880 -0.00006 0.00000 -0.00001 -0.00001 1.87879 A41 2.18893 -0.00027 0.00000 0.00171 0.00171 2.19064 A42 2.05435 0.00019 0.00000 -0.00036 -0.00036 2.05398 A43 2.03991 0.00009 0.00000 -0.00135 -0.00135 2.03856 A44 2.02004 -0.00002 0.00000 -0.00160 -0.00165 2.01839 A45 2.15267 0.00006 0.00000 0.00221 0.00217 2.15484 A46 2.11048 -0.00004 0.00000 -0.00059 -0.00062 2.10986 A47 2.10033 -0.00018 0.00000 -0.00290 -0.00291 2.09742 A48 1.92434 0.00019 0.00000 -0.00080 -0.00081 1.92353 A49 2.25843 -0.00001 0.00000 0.00381 0.00379 2.26222 A50 2.10118 0.00004 0.00000 -0.00339 -0.00339 2.09779 A51 1.94959 -0.00010 0.00000 -0.00005 -0.00005 1.94954 A52 2.23224 0.00006 0.00000 0.00341 0.00341 2.23565 A53 2.11234 -0.00050 0.00000 0.00690 0.00690 2.11924 A54 2.16187 0.00044 0.00000 -0.00680 -0.00681 2.15506 A55 2.00852 0.00007 0.00000 -0.00010 -0.00009 2.00843 A56 1.96312 0.00017 0.00000 -0.00014 -0.00016 1.96297 A57 2.17564 -0.00008 0.00000 0.00148 0.00147 2.17711 A58 2.14440 -0.00009 0.00000 -0.00139 -0.00140 2.14299 A59 2.17269 -0.00017 0.00000 0.00172 0.00172 2.17441 A60 2.01227 -0.00001 0.00000 0.00035 0.00035 2.01261 A61 2.09817 0.00017 0.00000 -0.00211 -0.00212 2.09605 D1 -3.13721 0.00013 0.00000 -0.01241 -0.01238 3.13360 D2 -0.00809 0.00018 0.00000 -0.00393 -0.00394 -0.01203 D3 0.00383 -0.00018 0.00000 0.00611 0.00612 0.00995 D4 3.13756 -0.00007 0.00000 -0.00186 -0.00186 3.13569 D5 3.13747 0.00003 0.00000 0.03433 0.03434 -3.11138 D6 1.05293 0.00008 0.00000 0.03283 0.03283 1.08576 D7 -1.06313 0.00008 0.00000 0.03375 0.03375 -1.02937 D8 0.02860 -0.00005 0.00000 0.10846 0.10717 0.13577 D9 -3.11154 -0.00011 0.00000 0.09199 0.09070 -3.02084 D10 3.06557 -0.00076 0.00000 -0.14075 -0.13945 2.92612 D11 -0.07458 -0.00082 0.00000 -0.15722 -0.15592 -0.23050 D12 1.35921 0.00003 0.00000 -0.03250 -0.03250 1.32671 D13 -2.75973 -0.00000 0.00000 -0.03129 -0.03129 -2.79102 D14 -0.77985 0.00005 0.00000 -0.02924 -0.02924 -0.80909 D15 -1.73804 0.00006 0.00000 -0.03435 -0.03435 -1.77240 D16 0.42620 0.00003 0.00000 -0.03314 -0.03315 0.39306 D17 2.40608 0.00009 0.00000 -0.03109 -0.03109 2.37499 D18 0.05213 0.00003 0.00000 0.00353 0.00352 0.05565 D19 -3.10793 0.00004 0.00000 0.00199 0.00199 -3.10594 D20 -3.13088 -0.00000 0.00000 0.00526 0.00525 -3.12563 D21 -0.00775 0.00001 0.00000 0.00372 0.00372 -0.00403 D22 3.10256 0.00010 0.00000 -0.00511 -0.00511 3.09745 D23 -0.03133 -0.00001 0.00000 0.00268 0.00268 -0.02866 D24 0.00140 0.00013 0.00000 -0.00682 -0.00682 -0.00542 D25 -3.13249 0.00003 0.00000 0.00097 0.00097 -3.13152 D26 -0.00114 0.00005 0.00000 -0.00145 -0.00145 -0.00259 D27 3.13910 0.00007 0.00000 -0.00196 -0.00196 3.13714 D28 -3.11771 -0.00007 0.00000 -0.01033 -0.01030 -3.12802 D29 0.02247 -0.00001 0.00000 0.00572 0.00571 0.02818 D30 -0.00925 -0.00005 0.00000 -0.00144 -0.00144 -0.01069 D31 3.13368 -0.00007 0.00000 -0.00093 -0.00093 3.13275 D32 -0.00205 0.00001 0.00000 0.00000 -0.00000 -0.00205 D33 -3.13153 -0.00001 0.00000 0.00366 0.00366 -3.12786 D34 3.12235 0.00003 0.00000 0.00865 0.00865 3.13099 D35 -1.01169 0.00001 0.00000 0.00848 0.00848 -1.00321 D36 0.99353 0.00002 0.00000 0.00860 0.00860 1.00213 D37 -1.05117 0.00008 0.00000 0.00588 0.00588 -1.04530 D38 1.09798 0.00006 0.00000 0.00572 0.00571 1.10369 D39 3.10320 0.00007 0.00000 0.00583 0.00583 3.10903 D40 1.00941 -0.00006 0.00000 0.00967 0.00967 1.01908 D41 -3.12462 -0.00008 0.00000 0.00950 0.00951 -3.11512 D42 -1.11940 -0.00006 0.00000 0.00962 0.00962 -1.10978 D43 1.30699 0.00007 0.00000 -0.15657 -0.15657 1.15042 D44 -1.81946 0.00001 0.00000 -0.16680 -0.16680 -1.98626 D45 -0.82339 0.00016 0.00000 -0.15764 -0.15764 -0.98103 D46 2.33335 0.00009 0.00000 -0.16788 -0.16787 2.16547 D47 -2.85873 0.00005 0.00000 -0.15656 -0.15656 -3.01529 D48 0.29801 -0.00002 0.00000 -0.16679 -0.16679 0.13121 D49 -2.85707 -0.00001 0.00000 0.08905 0.08905 -2.76801 D50 0.31863 -0.00009 0.00000 0.08877 0.08876 0.40740 D51 1.32508 0.00009 0.00000 0.08944 0.08944 1.41452 D52 -1.78241 0.00001 0.00000 0.08915 0.08915 -1.69325 D53 -0.76805 -0.00003 0.00000 0.08763 0.08763 -0.68042 D54 2.40765 -0.00011 0.00000 0.08734 0.08734 2.49499 D55 2.10476 -0.00001 0.00000 0.01256 0.01256 2.11732 D56 -1.03806 0.00001 0.00000 0.01210 0.01210 -1.02596 D57 -2.13071 0.00001 0.00000 0.01070 0.01070 -2.12000 D58 1.00966 0.00002 0.00000 0.01024 0.01024 1.01989 D59 -0.01291 0.00000 0.00000 0.01061 0.01061 -0.00230 D60 3.12745 0.00002 0.00000 0.01015 0.01015 3.13760 D61 -0.93643 -0.00002 0.00000 0.01296 0.01296 -0.92347 D62 2.22690 -0.00003 0.00000 0.01483 0.01483 2.24173 D63 1.17483 -0.00004 0.00000 0.01225 0.01225 1.18708 D64 -1.94502 -0.00005 0.00000 0.01412 0.01412 -1.93090 D65 -3.02480 -0.00006 0.00000 0.01186 0.01185 -3.01295 D66 0.13853 -0.00007 0.00000 0.01372 0.01372 0.15225 D67 -0.00167 -0.00004 0.00000 0.01042 0.01043 0.00875 D68 3.10865 0.00004 0.00000 0.01054 0.01056 3.11920 D69 3.14144 -0.00010 0.00000 -0.00687 -0.00687 3.13456 D70 -0.03143 -0.00002 0.00000 -0.00675 -0.00675 -0.03817 D71 0.01021 -0.00014 0.00000 0.00094 0.00094 0.01115 D72 3.13162 -0.00013 0.00000 -0.00083 -0.00083 3.13078 D73 3.13786 -0.00008 0.00000 0.01034 0.01035 -3.13497 D74 -0.02391 -0.00007 0.00000 0.00857 0.00858 -0.01534 D75 3.13064 0.00009 0.00000 0.00431 0.00431 3.13495 D76 -0.02363 0.00011 0.00000 0.00050 0.00050 -0.02313 D77 0.02132 0.00002 0.00000 0.00390 0.00390 0.02522 D78 -3.13295 0.00004 0.00000 0.00009 0.00009 -3.13286 Item Value Threshold Converged? Maximum Force 0.000985 0.002500 YES RMS Force 0.000195 0.001667 YES Maximum Displacement 0.380323 0.010000 NO RMS Displacement 0.094379 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.654733 0.000000 3 N 6.864254 9.552404 0.000000 4 N 2.517940 5.937358 4.370852 0.000000 5 N 7.067845 9.318918 2.287910 4.874178 0.000000 6 N 5.753494 7.834496 4.114291 4.226276 2.386387 7 C 3.405018 1.411568 8.422507 4.682640 8.153638 8 C 2.821661 2.341401 7.575705 3.762646 7.704811 9 C 3.943167 7.259776 2.961987 1.482190 3.790412 10 C 8.168150 9.824337 4.713503 6.450413 2.428475 11 C 4.047030 5.173061 4.624435 2.515091 5.080407 12 C 6.853211 8.875047 3.512342 4.993276 1.333523 13 C 6.159441 8.758770 1.359943 3.797420 1.343136 14 C 1.750730 3.716575 6.360750 2.295669 6.587520 15 C 2.570005 4.778648 5.027130 1.402437 5.404619 16 C 4.761190 7.604371 2.447779 2.496958 2.403080 17 C 1.690211 5.989147 5.391268 1.328980 5.768134 18 C 4.596353 7.154625 3.655046 2.911698 2.701829 19 H 5.261478 0.969615 10.178495 6.623907 9.756665 20 H 7.862848 10.442773 1.012152 5.376757 2.413109 21 H 6.616587 9.557186 1.007689 4.128856 3.224048 22 H 3.049154 2.091307 8.804594 4.822992 8.494360 23 H 3.750134 2.094605 7.953920 4.585982 7.439217 24 H 3.038120 2.543581 8.307967 4.343833 8.623138 25 H 3.738632 2.539445 7.424222 4.093677 7.608840 26 H 4.180907 8.011286 3.263353 2.074583 4.273308 27 H 4.531258 7.472128 2.723372 2.076962 4.063574 28 H 8.281964 9.407751 5.394528 6.725401 3.156268 29 H 8.402095 10.266639 5.386159 6.865079 3.154989 30 H 8.991408 10.669187 4.644583 7.088830 2.513488 31 H 4.632902 5.800512 3.937201 2.788280 4.107897 32 H 4.598153 5.921992 4.460999 2.891894 5.386329 33 H 4.414486 4.451358 5.587871 3.410390 5.864258 34 H 2.473487 6.977975 5.464742 2.121261 5.871915 35 H 3.719887 6.396834 4.585285 2.586509 3.794391 6 7 8 9 10 6 N 0.000000 7 C 6.595758 0.000000 8 C 6.517755 1.537606 0.000000 9 C 3.802656 6.025563 5.112783 0.000000 10 C 2.431350 8.708091 8.678160 5.720869 0.000000 11 C 4.794419 4.294285 3.253371 2.983611 6.577556 12 C 1.350587 7.693243 7.491583 4.218414 1.502481 13 C 2.757116 7.570663 6.919810 2.557754 3.665825 14 C 5.479723 2.551578 1.501441 3.708928 7.749208 15 C 4.663526 3.649049 2.600233 2.545726 6.816576 16 C 2.412159 6.349047 5.719369 1.513048 4.207843 17 C 4.785950 4.674708 3.922453 2.456206 7.138906 18 C 1.330757 5.855730 5.562918 2.560799 3.637437 19 H 8.118856 1.956501 3.207891 7.931829 10.038210 20 H 4.609491 9.334531 8.520796 3.967612 4.690638 21 H 4.779386 8.433437 7.447603 2.695834 5.647434 22 H 6.767797 1.103122 2.179388 6.229219 8.985584 23 H 5.792688 1.101061 2.173067 5.785961 7.794245 24 H 7.495335 2.150697 1.096373 5.732306 9.702691 25 H 6.645821 2.146241 1.092940 5.265252 8.631572 26 H 4.359800 6.740649 5.819923 1.096582 6.225203 27 H 4.524941 6.360218 5.269372 1.095221 6.201225 28 H 2.723871 8.385285 8.490149 6.179608 1.095836 29 H 2.718429 9.099117 9.164342 6.184012 1.095818 30 H 3.345338 9.580544 9.451010 6.193206 1.090641 31 H 3.952801 4.863148 4.072509 2.844098 5.550270 32 H 5.514915 5.143311 3.907991 3.087653 7.162564 33 H 5.416387 3.801769 2.852196 4.050715 7.119242 34 H 4.962610 5.645096 4.972604 2.717279 7.247830 35 H 2.052045 5.043210 4.874258 2.794535 4.482520 11 12 13 14 15 11 C 0.000000 12 C 5.286421 0.000000 13 C 4.206114 2.298543 0.000000 14 C 2.581011 6.449582 5.703879 0.000000 15 C 1.498377 5.446180 4.447615 1.371457 0.000000 16 C 3.405104 2.705409 1.419112 4.425423 3.264438 17 C 3.686898 5.729925 4.759476 2.459251 2.296200 18 C 3.836216 2.268428 2.373264 4.373398 3.498580 19 H 5.923738 9.197090 9.300439 4.471980 5.522367 20 H 5.498519 3.742015 2.023292 7.339913 6.000083 21 H 4.571584 4.367234 2.091521 6.189409 4.872072 22 H 4.979256 7.965766 7.901043 2.817911 4.049475 23 H 4.061387 6.879018 7.002920 2.799881 3.580315 24 H 4.026961 8.472115 7.748945 2.142591 3.313103 25 H 2.847803 7.480221 6.853551 2.129798 2.741517 26 H 4.000293 4.747463 3.045627 4.350095 3.371714 27 H 2.710618 4.726307 2.758737 3.998152 2.718963 28 H 6.560120 2.142831 4.306027 7.725659 6.882872 29 H 7.303345 2.140313 4.301837 8.190250 7.352531 30 H 7.089238 2.146562 3.855409 8.506467 7.471339 31 H 1.094214 4.305953 3.387109 3.329061 2.151194 32 H 1.096699 5.834028 4.373196 3.242725 2.155365 33 H 1.090432 5.950183 5.131302 2.725162 2.135226 34 H 4.621562 5.858872 4.876567 3.531609 3.318533 35 H 3.817374 3.246392 3.383438 3.694986 3.119833 16 17 18 19 20 16 C 0.000000 17 C 3.394933 0.000000 18 C 1.393626 3.507587 0.000000 19 H 8.151599 6.617568 7.560373 0.000000 20 H 3.327244 6.382876 4.393472 11.047466 0.000000 21 H 2.728819 5.103920 4.082415 10.248320 1.724873 22 H 6.591072 4.508983 6.006499 2.365639 9.740680 23 H 5.851812 4.731748 5.212909 2.350891 8.815187 24 H 6.529145 4.322612 6.468726 3.451925 9.274378 25 H 5.802018 4.560106 5.756664 3.433724 8.321490 26 H 2.185444 2.523031 3.159780 8.683782 4.204683 27 H 2.165930 3.208320 3.385901 8.217138 3.711017 28 H 4.693197 7.441001 3.969215 9.549621 5.429597 29 H 4.698827 7.377038 3.969030 10.426676 5.379992 30 H 4.708693 7.867138 4.413596 10.922542 4.390004 31 H 2.776200 4.035394 3.169280 6.444172 4.742691 32 H 3.767666 4.093093 4.512973 6.742693 5.309526 33 H 4.366383 4.429830 4.594336 5.199661 6.406666 34 H 3.597590 1.083549 3.738674 7.562737 6.412452 35 H 2.160099 2.868031 1.093442 6.770405 5.396118 21 22 23 24 25 21 H 0.000000 22 H 8.786405 0.000000 23 H 8.089858 1.778431 0.000000 24 H 8.071124 2.510379 3.065336 0.000000 25 H 7.329255 3.066031 2.502163 1.752713 0.000000 26 H 2.810023 6.804528 6.583890 6.318762 6.094620 27 H 2.263297 6.704261 6.173976 5.830607 5.233648 28 H 6.325027 8.721717 7.401816 9.553710 8.386898 29 H 6.265638 9.255447 8.191316 10.171228 9.231193 30 H 5.629331 9.914649 8.681039 10.465869 9.327723 31 H 4.100740 5.525724 4.397243 4.958797 3.691283 32 H 4.230342 5.820128 5.045043 4.473287 3.435821 33 H 5.592215 4.665173 3.580222 3.657219 2.147341 34 H 5.134916 5.359303 5.682451 5.311404 5.641071 35 H 4.866297 5.064570 4.456860 5.751559 5.237572 26 27 28 29 30 26 H 0.000000 27 H 1.760007 0.000000 28 H 6.814642 6.631546 0.000000 29 H 6.555334 6.799350 1.757678 0.000000 30 H 6.665439 6.537645 1.787138 1.787320 0.000000 31 H 3.937696 2.661073 5.529115 6.330645 6.027442 32 H 3.995021 2.442728 7.238894 7.931903 7.549598 33 H 5.061523 3.793271 6.943557 7.872513 7.656707 34 H 2.346957 3.577257 7.678849 7.363999 7.953059 35 H 3.332980 3.727939 4.681726 4.685019 5.358603 31 32 33 34 35 31 H 0.000000 32 H 1.776201 0.000000 33 H 1.767763 1.765457 0.000000 34 H 4.850950 4.942095 5.441914 0.000000 35 H 3.399007 4.616674 4.476414 3.180311 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.656080 -1.061083 -1.452899 2 8 0 5.125783 2.189724 0.783027 3 7 0 -3.598760 -1.664308 1.309543 4 7 0 0.489244 -1.383183 -0.211490 5 7 0 -4.009747 0.391704 0.393880 6 7 0 -2.466603 1.524089 -1.031342 7 6 0 4.037440 1.660787 0.056213 8 6 0 3.685868 0.343499 0.767114 9 6 0 -0.915064 -1.771427 0.060675 10 6 0 -4.604773 2.561974 -0.519008 11 6 0 0.752932 -0.276105 2.031394 12 6 0 -3.640141 1.419588 -0.371058 13 6 0 -3.159753 -0.639150 0.531231 14 6 0 2.526708 -0.392854 0.160108 15 6 0 1.285280 -0.652078 0.682177 16 6 0 -1.885567 -0.620887 -0.093265 17 6 0 1.081772 -1.670028 -1.365968 18 6 0 -1.626855 0.503704 -0.874646 19 1 0 5.379934 3.042437 0.397748 20 1 0 -4.563309 -1.616189 1.612498 21 1 0 -3.146065 -2.563676 1.350054 22 1 0 4.300855 1.465630 -0.997070 23 1 0 3.164388 2.331671 0.061813 24 1 0 4.577768 -0.294095 0.771741 25 1 0 3.463462 0.569663 1.813012 26 1 0 -1.136876 -2.606954 -0.614001 27 1 0 -0.933226 -2.172984 1.079464 28 1 0 -4.141845 3.493564 -0.174487 29 1 0 -4.852631 2.707097 -1.576516 30 1 0 -5.516540 2.373702 0.049088 31 1 0 -0.210266 0.236302 1.947783 32 1 0 0.619947 -1.158654 2.668710 33 1 0 1.449185 0.394293 2.536209 34 1 0 0.588294 -2.221088 -2.157731 35 1 0 -0.672638 0.598558 -1.400087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6551239 0.1876887 0.1715182 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.5354672721 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70462354 A.U. after 13 cycles Convg = 0.3538D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001803451 RMS 0.000424073 Step number 13 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.60D+00 RLast= 5.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00008 0.00235 0.00607 0.00917 0.01062 Eigenvalues --- 0.01179 0.01195 0.01456 0.01474 0.01539 Eigenvalues --- 0.01698 0.01803 0.01935 0.02039 0.02052 Eigenvalues --- 0.02167 0.02214 0.02276 0.02786 0.03455 Eigenvalues --- 0.03794 0.04017 0.05156 0.05452 0.05544 Eigenvalues --- 0.05711 0.06444 0.06828 0.07291 0.07462 Eigenvalues --- 0.07521 0.07786 0.09709 0.10318 0.11141 Eigenvalues --- 0.13133 0.13341 0.13490 0.15869 0.15992 Eigenvalues --- 0.16000 0.16003 0.16010 0.16030 0.16042 Eigenvalues --- 0.16083 0.16322 0.16406 0.17143 0.22236 Eigenvalues --- 0.22431 0.22737 0.23429 0.24149 0.24852 Eigenvalues --- 0.24996 0.24999 0.25051 0.25056 0.25157 Eigenvalues --- 0.25538 0.26260 0.28118 0.28682 0.31399 Eigenvalues --- 0.32614 0.33885 0.34044 0.34284 0.34479 Eigenvalues --- 0.34505 0.34535 0.34577 0.34674 0.34707 Eigenvalues --- 0.34709 0.34718 0.34726 0.34803 0.35031 Eigenvalues --- 0.35422 0.36582 0.40196 0.40982 0.41965 Eigenvalues --- 0.42236 0.43411 0.44080 0.49825 0.51117 Eigenvalues --- 0.51367 0.51919 0.52699 0.53350 0.55008 Eigenvalues --- 0.60216 0.61141 0.74335 1.216031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.019 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.12010526 RMS(Int)= 0.00861855 Iteration 2 RMS(Cart)= 0.01547095 RMS(Int)= 0.00222629 Iteration 3 RMS(Cart)= 0.00021304 RMS(Int)= 0.00222400 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00222400 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00222400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30840 0.00051 0.00000 0.00131 0.00131 3.30971 R2 3.19404 0.00093 0.00000 -0.00248 -0.00249 3.19155 R3 2.66748 -0.00116 0.00000 0.00128 0.00128 2.66876 R4 1.83231 0.00011 0.00000 -0.00010 -0.00010 1.83220 R5 2.56992 0.00096 0.00000 0.00574 0.00574 2.57566 R6 1.91269 -0.00049 0.00000 0.00389 0.00389 1.91658 R7 1.90426 -0.00064 0.00000 0.00368 0.00368 1.90794 R8 2.80093 0.00180 0.00000 0.00005 0.00005 2.80098 R9 2.65022 -0.00018 0.00000 0.00295 0.00295 2.65318 R10 2.51141 -0.00070 0.00000 0.00089 0.00089 2.51229 R11 2.51999 0.00095 0.00000 -0.00196 -0.00197 2.51803 R12 2.53816 0.00012 0.00000 0.00128 0.00129 2.53945 R13 2.55224 -0.00085 0.00000 0.00309 0.00308 2.55532 R14 2.51477 0.00003 0.00000 -0.00086 -0.00086 2.51390 R15 2.90565 0.00029 0.00000 -0.00225 -0.00225 2.90341 R16 2.08460 0.00014 0.00000 0.00109 0.00109 2.08568 R17 2.08070 0.00018 0.00000 -0.00097 -0.00097 2.07973 R18 2.83731 -0.00103 0.00000 0.00210 0.00210 2.83941 R19 2.07184 0.00005 0.00000 0.00148 0.00148 2.07332 R20 2.06536 0.00036 0.00000 -0.00118 -0.00118 2.06417 R21 2.85925 -0.00119 0.00000 0.00270 0.00270 2.86195 R22 2.07224 -0.00001 0.00000 -0.00067 -0.00067 2.07157 R23 2.06967 -0.00004 0.00000 -0.00118 -0.00118 2.06849 R24 2.83928 -0.00074 0.00000 0.00229 0.00229 2.84156 R25 2.07083 -0.00016 0.00000 0.00016 0.00016 2.07099 R26 2.07080 -0.00015 0.00000 0.00054 0.00054 2.07134 R27 2.06101 -0.00003 0.00000 -0.00022 -0.00022 2.06079 R28 2.83152 -0.00037 0.00000 0.00119 0.00119 2.83271 R29 2.06776 -0.00003 0.00000 -0.00072 -0.00072 2.06704 R30 2.07246 -0.00001 0.00000 -0.00014 -0.00014 2.07232 R31 2.06062 0.00002 0.00000 -0.00006 -0.00006 2.06056 R32 2.68173 -0.00013 0.00000 -0.00207 -0.00206 2.67967 R33 2.59168 -0.00035 0.00000 -0.00011 -0.00011 2.59157 R34 2.63357 0.00003 0.00000 0.00124 0.00124 2.63481 R35 2.04761 -0.00127 0.00000 0.00283 0.00283 2.05044 R36 2.06631 -0.00166 0.00000 0.00492 0.00492 2.07123 A1 1.59210 -0.00080 0.00000 0.00136 0.00137 1.59347 A2 1.90396 -0.00006 0.00000 0.00066 0.00066 1.90462 A3 2.02985 0.00058 0.00000 -0.03363 -0.04851 1.98134 A4 2.15410 -0.00074 0.00000 -0.03307 -0.04739 2.10670 A5 2.04711 -0.00006 0.00000 -0.03413 -0.05255 1.99456 A6 2.16196 -0.00034 0.00000 0.00040 0.00040 2.16236 A7 2.12398 0.00033 0.00000 0.00009 0.00009 2.12407 A8 1.99654 0.00001 0.00000 -0.00037 -0.00038 1.99617 A9 2.06559 0.00023 0.00000 -0.00004 -0.00002 2.06556 A10 2.01686 0.00093 0.00000 -0.00349 -0.00350 2.01335 A11 1.83305 0.00083 0.00000 -0.00319 -0.00318 1.82987 A12 1.95392 -0.00015 0.00000 -0.00377 -0.00377 1.95015 A13 1.96105 -0.00017 0.00000 0.00016 0.00017 1.96121 A14 1.92249 -0.00045 0.00000 0.00496 0.00496 1.92745 A15 1.91596 -0.00019 0.00000 0.00170 0.00170 1.91765 A16 1.87758 0.00011 0.00000 0.00036 0.00034 1.87792 A17 1.99299 -0.00060 0.00000 0.00793 0.00794 2.00093 A18 1.89037 0.00012 0.00000 -0.00192 -0.00191 1.88846 A19 1.88777 0.00011 0.00000 -0.00232 -0.00232 1.88545 A20 1.92255 0.00021 0.00000 -0.00401 -0.00401 1.91854 A21 1.90844 0.00026 0.00000 -0.00204 -0.00204 1.90640 A22 1.85651 -0.00007 0.00000 0.00204 0.00203 1.85854 A23 1.97127 -0.00012 0.00000 -0.00151 -0.00151 1.96976 A24 1.85277 -0.00010 0.00000 -0.00114 -0.00114 1.85163 A25 1.85726 0.00010 0.00000 0.00091 0.00090 1.85816 A26 1.96822 0.00014 0.00000 0.00284 0.00284 1.97106 A27 1.94207 -0.00005 0.00000 -0.00373 -0.00373 1.93835 A28 1.86461 0.00004 0.00000 0.00288 0.00288 1.86749 A29 1.92218 -0.00027 0.00000 0.00092 0.00092 1.92309 A30 1.91871 -0.00012 0.00000 -0.00082 -0.00082 1.91790 A31 1.93284 0.00008 0.00000 -0.00049 -0.00049 1.93235 A32 1.86123 0.00027 0.00000 -0.00219 -0.00219 1.85904 A33 1.91362 0.00005 0.00000 0.00186 0.00186 1.91548 A34 1.91394 -0.00001 0.00000 0.00068 0.00068 1.91462 A35 1.94061 -0.00009 0.00000 0.00069 0.00069 1.94130 A36 1.94382 -0.00011 0.00000 -0.00109 -0.00109 1.94272 A37 1.92227 0.00027 0.00000 -0.00039 -0.00039 1.92188 A38 1.89074 0.00010 0.00000 -0.00023 -0.00023 1.89051 A39 1.88550 -0.00004 0.00000 0.00151 0.00151 1.88700 A40 1.87879 -0.00013 0.00000 -0.00044 -0.00044 1.87834 A41 2.19064 -0.00077 0.00000 0.00201 0.00201 2.19265 A42 2.05398 0.00045 0.00000 -0.00048 -0.00048 2.05351 A43 2.03856 0.00032 0.00000 -0.00154 -0.00154 2.03702 A44 2.01839 0.00029 0.00000 -0.00171 -0.00180 2.01658 A45 2.15484 -0.00019 0.00000 0.00227 0.00218 2.15701 A46 2.10986 -0.00010 0.00000 -0.00088 -0.00094 2.10893 A47 2.09742 -0.00000 0.00000 -0.00298 -0.00303 2.09439 A48 1.92353 0.00046 0.00000 -0.00094 -0.00096 1.92257 A49 2.26222 -0.00046 0.00000 0.00399 0.00394 2.26616 A50 2.09779 0.00034 0.00000 -0.00382 -0.00383 2.09396 A51 1.94954 -0.00010 0.00000 -0.00003 -0.00002 1.94952 A52 2.23565 -0.00024 0.00000 0.00375 0.00374 2.23939 A53 2.11924 -0.00098 0.00000 0.00813 0.00812 2.12736 A54 2.15506 0.00082 0.00000 -0.00827 -0.00829 2.14678 A55 2.00843 0.00017 0.00000 0.00028 0.00029 2.00873 A56 1.96297 0.00043 0.00000 -0.00009 -0.00010 1.96286 A57 2.17711 -0.00040 0.00000 0.00225 0.00224 2.17935 A58 2.14299 -0.00003 0.00000 -0.00228 -0.00228 2.14071 A59 2.17441 -0.00046 0.00000 0.00186 0.00186 2.17627 A60 2.01261 0.00006 0.00000 0.00067 0.00067 2.01328 A61 2.09605 0.00040 0.00000 -0.00258 -0.00258 2.09347 D1 3.13360 0.00021 0.00000 -0.01865 -0.01861 3.11499 D2 -0.01203 0.00039 0.00000 -0.00400 -0.00401 -0.01604 D3 0.00995 -0.00041 0.00000 0.00659 0.00660 0.01655 D4 3.13569 -0.00007 0.00000 -0.00145 -0.00146 3.13423 D5 -3.11138 -0.00007 0.00000 0.04719 0.04719 -3.06418 D6 1.08576 0.00004 0.00000 0.04520 0.04519 1.13096 D7 -1.02937 0.00013 0.00000 0.04735 0.04735 -0.98202 D8 0.13577 -0.00055 0.00000 0.13754 0.13256 0.26833 D9 -3.02084 -0.00063 0.00000 0.11357 0.10859 -2.91226 D10 2.92612 -0.00125 0.00000 -0.19719 -0.19220 2.73392 D11 -0.23050 -0.00132 0.00000 -0.22116 -0.21617 -0.44667 D12 1.32671 0.00005 0.00000 -0.04218 -0.04218 1.28453 D13 -2.79102 0.00007 0.00000 -0.04038 -0.04038 -2.83140 D14 -0.80909 0.00012 0.00000 -0.03722 -0.03722 -0.84631 D15 -1.77240 0.00008 0.00000 -0.04591 -0.04591 -1.81831 D16 0.39306 0.00011 0.00000 -0.04410 -0.04411 0.34895 D17 2.37499 0.00015 0.00000 -0.04095 -0.04095 2.33404 D18 0.05565 0.00003 0.00000 0.00571 0.00570 0.06135 D19 -3.10594 -0.00002 0.00000 0.00094 0.00094 -3.10500 D20 -3.12563 0.00001 0.00000 0.00920 0.00919 -3.11644 D21 -0.00403 -0.00004 0.00000 0.00443 0.00443 0.00039 D22 3.09745 0.00030 0.00000 -0.00417 -0.00417 3.09327 D23 -0.02866 -0.00003 0.00000 0.00364 0.00363 -0.02502 D24 -0.00542 0.00034 0.00000 -0.00758 -0.00759 -0.01300 D25 -3.13152 0.00001 0.00000 0.00023 0.00022 -3.13130 D26 -0.00259 0.00012 0.00000 -0.00079 -0.00078 -0.00338 D27 3.13714 0.00010 0.00000 -0.00149 -0.00148 3.13566 D28 -3.12802 -0.00011 0.00000 -0.01618 -0.01615 3.13902 D29 0.02818 -0.00003 0.00000 0.00709 0.00708 0.03527 D30 -0.01069 -0.00014 0.00000 -0.00328 -0.00328 -0.01396 D31 3.13275 -0.00011 0.00000 -0.00259 -0.00258 3.13017 D32 -0.00205 0.00006 0.00000 0.00103 0.00102 -0.00103 D33 -3.12786 -0.00002 0.00000 0.00476 0.00475 -3.12311 D34 3.13099 0.00007 0.00000 0.01040 0.01040 3.14140 D35 -1.00321 0.00002 0.00000 0.00923 0.00923 -0.99398 D36 1.00213 0.00005 0.00000 0.00943 0.00944 1.01156 D37 -1.04530 0.00014 0.00000 0.00668 0.00667 -1.03862 D38 1.10369 0.00008 0.00000 0.00550 0.00550 1.10919 D39 3.10903 0.00012 0.00000 0.00571 0.00570 3.11473 D40 1.01908 -0.00012 0.00000 0.01116 0.01116 1.03024 D41 -3.11512 -0.00017 0.00000 0.00999 0.00999 -3.10513 D42 -1.10978 -0.00013 0.00000 0.01019 0.01019 -1.09959 D43 1.15042 0.00018 0.00000 -0.20469 -0.20469 0.94572 D44 -1.98626 -0.00003 0.00000 -0.22252 -0.22252 -2.20878 D45 -0.98103 0.00030 0.00000 -0.20481 -0.20480 -1.18583 D46 2.16547 0.00008 0.00000 -0.22263 -0.22263 1.94284 D47 -3.01529 0.00011 0.00000 -0.20377 -0.20377 3.06413 D48 0.13121 -0.00010 0.00000 -0.22159 -0.22160 -0.09038 D49 -2.76801 0.00005 0.00000 0.12015 0.12015 -2.64787 D50 0.40740 -0.00013 0.00000 0.11509 0.11509 0.52249 D51 1.41452 0.00017 0.00000 0.12067 0.12067 1.53518 D52 -1.69325 -0.00001 0.00000 0.11561 0.11561 -1.57765 D53 -0.68042 0.00006 0.00000 0.11764 0.11764 -0.56278 D54 2.49499 -0.00013 0.00000 0.11258 0.11259 2.60758 D55 2.11732 -0.00003 0.00000 0.01718 0.01718 2.13450 D56 -1.02596 -0.00006 0.00000 0.01654 0.01654 -1.00942 D57 -2.12000 0.00007 0.00000 0.01456 0.01456 -2.10545 D58 1.01989 0.00004 0.00000 0.01393 0.01393 1.03382 D59 -0.00230 0.00003 0.00000 0.01455 0.01455 0.01225 D60 3.13760 0.00000 0.00000 0.01392 0.01392 -3.13167 D61 -0.92347 -0.00006 0.00000 0.01184 0.01184 -0.91164 D62 2.24173 -0.00001 0.00000 0.01755 0.01755 2.25928 D63 1.18708 -0.00008 0.00000 0.01127 0.01126 1.19835 D64 -1.93090 -0.00003 0.00000 0.01698 0.01698 -1.91392 D65 -3.01295 -0.00013 0.00000 0.00976 0.00976 -3.00319 D66 0.15225 -0.00009 0.00000 0.01547 0.01547 0.16772 D67 0.00875 -0.00014 0.00000 0.01193 0.01193 0.02068 D68 3.11920 0.00004 0.00000 0.01641 0.01644 3.13564 D69 3.13456 -0.00022 0.00000 -0.01325 -0.01327 3.12129 D70 -0.03817 -0.00004 0.00000 -0.00877 -0.00876 -0.04693 D71 0.01115 -0.00026 0.00000 0.00061 0.00061 0.01176 D72 3.13078 -0.00030 0.00000 -0.00475 -0.00477 3.12601 D73 -3.13497 -0.00007 0.00000 0.01702 0.01705 -3.11792 D74 -0.01534 -0.00011 0.00000 0.01166 0.01167 -0.00366 D75 3.13495 0.00018 0.00000 0.00961 0.00959 -3.13864 D76 -0.02313 0.00025 0.00000 0.00574 0.00573 -0.01740 D77 0.02522 0.00002 0.00000 0.00469 0.00470 0.02992 D78 -3.13286 0.00010 0.00000 0.00083 0.00084 -3.13203 Item Value Threshold Converged? Maximum Force 0.001803 0.002500 YES RMS Force 0.000424 0.001667 YES Maximum Displacement 0.551485 0.010000 NO RMS Displacement 0.127975 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.586801 0.000000 3 N 6.845494 9.521745 0.000000 4 N 2.517073 5.971170 4.342482 0.000000 5 N 7.056828 9.361983 2.289761 4.853742 0.000000 6 N 5.772693 8.007480 4.119666 4.234156 2.388151 7 C 3.299369 1.412246 8.454084 4.732573 8.256225 8 C 2.820771 2.338105 7.444289 3.765942 7.610085 9 C 3.942166 7.320720 2.976003 1.482217 3.794949 10 C 8.166823 9.929591 4.715065 6.439295 2.428315 11 C 4.048224 5.293433 4.421371 2.514210 4.931590 12 C 6.853738 8.978554 3.513817 4.983269 1.332483 13 C 6.150499 8.794350 1.362979 3.777985 1.343818 14 C 1.751425 3.719098 6.262757 2.296905 6.513623 15 C 2.569719 4.834617 4.914583 1.404000 5.320431 16 C 4.769141 7.696390 2.450902 2.496926 2.402073 17 C 1.688894 5.972886 5.418979 1.329449 5.793930 18 C 4.623977 7.327393 3.658797 2.930083 2.700824 19 H 5.171089 0.969561 10.209224 6.673180 9.874037 20 H 7.838209 10.428670 1.014210 5.344489 2.381117 21 H 6.638539 9.610208 1.009636 4.142487 3.193386 22 H 2.929351 2.089739 8.881354 4.872833 8.690221 23 H 3.587655 2.094910 8.103105 4.681340 7.633076 24 H 3.124716 2.533696 8.081482 4.308917 8.472872 25 H 3.739032 2.537474 7.235413 4.097384 7.401140 26 H 4.174862 8.041472 3.373524 2.073487 4.318253 27 H 4.526495 7.550432 2.672465 2.077204 4.046455 28 H 8.232430 9.493493 5.400745 6.694605 3.162299 29 H 8.458317 10.444635 5.384680 6.882536 3.149677 30 H 8.978533 10.722716 4.644731 7.067875 2.513099 31 H 4.635875 5.968224 3.706387 2.782408 3.932996 32 H 4.594009 6.006057 4.255801 2.893686 5.253056 33 H 4.418653 4.601625 5.357625 3.409882 5.682957 34 H 2.474861 6.953269 5.553640 2.121654 5.944053 35 H 3.770095 6.637719 4.590045 2.626034 3.796063 6 7 8 9 10 6 N 0.000000 7 C 6.806113 0.000000 8 C 6.541678 1.536416 0.000000 9 C 3.800861 6.109669 5.117137 0.000000 10 C 2.432612 8.867765 8.615493 5.722079 0.000000 11 C 4.788572 4.457360 3.263327 2.981298 6.477182 12 C 1.352217 7.847840 7.442381 4.218472 1.503691 13 C 2.759560 7.659193 6.838466 2.563866 3.666613 14 C 5.491021 2.558032 1.502552 3.710169 7.698550 15 C 4.667707 3.733892 2.603597 2.547391 6.759772 16 C 2.413515 6.478587 5.709538 1.514476 4.207627 17 C 4.808474 4.652607 3.923442 2.456695 7.165052 18 C 1.330300 6.060880 5.615973 2.556925 3.636950 19 H 8.359493 1.957496 3.204203 8.020241 10.231758 20 H 4.576414 9.380707 8.398190 3.967175 4.656318 21 H 4.752668 8.527782 7.419462 2.723111 5.611215 22 H 7.094029 1.103697 2.182388 6.313632 9.285467 23 H 6.043482 1.100548 2.172879 5.942774 8.012137 24 H 7.513605 2.148808 1.097156 5.674390 9.619571 25 H 6.540673 2.143017 1.092314 5.268320 8.411103 26 H 4.330139 6.781801 5.825064 1.096226 6.235530 27 H 4.538872 6.463702 5.282835 1.094595 6.199907 28 H 2.718964 8.522769 8.398566 6.177781 1.095923 29 H 2.723952 9.322667 9.170613 6.186573 1.096106 30 H 3.346626 9.699754 9.341956 6.195690 1.090524 31 H 3.943735 5.077508 4.093294 2.830377 5.440783 32 H 5.516001 5.263765 3.903472 3.094603 7.076658 33 H 5.401069 3.996169 2.868011 4.047391 6.984351 34 H 4.987708 5.610948 4.975185 2.716231 7.308013 35 H 2.054184 5.305455 5.012366 2.784860 4.485765 11 12 13 14 15 11 C 0.000000 12 C 5.196147 0.000000 13 C 4.066613 2.298222 0.000000 14 C 2.583874 6.407544 5.639145 0.000000 15 C 1.499007 5.395952 4.369737 1.371401 0.000000 16 C 3.362700 2.703999 1.418023 4.414218 3.244941 17 C 3.687119 5.754493 4.783756 2.460478 2.297639 18 C 3.866848 2.266916 2.373113 4.410347 3.530628 19 H 6.084561 9.377638 9.398050 4.476583 5.598751 20 H 5.320279 3.706147 1.997431 7.247228 5.897622 21 H 4.500149 4.333581 2.069400 6.175220 4.848662 22 H 5.125873 8.236129 8.052044 2.827593 4.130298 23 H 4.355606 7.099839 7.188418 2.813963 3.734173 24 H 3.909607 8.394842 7.600239 2.141256 3.248494 25 H 2.856214 7.297119 6.694320 2.128816 2.742602 26 H 4.006241 4.755222 3.101995 4.352614 3.377159 27 H 2.732400 4.723753 2.733452 4.006791 2.733360 28 H 6.472025 2.144618 4.312047 7.645001 6.812393 29 H 7.240756 2.140999 4.298188 8.197367 7.338722 30 H 6.938735 2.147186 3.855745 8.424170 7.383709 31 H 1.093833 4.201471 3.217942 3.335857 2.151948 32 H 1.096623 5.758587 4.245935 3.239000 2.155085 33 H 1.090399 5.833689 4.972111 2.730292 2.135477 34 H 4.621517 5.913135 4.943316 3.534590 3.320849 35 H 3.934140 3.248485 3.384659 3.802050 3.222026 16 17 18 19 20 16 C 0.000000 17 C 3.415912 0.000000 18 C 1.394282 3.528868 0.000000 19 H 8.291351 6.598423 7.784027 0.000000 20 H 3.303558 6.397951 4.362735 11.097945 0.000000 21 H 2.718601 5.145028 4.063174 10.347119 1.700028 22 H 6.770355 4.484609 6.294262 2.379976 9.832563 23 H 6.055407 4.702603 5.461056 2.335948 8.981098 24 H 6.470694 4.341670 6.507266 3.452725 9.054750 25 H 5.730403 4.563137 5.713866 3.418412 8.140790 26 H 2.188422 2.514575 3.114219 8.728535 4.281669 27 H 2.164053 3.198147 3.403091 8.326890 3.671675 28 H 4.693040 7.427588 3.964704 9.726954 5.418961 29 H 4.699133 7.440750 3.972270 10.693069 5.321854 30 H 4.707706 7.893955 4.412624 11.067524 4.360154 31 H 2.718002 4.034123 3.197039 6.668357 4.537283 32 H 3.736081 4.091421 4.544900 6.863969 5.137981 33 H 4.317463 4.431559 4.622687 5.392518 6.197296 34 H 3.631714 1.085047 3.747765 7.530818 6.479782 35 H 2.161272 2.878533 1.096048 7.048692 5.368195 21 22 23 24 25 21 H 0.000000 22 H 8.887053 0.000000 23 H 8.295246 1.778705 0.000000 24 H 7.943598 2.514661 3.064423 0.000000 25 H 7.291441 3.066436 2.496045 1.754171 0.000000 26 H 2.900243 6.833369 6.675695 6.281477 6.114642 27 H 2.258423 6.779607 6.384948 5.738374 5.280570 28 H 6.315483 9.002501 7.597626 9.444986 8.132102 29 H 6.202549 9.633346 8.447549 10.176344 9.072508 30 H 5.593297 10.171690 8.874472 10.320155 9.060551 31 H 4.001119 5.749586 4.752262 4.869090 3.666020 32 H 4.165865 5.897136 5.308642 4.308046 3.488323 33 H 5.508850 4.838627 3.914370 3.536457 2.146502 34 H 5.201780 5.320920 5.631044 5.342615 5.645804 35 H 4.852038 5.407392 4.728909 5.896399 5.284881 26 27 28 29 30 26 H 0.000000 27 H 1.761099 0.000000 28 H 6.811441 6.647908 0.000000 29 H 6.555333 6.791294 1.756542 0.000000 30 H 6.698327 6.526157 1.788284 1.787890 0.000000 31 H 3.925412 2.675847 5.447492 6.252969 5.864454 32 H 4.018715 2.469947 7.174207 7.872203 7.414703 33 H 5.066632 3.815670 6.817576 7.787290 7.459069 34 H 2.329788 3.558673 7.692542 7.454341 8.029158 35 H 3.246082 3.755773 4.677811 4.694767 5.361215 31 32 33 34 35 31 H 0.000000 32 H 1.775683 0.000000 33 H 1.768396 1.765082 0.000000 34 H 4.847399 4.941246 5.443578 0.000000 35 H 3.514832 4.718363 4.606036 3.137089 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.676191 -0.994089 -1.418261 2 8 0 5.217661 2.102115 0.816284 3 7 0 -3.525780 -1.621123 1.410726 4 7 0 0.478919 -1.371052 -0.249694 5 7 0 -3.982442 0.407416 0.451823 6 7 0 -2.529773 1.481197 -1.110232 7 6 0 4.180978 1.564620 0.022039 8 6 0 3.617344 0.397783 0.847499 9 6 0 -0.925365 -1.789624 -0.026648 10 6 0 -4.616647 2.559315 -0.477601 11 6 0 0.645180 -0.282537 2.010559 12 6 0 -3.655750 1.408189 -0.365023 13 6 0 -3.136970 -0.631724 0.557717 14 6 0 2.482983 -0.340730 0.195207 15 6 0 1.231188 -0.629485 0.675177 16 6 0 -1.907421 -0.643179 -0.148588 17 6 0 1.116605 -1.641323 -1.384482 18 6 0 -1.692739 0.455504 -0.979749 19 1 0 5.573508 2.892476 0.381829 20 1 0 -4.505330 -1.571270 1.668831 21 1 0 -3.171277 -2.560689 1.306271 22 1 0 4.556975 1.202464 -0.950389 23 1 0 3.385724 2.297830 -0.180887 24 1 0 4.438845 -0.295989 1.065598 25 1 0 3.282941 0.794252 1.808819 26 1 0 -1.119396 -2.596321 -0.743101 27 1 0 -0.961601 -2.233915 0.973068 28 1 0 -4.116631 3.496908 -0.209366 29 1 0 -4.947255 2.668762 -1.516912 30 1 0 -5.481211 2.404733 0.168831 31 1 0 -0.332652 0.195477 1.901849 32 1 0 0.525003 -1.174599 2.636948 33 1 0 1.302624 0.407041 2.540860 34 1 0 0.658303 -2.197927 -2.195333 35 1 0 -0.771700 0.523356 -1.570006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6657979 0.1854503 0.1713919 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.5602255855 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70448949 A.U. after 13 cycles Convg = 0.4361D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005855441 RMS 0.000879586 Step number 14 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.62D+00 RLast= 7.07D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00099 0.00235 0.00718 0.00922 0.01115 Eigenvalues --- 0.01179 0.01204 0.01455 0.01479 0.01600 Eigenvalues --- 0.01743 0.01803 0.01951 0.02039 0.02053 Eigenvalues --- 0.02177 0.02215 0.02278 0.02789 0.03464 Eigenvalues --- 0.03778 0.03986 0.05171 0.05447 0.05546 Eigenvalues --- 0.05688 0.06429 0.06799 0.07294 0.07465 Eigenvalues --- 0.07519 0.07784 0.09773 0.10306 0.11145 Eigenvalues --- 0.13172 0.13339 0.13481 0.15865 0.15949 Eigenvalues --- 0.15999 0.16001 0.16011 0.16030 0.16044 Eigenvalues --- 0.16086 0.16325 0.16407 0.17147 0.22227 Eigenvalues --- 0.22437 0.22751 0.23421 0.24148 0.24852 Eigenvalues --- 0.24995 0.24998 0.25050 0.25052 0.25157 Eigenvalues --- 0.25543 0.26484 0.28160 0.28675 0.31402 Eigenvalues --- 0.32610 0.33885 0.34046 0.34285 0.34479 Eigenvalues --- 0.34506 0.34535 0.34576 0.34674 0.34707 Eigenvalues --- 0.34710 0.34719 0.34727 0.34801 0.35033 Eigenvalues --- 0.35421 0.36562 0.40195 0.40985 0.41969 Eigenvalues --- 0.42253 0.43415 0.44080 0.49817 0.51118 Eigenvalues --- 0.51367 0.51918 0.52678 0.53348 0.55008 Eigenvalues --- 0.60260 0.61143 0.76966 1.147831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.038 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05206870 RMS(Int)= 0.00173592 Iteration 2 RMS(Cart)= 0.00221304 RMS(Int)= 0.00077906 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00077905 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077905 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30971 0.00060 0.00000 0.00014 0.00014 3.30985 R2 3.19155 0.00171 0.00000 0.00208 0.00208 3.19362 R3 2.66876 -0.00153 0.00000 -0.00118 -0.00118 2.66757 R4 1.83220 0.00016 0.00000 0.00007 0.00007 1.83228 R5 2.57566 0.00586 0.00000 -0.00160 -0.00160 2.57406 R6 1.91658 -0.00024 0.00000 -0.00210 -0.00210 1.91448 R7 1.90794 0.00012 0.00000 -0.00181 -0.00181 1.90613 R8 2.80098 0.00263 0.00000 0.00112 0.00112 2.80211 R9 2.65318 -0.00095 0.00000 -0.00164 -0.00164 2.65153 R10 2.51229 -0.00110 0.00000 -0.00092 -0.00093 2.51137 R11 2.51803 0.00191 0.00000 0.00149 0.00148 2.51951 R12 2.53945 -0.00031 0.00000 -0.00076 -0.00076 2.53869 R13 2.55532 -0.00158 0.00000 -0.00199 -0.00199 2.55333 R14 2.51390 -0.00017 0.00000 0.00027 0.00027 2.51417 R15 2.90341 0.00017 0.00000 0.00124 0.00124 2.90465 R16 2.08568 0.00015 0.00000 -0.00041 -0.00041 2.08528 R17 2.07973 0.00031 0.00000 0.00054 0.00054 2.08027 R18 2.83941 -0.00156 0.00000 -0.00187 -0.00187 2.83754 R19 2.07332 0.00001 0.00000 -0.00081 -0.00081 2.07251 R20 2.06417 0.00079 0.00000 0.00072 0.00072 2.06489 R21 2.86195 -0.00183 0.00000 -0.00234 -0.00234 2.85961 R22 2.07157 -0.00007 0.00000 0.00035 0.00035 2.07192 R23 2.06849 -0.00000 0.00000 0.00063 0.00063 2.06911 R24 2.84156 -0.00142 0.00000 -0.00178 -0.00178 2.83979 R25 2.07099 -0.00028 0.00000 -0.00019 -0.00019 2.07080 R26 2.07134 -0.00025 0.00000 -0.00036 -0.00036 2.07098 R27 2.06079 0.00001 0.00000 0.00014 0.00014 2.06093 R28 2.83271 -0.00070 0.00000 -0.00090 -0.00090 2.83181 R29 2.06704 -0.00004 0.00000 0.00030 0.00030 2.06734 R30 2.07232 0.00002 0.00000 0.00015 0.00015 2.07246 R31 2.06056 0.00015 0.00000 0.00007 0.00007 2.06062 R32 2.67967 -0.00084 0.00000 0.00082 0.00083 2.68050 R33 2.59157 -0.00070 0.00000 -0.00025 -0.00025 2.59133 R34 2.63481 0.00023 0.00000 -0.00048 -0.00048 2.63433 R35 2.05044 -0.00235 0.00000 -0.00220 -0.00220 2.04824 R36 2.07123 -0.00317 0.00000 -0.00362 -0.00362 2.06761 A1 1.59347 -0.00151 0.00000 -0.00149 -0.00149 1.59198 A2 1.90462 -0.00011 0.00000 -0.00029 -0.00029 1.90433 A3 1.98134 0.00240 0.00000 0.03974 0.03415 2.01549 A4 2.10670 -0.00144 0.00000 0.03568 0.03019 2.13689 A5 1.99456 0.00008 0.00000 0.04054 0.03431 2.02887 A6 2.16236 -0.00044 0.00000 -0.00027 -0.00027 2.16209 A7 2.12407 0.00048 0.00000 0.00008 0.00008 2.12415 A8 1.99617 -0.00004 0.00000 0.00017 0.00017 1.99634 A9 2.06556 0.00053 0.00000 0.00031 0.00032 2.06588 A10 2.01335 0.00165 0.00000 0.00265 0.00265 2.01600 A11 1.82987 0.00136 0.00000 0.00241 0.00241 1.83228 A12 1.95015 -0.00027 0.00000 0.00198 0.00198 1.95213 A13 1.96121 -0.00029 0.00000 0.00035 0.00035 1.96156 A14 1.92745 -0.00076 0.00000 -0.00312 -0.00312 1.92433 A15 1.91765 -0.00026 0.00000 -0.00167 -0.00167 1.91598 A16 1.87792 0.00020 0.00000 -0.00009 -0.00010 1.87782 A17 2.00093 -0.00087 0.00000 -0.00456 -0.00456 1.99637 A18 1.88846 0.00024 0.00000 0.00200 0.00200 1.89046 A19 1.88545 0.00013 0.00000 0.00039 0.00039 1.88584 A20 1.91854 0.00029 0.00000 0.00262 0.00262 1.92116 A21 1.90640 0.00038 0.00000 0.00094 0.00094 1.90733 A22 1.85854 -0.00013 0.00000 -0.00123 -0.00123 1.85732 A23 1.96976 -0.00003 0.00000 0.00054 0.00054 1.97030 A24 1.85163 -0.00009 0.00000 -0.00012 -0.00012 1.85151 A25 1.85816 0.00012 0.00000 -0.00036 -0.00036 1.85780 A26 1.97106 0.00001 0.00000 -0.00075 -0.00075 1.97031 A27 1.93835 -0.00005 0.00000 0.00186 0.00186 1.94021 A28 1.86749 0.00004 0.00000 -0.00134 -0.00134 1.86615 A29 1.92309 -0.00041 0.00000 -0.00064 -0.00064 1.92245 A30 1.91790 -0.00010 0.00000 0.00037 0.00037 1.91827 A31 1.93235 0.00016 0.00000 0.00036 0.00036 1.93271 A32 1.85904 0.00045 0.00000 0.00161 0.00161 1.86064 A33 1.91548 0.00002 0.00000 -0.00102 -0.00102 1.91446 A34 1.91462 -0.00011 0.00000 -0.00065 -0.00065 1.91397 A35 1.94130 -0.00004 0.00000 -0.00053 -0.00053 1.94076 A36 1.94272 -0.00011 0.00000 0.00048 0.00048 1.94320 A37 1.92188 0.00033 0.00000 0.00059 0.00059 1.92247 A38 1.89051 0.00007 0.00000 0.00030 0.00030 1.89081 A39 1.88700 -0.00008 0.00000 -0.00119 -0.00119 1.88582 A40 1.87834 -0.00018 0.00000 0.00032 0.00032 1.87866 A41 2.19265 -0.00153 0.00000 -0.00178 -0.00178 2.19087 A42 2.05351 0.00086 0.00000 0.00068 0.00068 2.05419 A43 2.03702 0.00068 0.00000 0.00109 0.00109 2.03812 A44 2.01658 0.00120 0.00000 0.00173 0.00169 2.01828 A45 2.15701 -0.00104 0.00000 -0.00163 -0.00166 2.15535 A46 2.10893 -0.00017 0.00000 0.00036 0.00035 2.10927 A47 2.09439 0.00100 0.00000 0.00201 0.00200 2.09639 A48 1.92257 0.00086 0.00000 0.00091 0.00090 1.92347 A49 2.26616 -0.00186 0.00000 -0.00283 -0.00284 2.26332 A50 2.09396 0.00122 0.00000 0.00250 0.00250 2.09646 A51 1.94952 -0.00003 0.00000 -0.00005 -0.00005 1.94948 A52 2.23939 -0.00119 0.00000 -0.00237 -0.00237 2.23702 A53 2.12736 -0.00163 0.00000 -0.00450 -0.00450 2.12286 A54 2.14678 0.00117 0.00000 0.00438 0.00438 2.15115 A55 2.00873 0.00046 0.00000 0.00007 0.00008 2.00880 A56 1.96286 0.00074 0.00000 0.00054 0.00054 1.96340 A57 2.17935 -0.00084 0.00000 -0.00203 -0.00203 2.17732 A58 2.14071 0.00012 0.00000 0.00158 0.00158 2.14230 A59 2.17627 -0.00094 0.00000 -0.00152 -0.00152 2.17475 A60 2.01328 0.00022 0.00000 -0.00016 -0.00016 2.01312 A61 2.09347 0.00072 0.00000 0.00170 0.00170 2.09517 D1 3.11499 0.00031 0.00000 0.01020 0.01022 3.12521 D2 -0.01604 0.00063 0.00000 0.00304 0.00304 -0.01300 D3 0.01655 -0.00068 0.00000 -0.00436 -0.00435 0.01220 D4 3.13423 -0.00009 0.00000 0.00009 0.00009 3.13432 D5 -3.06418 -0.00027 0.00000 -0.02757 -0.02756 -3.09175 D6 1.13096 -0.00003 0.00000 -0.02634 -0.02635 1.10461 D7 -0.98202 0.00011 0.00000 -0.02790 -0.02790 -1.00992 D8 0.26833 -0.00225 0.00000 -0.08727 -0.08851 0.17982 D9 -2.91226 -0.00230 0.00000 -0.07394 -0.07518 -2.98744 D10 2.73392 -0.00060 0.00000 0.09817 0.09941 2.83332 D11 -0.44667 -0.00065 0.00000 0.11150 0.11274 -0.33394 D12 1.28453 0.00022 0.00000 0.02138 0.02138 1.30591 D13 -2.83140 0.00015 0.00000 0.02070 0.02070 -2.81069 D14 -0.84631 0.00021 0.00000 0.01897 0.01897 -0.82734 D15 -1.81831 0.00024 0.00000 0.02210 0.02210 -1.79621 D16 0.34895 0.00017 0.00000 0.02142 0.02142 0.37037 D17 2.33404 0.00023 0.00000 0.01969 0.01969 2.35373 D18 0.06135 0.00002 0.00000 -0.00485 -0.00485 0.05650 D19 -3.10500 -0.00007 0.00000 -0.00155 -0.00155 -3.10655 D20 -3.11644 0.00002 0.00000 -0.00552 -0.00552 -3.12196 D21 0.00039 -0.00007 0.00000 -0.00222 -0.00222 -0.00182 D22 3.09327 0.00053 0.00000 0.00394 0.00394 3.09722 D23 -0.02502 -0.00002 0.00000 -0.00034 -0.00034 -0.02536 D24 -0.01300 0.00056 0.00000 0.00460 0.00460 -0.00840 D25 -3.13130 -0.00000 0.00000 0.00032 0.00032 -3.13098 D26 -0.00338 0.00019 0.00000 0.00149 0.00150 -0.00188 D27 3.13566 0.00011 0.00000 0.00136 0.00136 3.13702 D28 3.13902 -0.00015 0.00000 0.01007 0.01009 -3.13408 D29 0.03527 -0.00008 0.00000 -0.00281 -0.00282 0.03245 D30 -0.01396 -0.00020 0.00000 -0.00005 -0.00005 -0.01401 D31 3.13017 -0.00012 0.00000 0.00009 0.00009 3.13025 D32 -0.00103 0.00012 0.00000 -0.00005 -0.00005 -0.00108 D33 -3.12311 -0.00003 0.00000 -0.00124 -0.00124 -3.12435 D34 3.14140 0.00012 0.00000 -0.00322 -0.00321 3.13818 D35 -0.99398 0.00007 0.00000 -0.00144 -0.00144 -0.99542 D36 1.01156 0.00011 0.00000 -0.00166 -0.00166 1.00991 D37 -1.03862 0.00019 0.00000 -0.00109 -0.00109 -1.03971 D38 1.10919 0.00014 0.00000 0.00068 0.00068 1.10987 D39 3.11473 0.00018 0.00000 0.00047 0.00047 3.11520 D40 1.03024 -0.00019 0.00000 -0.00415 -0.00415 1.02609 D41 -3.10513 -0.00024 0.00000 -0.00238 -0.00238 -3.10751 D42 -1.09959 -0.00020 0.00000 -0.00259 -0.00259 -1.10218 D43 0.94572 0.00036 0.00000 0.08469 0.08469 1.03042 D44 -2.20878 0.00000 0.00000 0.09349 0.09348 -2.11530 D45 -1.18583 0.00045 0.00000 0.08332 0.08333 -1.10251 D46 1.94284 0.00009 0.00000 0.09212 0.09212 2.03496 D47 3.06413 0.00022 0.00000 0.08277 0.08277 -3.13629 D48 -0.09038 -0.00014 0.00000 0.09156 0.09156 0.00117 D49 -2.64787 0.00012 0.00000 -0.04531 -0.04531 -2.69318 D50 0.52249 -0.00016 0.00000 -0.04329 -0.04329 0.47919 D51 1.53518 0.00025 0.00000 -0.04500 -0.04500 1.49018 D52 -1.57765 -0.00003 0.00000 -0.04299 -0.04299 -1.62063 D53 -0.56278 0.00023 0.00000 -0.04409 -0.04409 -0.60687 D54 2.60758 -0.00005 0.00000 -0.04207 -0.04207 2.56550 D55 2.13450 -0.00008 0.00000 -0.00810 -0.00809 2.12641 D56 -1.00942 -0.00016 0.00000 -0.00822 -0.00822 -1.01764 D57 -2.10545 0.00016 0.00000 -0.00629 -0.00629 -2.11174 D58 1.03382 0.00008 0.00000 -0.00642 -0.00642 1.02740 D59 0.01225 0.00006 0.00000 -0.00663 -0.00663 0.00563 D60 -3.13167 -0.00002 0.00000 -0.00675 -0.00675 -3.13842 D61 -0.91164 -0.00010 0.00000 0.00064 0.00064 -0.91099 D62 2.25928 -0.00002 0.00000 -0.00332 -0.00332 2.25596 D63 1.19835 -0.00010 0.00000 0.00099 0.00099 1.19934 D64 -1.91392 -0.00002 0.00000 -0.00298 -0.00297 -1.91690 D65 -3.00319 -0.00019 0.00000 0.00208 0.00208 -3.00111 D66 0.16772 -0.00011 0.00000 -0.00188 -0.00188 0.16584 D67 0.02068 -0.00027 0.00000 -0.00962 -0.00961 0.01107 D68 3.13564 0.00001 0.00000 -0.01141 -0.01140 3.12424 D69 3.12129 -0.00029 0.00000 0.00442 0.00441 3.12571 D70 -0.04693 -0.00001 0.00000 0.00263 0.00263 -0.04430 D71 0.01176 -0.00042 0.00000 -0.00107 -0.00107 0.01069 D72 3.12601 -0.00047 0.00000 0.00267 0.00266 3.12868 D73 -3.11792 -0.00009 0.00000 -0.00919 -0.00918 -3.12710 D74 -0.00366 -0.00015 0.00000 -0.00545 -0.00545 -0.00911 D75 -3.13864 0.00023 0.00000 -0.00316 -0.00316 3.14138 D76 -0.01740 0.00038 0.00000 -0.00195 -0.00195 -0.01935 D77 0.02992 0.00000 0.00000 -0.00120 -0.00119 0.02872 D78 -3.13203 0.00015 0.00000 0.00002 0.00002 -3.13201 Item Value Threshold Converged? Maximum Force 0.005855 0.002500 NO RMS Force 0.000880 0.001667 YES Maximum Displacement 0.234884 0.010000 NO RMS Displacement 0.052295 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.612873 0.000000 3 N 6.854224 9.532043 0.000000 4 N 2.518089 5.956147 4.353092 0.000000 5 N 7.063193 9.341270 2.289927 4.861729 0.000000 6 N 5.767236 7.938587 4.117307 4.231644 2.386817 7 C 3.341051 1.411619 8.437734 4.710024 8.210088 8 C 2.821611 2.340315 7.495648 3.763433 7.648185 9 C 3.943877 7.295410 2.967675 1.482812 3.791786 10 C 8.169745 9.884245 4.715658 6.443928 2.428651 11 C 4.047957 5.243460 4.503602 2.514857 4.993586 12 C 6.856085 8.934972 3.514445 4.987949 1.333269 13 C 6.155459 8.776798 1.362132 3.785387 1.343418 14 C 1.751499 3.717490 6.302066 2.296039 6.544829 15 C 2.570472 4.811380 4.959352 1.403131 5.355508 16 C 4.766795 7.657658 2.449454 2.496835 2.402347 17 C 1.689993 5.977643 5.407454 1.328958 5.782686 18 C 4.614141 7.258499 3.657465 2.923408 2.701393 19 H 5.203748 0.969601 10.196187 6.651538 9.824644 20 H 7.852640 10.423138 1.013100 5.358924 2.405090 21 H 6.625918 9.576170 1.008680 4.131660 3.213865 22 H 2.972007 2.090395 8.848500 4.849466 8.607544 23 H 3.654045 2.094826 8.033319 4.637621 7.543086 24 H 3.089908 2.538854 8.176284 4.324322 8.538676 25 H 3.741462 2.540043 7.305062 4.092941 7.481294 26 H 4.178020 8.028438 3.327698 2.074043 4.300467 27 H 4.529577 7.518567 2.687776 2.077689 4.050482 28 H 8.252681 9.453606 5.399263 6.705694 3.159526 29 H 8.439817 10.372547 5.385981 6.876878 3.152182 30 H 8.986608 10.697620 4.646352 7.076632 2.513720 31 H 4.635163 5.900332 3.796834 2.783213 4.004117 32 H 4.595935 5.970026 4.342534 2.895696 5.312055 33 H 4.417013 4.538898 5.450380 3.410086 5.756032 34 H 2.473685 6.960363 5.518214 2.121126 5.913608 35 H 3.751840 6.544750 4.587647 2.612214 3.794675 6 7 8 9 10 6 N 0.000000 7 C 6.720460 0.000000 8 C 6.537163 1.537073 0.000000 9 C 3.801133 6.073995 5.114486 0.000000 10 C 2.431732 8.799000 8.643198 5.720856 0.000000 11 C 4.798784 4.388982 3.256206 2.983209 6.521921 12 C 1.351162 7.782119 7.464800 4.218171 1.502751 13 C 2.757930 7.618932 6.870026 2.559946 3.666391 14 C 5.491678 2.554009 1.501560 3.709890 7.722295 15 C 4.671395 3.697906 2.600843 2.546977 6.785673 16 C 2.412449 6.423282 5.713752 1.513241 4.207622 17 C 4.796773 4.659073 3.922442 2.456855 7.152947 18 C 1.330441 5.977326 5.598809 2.558628 3.637188 19 H 8.263779 1.956778 3.206706 7.984096 10.151910 20 H 4.601401 9.352597 8.437940 3.970332 4.681995 21 H 4.770417 8.477710 7.417166 2.708779 5.635189 22 H 6.960168 1.103481 2.180531 6.277763 9.160337 23 H 5.935562 1.100833 2.172445 5.874308 7.912279 24 H 7.515199 2.150558 1.096728 5.699754 9.660747 25 H 6.587723 2.144160 1.092695 5.263255 8.500628 26 H 4.341416 6.763689 5.821564 1.096411 6.231831 27 H 4.533261 6.420654 5.275303 1.094926 6.198831 28 H 2.721059 8.460595 8.436164 6.177027 1.095822 29 H 2.721193 9.230723 9.173202 6.185485 1.095916 30 H 3.345750 9.646781 9.387575 6.193949 1.090598 31 H 3.956142 4.989502 4.083573 2.833918 5.489259 32 H 5.525390 5.212462 3.900066 3.096349 7.118165 33 H 5.413046 3.913991 2.858741 4.049243 7.040506 34 H 4.971362 5.621334 4.972944 2.717266 7.280227 35 H 2.052652 5.202539 4.964727 2.789879 4.483436 11 12 13 14 15 11 C 0.000000 12 C 5.237607 0.000000 13 C 4.123925 2.298771 0.000000 14 C 2.581842 6.428040 5.665612 0.000000 15 C 1.498531 5.419695 4.401351 1.371271 0.000000 16 C 3.383604 2.704935 1.418460 4.420079 3.254689 17 C 3.686814 5.743397 4.773313 2.459517 2.296617 18 C 3.862847 2.268038 2.373330 4.399995 3.523219 19 H 6.020550 9.303919 9.356604 4.473766 5.567911 20 H 5.378955 3.733054 2.017189 7.280347 5.933094 21 H 4.514525 4.356123 2.084864 6.170950 4.847226 22 H 5.065515 8.123746 7.987680 2.820393 4.095721 23 H 4.231169 7.000350 7.102888 2.805979 3.667676 24 H 3.957606 8.433476 7.663891 2.141960 3.275706 25 H 2.843554 7.371536 6.753354 2.128913 2.738023 26 H 4.004029 4.752735 3.079642 4.351019 3.374384 27 H 2.722896 4.723875 2.740604 4.002561 2.726545 28 H 6.510661 2.143256 4.308977 7.679149 6.842417 29 H 7.272018 2.140301 4.300006 8.199961 7.349087 30 H 7.002496 2.146673 3.855943 8.460261 7.421426 31 H 1.093992 4.248546 3.284982 3.333221 2.151271 32 H 1.096701 5.796845 4.302047 3.238538 2.155064 33 H 1.090434 5.883351 5.035743 2.727728 2.135512 34 H 4.621319 5.888124 4.915850 3.532272 3.319138 35 H 3.898573 3.247096 3.383699 3.766652 3.189739 16 17 18 19 20 16 C 0.000000 17 C 3.405637 0.000000 18 C 1.394027 3.516983 0.000000 19 H 8.233857 6.602533 7.694654 0.000000 20 H 3.321722 6.398432 4.386240 11.069094 0.000000 21 H 2.726745 5.126851 4.076690 10.296864 1.716862 22 H 6.694672 4.489627 6.175470 2.371336 9.791241 23 H 5.965202 4.710326 5.355183 2.344940 8.899352 24 H 6.498409 4.335189 6.499222 3.452222 9.138152 25 H 5.757044 4.561286 5.734809 3.428417 8.194962 26 H 2.186945 2.518462 3.131884 8.709448 4.261427 27 H 2.164545 3.203456 3.397461 8.283269 3.680458 28 H 4.692329 7.429541 3.966356 9.651540 5.430206 29 H 4.699225 7.414590 3.970986 10.585964 5.361895 30 H 4.708266 7.882469 4.413275 11.006924 4.382558 31 H 2.743766 4.032938 3.194834 6.580538 4.604205 32 H 3.756170 4.094078 4.542505 6.815390 5.194097 33 H 4.339213 4.430325 4.617506 5.315177 6.265358 34 H 3.614950 1.083882 3.737111 7.538438 6.465211 35 H 2.160498 2.870278 1.094133 6.939857 5.389560 21 22 23 24 25 21 H 0.000000 22 H 8.837606 0.000000 23 H 8.197077 1.778694 0.000000 24 H 7.984327 2.514269 3.065030 0.000000 25 H 7.286407 3.065705 2.496886 1.753328 0.000000 26 H 2.866765 6.819523 6.634950 6.296788 6.103165 27 H 2.247355 6.749059 6.295079 5.776601 5.255036 28 H 6.325775 8.882448 7.504453 9.494304 8.234367 29 H 6.239902 9.478889 8.334980 10.184623 9.140207 30 H 5.617289 10.064100 8.783500 10.386311 9.167166 31 H 4.025543 5.659115 4.603749 4.907759 3.669369 32 H 4.177824 5.865499 5.197331 4.372322 3.454886 33 H 5.527239 4.766600 3.771898 3.587214 2.136445 34 H 5.178448 5.330320 5.646964 5.330696 5.642968 35 H 4.862109 5.268384 4.618283 5.848112 5.274529 26 27 28 29 30 26 H 0.000000 27 H 1.760641 0.000000 28 H 6.812587 6.639222 0.000000 29 H 6.556055 6.793743 1.757363 0.000000 30 H 6.685944 6.528581 1.787622 1.787384 0.000000 31 H 3.928326 2.665096 5.484185 6.290473 5.932647 32 H 4.012219 2.462500 7.205977 7.904541 7.474935 33 H 5.064671 3.806355 6.868625 7.825427 7.539398 34 H 2.338416 3.568463 7.681531 7.414831 7.996599 35 H 3.280492 3.747570 4.678324 4.689793 5.359353 31 32 33 34 35 31 H 0.000000 32 H 1.776070 0.000000 33 H 1.767792 1.765379 0.000000 34 H 4.846740 4.944416 5.442100 0.000000 35 H 3.480305 4.689854 4.563669 3.144898 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.670173 -1.017515 -1.434752 2 8 0 5.177317 2.139967 0.806484 3 7 0 -3.553962 -1.642959 1.366918 4 7 0 0.483454 -1.374548 -0.238274 5 7 0 -3.992884 0.400453 0.431193 6 7 0 -2.507145 1.498541 -1.079991 7 6 0 4.118517 1.607645 0.039513 8 6 0 3.645363 0.370782 0.819826 9 6 0 -0.921673 -1.781840 0.003516 10 6 0 -4.612731 2.561278 -0.488030 11 6 0 0.690910 -0.287637 2.020064 12 6 0 -3.650640 1.413421 -0.365281 13 6 0 -3.145109 -0.635266 0.546676 14 6 0 2.502272 -0.364776 0.181878 15 6 0 1.254288 -0.642588 0.677600 16 6 0 -1.898555 -0.633918 -0.130176 17 6 0 1.102326 -1.646170 -1.382542 18 6 0 -1.667901 0.475423 -0.942256 19 1 0 5.493621 2.955448 0.388074 20 1 0 -4.516954 -1.589007 1.676928 21 1 0 -3.146459 -2.565125 1.335536 22 1 0 4.449831 1.317378 -0.972241 23 1 0 3.284965 2.317628 -0.074277 24 1 0 4.500965 -0.302950 0.949599 25 1 0 3.352208 0.694143 1.821564 26 1 0 -1.125888 -2.599501 -0.697799 27 1 0 -0.951146 -2.210802 1.010485 28 1 0 -4.125543 3.495868 -0.188007 29 1 0 -4.912797 2.686416 -1.534611 30 1 0 -5.495856 2.392612 0.129259 31 1 0 -0.282586 0.202076 1.923603 32 1 0 0.568656 -1.177403 2.649447 33 1 0 1.362687 0.395568 2.540633 34 1 0 0.629747 -2.195403 -2.188651 35 1 0 -0.735395 0.555029 -1.509021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6608548 0.1863530 0.1714854 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.4669233593 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70470916 A.U. after 12 cycles Convg = 0.9641D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002073930 RMS 0.000496458 Step number 15 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.06D-01 RLast= 3.22D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00077 0.00236 0.00819 0.00920 0.01138 Eigenvalues --- 0.01183 0.01231 0.01451 0.01480 0.01633 Eigenvalues --- 0.01739 0.01800 0.01992 0.02040 0.02047 Eigenvalues --- 0.02189 0.02220 0.02286 0.02790 0.03435 Eigenvalues --- 0.03623 0.03995 0.05170 0.05330 0.05477 Eigenvalues --- 0.05627 0.06185 0.06619 0.07290 0.07462 Eigenvalues --- 0.07521 0.07747 0.09728 0.10316 0.11147 Eigenvalues --- 0.13144 0.13340 0.13487 0.15872 0.15983 Eigenvalues --- 0.15997 0.16006 0.16027 0.16032 0.16058 Eigenvalues --- 0.16124 0.16281 0.16396 0.16526 0.22172 Eigenvalues --- 0.22428 0.22752 0.23226 0.24141 0.24398 Eigenvalues --- 0.24867 0.24998 0.25023 0.25056 0.25149 Eigenvalues --- 0.25236 0.25607 0.27825 0.28637 0.31405 Eigenvalues --- 0.32531 0.33844 0.34006 0.34274 0.34464 Eigenvalues --- 0.34509 0.34530 0.34574 0.34662 0.34687 Eigenvalues --- 0.34707 0.34712 0.34722 0.34786 0.35017 Eigenvalues --- 0.35412 0.36549 0.39280 0.40992 0.41957 Eigenvalues --- 0.42172 0.43439 0.44079 0.49032 0.51165 Eigenvalues --- 0.51379 0.51602 0.52232 0.53338 0.54989 Eigenvalues --- 0.55240 0.61138 0.64201 0.886181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.432 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.03715292 RMS(Int)= 0.00061539 Iteration 2 RMS(Cart)= 0.00085682 RMS(Int)= 0.00002832 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00002831 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30985 0.00045 0.00000 0.00064 0.00065 3.31050 R2 3.19362 0.00112 0.00000 0.00145 0.00145 3.19507 R3 2.66757 -0.00127 0.00000 -0.00138 -0.00138 2.66619 R4 1.83228 0.00013 0.00000 0.00007 0.00007 1.83235 R5 2.57406 0.00160 0.00000 0.00719 0.00719 2.58125 R6 1.91448 -0.00068 0.00000 0.00139 0.00139 1.91587 R7 1.90613 -0.00073 0.00000 0.00187 0.00187 1.90800 R8 2.80211 0.00207 0.00000 0.00362 0.00362 2.80573 R9 2.65153 -0.00050 0.00000 -0.00025 -0.00025 2.65128 R10 2.51137 -0.00083 0.00000 -0.00079 -0.00079 2.51058 R11 2.51951 0.00115 0.00000 0.00112 0.00112 2.52063 R12 2.53869 -0.00012 0.00000 -0.00089 -0.00089 2.53781 R13 2.55333 -0.00102 0.00000 -0.00037 -0.00037 2.55295 R14 2.51417 -0.00005 0.00000 -0.00047 -0.00047 2.51370 R15 2.90465 0.00022 0.00000 -0.00071 -0.00071 2.90394 R16 2.08528 0.00017 0.00000 0.00059 0.00059 2.08586 R17 2.08027 0.00022 0.00000 0.00017 0.00017 2.08045 R18 2.83754 -0.00108 0.00000 -0.00014 -0.00014 2.83740 R19 2.07251 0.00008 0.00000 0.00033 0.00033 2.07285 R20 2.06489 0.00050 0.00000 0.00101 0.00101 2.06591 R21 2.85961 -0.00130 0.00000 -0.00140 -0.00140 2.85821 R22 2.07192 -0.00004 0.00000 -0.00046 -0.00046 2.07145 R23 2.06911 -0.00009 0.00000 -0.00066 -0.00066 2.06845 R24 2.83979 -0.00093 0.00000 -0.00078 -0.00078 2.83900 R25 2.07080 -0.00018 0.00000 -0.00018 -0.00018 2.07063 R26 2.07098 -0.00017 0.00000 -0.00009 -0.00009 2.07089 R27 2.06093 -0.00002 0.00000 -0.00001 -0.00001 2.06092 R28 2.83181 -0.00042 0.00000 -0.00027 -0.00027 2.83154 R29 2.06734 -0.00001 0.00000 -0.00016 -0.00016 2.06718 R30 2.07246 -0.00001 0.00000 -0.00002 -0.00002 2.07245 R31 2.06062 0.00004 0.00000 0.00032 0.00032 2.06095 R32 2.68050 -0.00020 0.00000 -0.00138 -0.00138 2.67912 R33 2.59133 -0.00030 0.00000 -0.00039 -0.00038 2.59094 R34 2.63433 0.00005 0.00000 0.00027 0.00027 2.63460 R35 2.04824 -0.00151 0.00000 -0.00088 -0.00088 2.04736 R36 2.06761 -0.00202 0.00000 -0.00101 -0.00101 2.06660 A1 1.59198 -0.00093 0.00000 -0.00090 -0.00090 1.59108 A2 1.90433 -0.00008 0.00000 0.00050 0.00050 1.90483 A3 2.01549 0.00065 0.00000 -0.00069 -0.00089 2.01460 A4 2.13689 -0.00097 0.00000 -0.00979 -0.00998 2.12691 A5 2.02887 0.00010 0.00000 -0.00515 -0.00537 2.02350 A6 2.16209 -0.00040 0.00000 -0.00051 -0.00051 2.16158 A7 2.12415 0.00037 0.00000 0.00083 0.00083 2.12498 A8 1.99634 0.00003 0.00000 -0.00026 -0.00026 1.99608 A9 2.06588 0.00023 0.00000 0.00010 0.00010 2.06599 A10 2.01600 0.00109 0.00000 0.00137 0.00137 2.01738 A11 1.83228 0.00097 0.00000 0.00139 0.00139 1.83367 A12 1.95213 -0.00021 0.00000 -0.00131 -0.00131 1.95082 A13 1.96156 -0.00022 0.00000 0.00008 0.00008 1.96164 A14 1.92433 -0.00048 0.00000 0.00023 0.00023 1.92456 A15 1.91598 -0.00017 0.00000 0.00050 0.00050 1.91649 A16 1.87782 0.00010 0.00000 -0.00081 -0.00081 1.87701 A17 1.99637 -0.00064 0.00000 0.00147 0.00147 1.99784 A18 1.89046 0.00006 0.00000 -0.00190 -0.00190 1.88856 A19 1.88584 0.00015 0.00000 -0.00028 -0.00028 1.88556 A20 1.92116 0.00026 0.00000 -0.00006 -0.00006 1.92111 A21 1.90733 0.00027 0.00000 -0.00001 -0.00001 1.90732 A22 1.85732 -0.00007 0.00000 0.00072 0.00072 1.85804 A23 1.97030 -0.00019 0.00000 -0.00131 -0.00131 1.96900 A24 1.85151 -0.00007 0.00000 -0.00046 -0.00046 1.85104 A25 1.85780 0.00011 0.00000 0.00003 0.00003 1.85783 A26 1.97031 0.00015 0.00000 0.00066 0.00066 1.97098 A27 1.94021 -0.00003 0.00000 -0.00025 -0.00025 1.93996 A28 1.86615 0.00004 0.00000 0.00143 0.00143 1.86758 A29 1.92245 -0.00030 0.00000 -0.00025 -0.00025 1.92220 A30 1.91827 -0.00010 0.00000 -0.00014 -0.00014 1.91813 A31 1.93271 0.00010 0.00000 -0.00015 -0.00015 1.93256 A32 1.86064 0.00031 0.00000 0.00066 0.00066 1.86130 A33 1.91446 0.00004 0.00000 0.00021 0.00021 1.91468 A34 1.91397 -0.00004 0.00000 -0.00029 -0.00030 1.91367 A35 1.94076 -0.00006 0.00000 0.00115 0.00115 1.94191 A36 1.94320 -0.00009 0.00000 -0.00035 -0.00035 1.94285 A37 1.92247 0.00029 0.00000 -0.00004 -0.00004 1.92243 A38 1.89081 0.00007 0.00000 -0.00030 -0.00030 1.89051 A39 1.88582 -0.00003 0.00000 0.00058 0.00058 1.88640 A40 1.87866 -0.00018 0.00000 -0.00109 -0.00109 1.87758 A41 2.19087 -0.00091 0.00000 -0.00120 -0.00120 2.18967 A42 2.05419 0.00050 0.00000 0.00052 0.00052 2.05471 A43 2.03812 0.00040 0.00000 0.00068 0.00068 2.03880 A44 2.01828 0.00036 0.00000 0.00164 0.00163 2.01991 A45 2.15535 -0.00034 0.00000 -0.00199 -0.00199 2.15336 A46 2.10927 -0.00003 0.00000 0.00026 0.00026 2.10953 A47 2.09639 0.00034 0.00000 0.00386 0.00383 2.10022 A48 1.92347 0.00048 0.00000 0.00032 0.00031 1.92378 A49 2.26332 -0.00082 0.00000 -0.00422 -0.00425 2.25907 A50 2.09646 0.00048 0.00000 0.00172 0.00171 2.09817 A51 1.94948 -0.00005 0.00000 0.00032 0.00032 1.94980 A52 2.23702 -0.00043 0.00000 -0.00212 -0.00213 2.23489 A53 2.12286 -0.00086 0.00000 0.00137 0.00135 2.12421 A54 2.15115 0.00070 0.00000 -0.00182 -0.00184 2.14932 A55 2.00880 0.00017 0.00000 0.00069 0.00068 2.00949 A56 1.96340 0.00048 0.00000 0.00058 0.00058 1.96398 A57 2.17732 -0.00051 0.00000 -0.00086 -0.00086 2.17645 A58 2.14230 0.00004 0.00000 0.00034 0.00034 2.14263 A59 2.17475 -0.00056 0.00000 -0.00131 -0.00131 2.17343 A60 2.01312 0.00011 0.00000 0.00099 0.00099 2.01411 A61 2.09517 0.00045 0.00000 0.00034 0.00034 2.09551 D1 3.12521 0.00021 0.00000 -0.00749 -0.00754 3.11767 D2 -0.01300 0.00045 0.00000 0.00362 0.00362 -0.00938 D3 0.01220 -0.00047 0.00000 -0.00266 -0.00267 0.00953 D4 3.13432 -0.00006 0.00000 0.00042 0.00042 3.13475 D5 -3.09175 -0.00012 0.00000 0.00528 0.00528 -3.08647 D6 1.10461 -0.00002 0.00000 0.00485 0.00485 1.10946 D7 -1.00992 0.00016 0.00000 0.00679 0.00679 -1.00313 D8 0.17982 -0.00081 0.00000 -0.00850 -0.00854 0.17128 D9 -2.98744 -0.00087 0.00000 -0.01245 -0.01250 -2.99994 D10 2.83332 -0.00124 0.00000 -0.04464 -0.04460 2.78873 D11 -0.33394 -0.00130 0.00000 -0.04860 -0.04855 -0.38249 D12 1.30591 0.00007 0.00000 -0.00402 -0.00402 1.30189 D13 -2.81069 0.00009 0.00000 -0.00434 -0.00434 -2.81503 D14 -0.82734 0.00015 0.00000 -0.00292 -0.00292 -0.83026 D15 -1.79621 0.00011 0.00000 -0.00591 -0.00591 -1.80212 D16 0.37037 0.00013 0.00000 -0.00623 -0.00623 0.36414 D17 2.35373 0.00019 0.00000 -0.00481 -0.00481 2.34891 D18 0.05650 0.00007 0.00000 0.00404 0.00404 0.06054 D19 -3.10655 -0.00001 0.00000 -0.00000 -0.00000 -3.10655 D20 -3.12196 0.00004 0.00000 0.00583 0.00583 -3.11613 D21 -0.00182 -0.00004 0.00000 0.00179 0.00179 -0.00003 D22 3.09722 0.00034 0.00000 0.00277 0.00277 3.09999 D23 -0.02536 -0.00006 0.00000 -0.00023 -0.00023 -0.02560 D24 -0.00840 0.00038 0.00000 0.00105 0.00105 -0.00735 D25 -3.13098 -0.00001 0.00000 -0.00195 -0.00195 -3.13293 D26 -0.00188 0.00015 0.00000 0.00336 0.00335 0.00148 D27 3.13702 0.00009 0.00000 0.00122 0.00122 3.13823 D28 -3.13408 -0.00011 0.00000 -0.00375 -0.00376 -3.13783 D29 0.03245 -0.00004 0.00000 0.00013 0.00013 0.03258 D30 -0.01401 -0.00017 0.00000 -0.00470 -0.00470 -0.01871 D31 3.13025 -0.00011 0.00000 -0.00257 -0.00257 3.12768 D32 -0.00108 0.00009 0.00000 0.00271 0.00272 0.00163 D33 -3.12435 -0.00002 0.00000 0.00190 0.00190 -3.12244 D34 3.13818 0.00007 0.00000 -0.00117 -0.00117 3.13701 D35 -0.99542 0.00001 0.00000 -0.00167 -0.00167 -0.99709 D36 1.00991 0.00004 0.00000 -0.00194 -0.00194 1.00797 D37 -1.03971 0.00014 0.00000 -0.00179 -0.00179 -1.04151 D38 1.10987 0.00008 0.00000 -0.00229 -0.00229 1.10758 D39 3.11520 0.00011 0.00000 -0.00256 -0.00256 3.11264 D40 1.02609 -0.00013 0.00000 -0.00234 -0.00234 1.02375 D41 -3.10751 -0.00019 0.00000 -0.00284 -0.00284 -3.11035 D42 -1.10218 -0.00016 0.00000 -0.00311 -0.00311 -1.10529 D43 1.03042 0.00024 0.00000 -0.04624 -0.04624 0.98418 D44 -2.11530 -0.00005 0.00000 -0.05978 -0.05978 -2.17508 D45 -1.10251 0.00042 0.00000 -0.04475 -0.04475 -1.14726 D46 2.03496 0.00013 0.00000 -0.05829 -0.05829 1.97667 D47 -3.13629 0.00020 0.00000 -0.04559 -0.04559 3.10130 D48 0.00117 -0.00009 0.00000 -0.05913 -0.05913 -0.05796 D49 -2.69318 0.00006 0.00000 0.04116 0.04116 -2.65202 D50 0.47919 -0.00017 0.00000 0.03124 0.03124 0.51044 D51 1.49018 0.00019 0.00000 0.04224 0.04224 1.53242 D52 -1.62063 -0.00004 0.00000 0.03232 0.03232 -1.58831 D53 -0.60687 0.00005 0.00000 0.04012 0.04012 -0.56675 D54 2.56550 -0.00018 0.00000 0.03020 0.03021 2.59571 D55 2.12641 -0.00004 0.00000 0.00469 0.00469 2.13110 D56 -1.01764 -0.00009 0.00000 0.00274 0.00274 -1.01491 D57 -2.11174 0.00010 0.00000 0.00526 0.00526 -2.10648 D58 1.02740 0.00005 0.00000 0.00330 0.00330 1.03070 D59 0.00563 0.00004 0.00000 0.00470 0.00470 0.01032 D60 -3.13842 -0.00001 0.00000 0.00274 0.00274 -3.13568 D61 -0.91099 -0.00008 0.00000 -0.00028 -0.00028 -0.91127 D62 2.25596 -0.00000 0.00000 0.00445 0.00445 2.26040 D63 1.19934 -0.00010 0.00000 -0.00011 -0.00011 1.19923 D64 -1.91690 -0.00002 0.00000 0.00462 0.00462 -1.91228 D65 -3.00111 -0.00019 0.00000 -0.00172 -0.00172 -3.00283 D66 0.16584 -0.00011 0.00000 0.00301 0.00301 0.16885 D67 0.01107 -0.00020 0.00000 -0.00679 -0.00680 0.00426 D68 3.12424 0.00003 0.00000 0.00232 0.00232 3.12656 D69 3.12571 -0.00026 0.00000 -0.01093 -0.01094 3.11477 D70 -0.04430 -0.00004 0.00000 -0.00182 -0.00182 -0.04612 D71 0.01069 -0.00031 0.00000 -0.00366 -0.00366 0.00703 D72 3.12868 -0.00037 0.00000 -0.00804 -0.00803 3.12064 D73 -3.12710 -0.00004 0.00000 0.00881 0.00879 -3.11831 D74 -0.00911 -0.00010 0.00000 0.00443 0.00442 -0.00470 D75 3.14138 0.00021 0.00000 0.00964 0.00963 -3.13217 D76 -0.01935 0.00032 0.00000 0.01050 0.01049 -0.00886 D77 0.02872 0.00002 0.00000 0.00030 0.00030 0.02903 D78 -3.13201 0.00012 0.00000 0.00116 0.00116 -3.13085 Item Value Threshold Converged? Maximum Force 0.002074 0.002500 YES RMS Force 0.000496 0.001667 YES Maximum Displacement 0.151729 0.010000 NO RMS Displacement 0.037196 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.604328 0.000000 3 N 6.846274 9.506379 0.000000 4 N 2.518907 5.963939 4.341532 0.000000 5 N 7.057696 9.337552 2.293941 4.852430 0.000000 6 N 5.772807 7.986889 4.120270 4.231813 2.386425 7 C 3.322338 1.410889 8.433883 4.723419 8.227201 8 C 2.824936 2.340690 7.447340 3.762167 7.612606 9 C 3.946856 7.309647 2.967781 1.484728 3.790745 10 C 8.165960 9.897984 4.720214 6.436692 2.429161 11 C 4.047725 5.260249 4.444482 2.515853 4.954435 12 C 6.854683 8.952810 3.519071 4.982495 1.333860 13 C 6.151683 8.773819 1.365938 3.777452 1.342949 14 C 1.751842 3.718127 6.268688 2.296009 6.518431 15 C 2.570887 4.821558 4.922151 1.402997 5.327592 16 C 4.770349 7.680912 2.450829 2.496720 2.401482 17 C 1.690760 5.977785 5.411882 1.328541 5.785229 18 C 4.623166 7.310202 3.660385 2.928018 2.701706 19 H 5.188340 0.969636 10.189166 6.664074 9.843062 20 H 7.846031 10.386348 1.013834 5.347976 2.409134 21 H 6.631070 9.574093 1.009671 4.133184 3.210329 22 H 2.953022 2.089095 8.861693 4.866435 8.653256 23 H 3.616553 2.094314 8.060168 4.660508 7.583904 24 H 3.114410 2.538827 8.102737 4.313473 8.487967 25 H 3.743826 2.539882 7.237965 4.089966 7.414516 26 H 4.179921 8.037069 3.356566 2.075166 4.314699 27 H 4.530620 7.530776 2.667964 2.079107 4.041514 28 H 8.231002 9.457186 5.404367 6.689763 3.161312 29 H 8.456751 10.414802 5.389192 6.880770 3.150798 30 H 8.978658 10.691040 4.650758 7.066063 2.514062 31 H 4.639227 5.928726 3.731386 2.785784 3.959950 32 H 4.592457 5.976462 4.283863 2.896647 5.279174 33 H 4.416025 4.558238 5.384990 3.410849 5.710285 34 H 2.473491 6.959036 5.542115 2.120547 5.931115 35 H 3.771559 6.628083 4.589418 2.625994 3.794470 6 7 8 9 10 6 N 0.000000 7 C 6.781028 0.000000 8 C 6.546353 1.536697 0.000000 9 C 3.798901 6.096841 5.113855 0.000000 10 C 2.431714 8.832173 8.617521 5.719463 0.000000 11 C 4.809542 4.420530 3.248422 2.985713 6.497881 12 C 1.350964 7.817685 7.445886 4.217256 1.502336 13 C 2.756944 7.634350 6.839607 2.559626 3.666285 14 C 5.495348 2.554843 1.501488 3.711483 7.701507 15 C 4.674783 3.716728 2.598004 2.548218 6.765550 16 C 2.411530 6.459095 5.711204 1.512497 4.207057 17 C 4.797062 4.658061 3.923160 2.458761 7.153984 18 C 1.330192 6.039464 5.618546 2.556825 3.637366 19 H 8.332581 1.956486 3.206940 8.006918 10.191620 20 H 4.605253 9.341969 8.379137 3.972513 4.687005 21 H 4.765630 8.491949 7.396761 2.713983 5.630918 22 H 7.052025 1.103791 2.180599 6.305078 9.233048 23 H 6.007480 1.100924 2.172551 5.914187 7.961209 24 H 7.520738 2.148941 1.096903 5.683082 9.628333 25 H 6.565427 2.144018 1.093230 5.259518 8.434059 26 H 4.333029 6.777686 5.821322 1.096166 6.237577 27 H 4.534206 6.442455 5.272752 1.094576 6.194365 28 H 2.719876 8.482485 8.399357 6.172549 1.095729 29 H 2.722482 9.289685 9.172381 6.186510 1.095868 30 H 3.345509 9.663959 9.344921 6.192652 1.090593 31 H 3.971196 5.035529 4.079647 2.836378 5.465296 32 H 5.537109 5.232015 3.887989 3.100265 7.099967 33 H 5.425895 3.949387 2.849137 4.051781 7.010299 34 H 4.970976 5.617863 4.973478 2.719146 7.292530 35 H 2.052630 5.292566 5.018236 2.787475 4.483374 11 12 13 14 15 11 C 0.000000 12 C 5.219087 0.000000 13 C 4.087900 2.298946 0.000000 14 C 2.580201 6.412381 5.643499 0.000000 15 C 1.498389 5.403724 4.376398 1.371068 0.000000 16 C 3.382930 2.704796 1.417730 4.418434 3.252096 17 C 3.686756 5.745277 4.776794 2.459225 2.295965 18 C 3.886568 2.268642 2.373349 4.413439 3.537252 19 H 6.050294 9.344613 9.372212 4.474392 5.584292 20 H 5.307258 3.738107 2.020613 7.241222 5.890145 21 H 4.488056 4.352533 2.083580 6.161109 4.834155 22 H 5.095205 8.192475 8.023823 2.822657 4.115611 23 H 4.298330 7.053320 7.142988 2.806615 3.703271 24 H 3.916401 8.406054 7.615631 2.141989 3.255836 25 H 2.833882 7.317815 6.700384 2.129243 2.734201 26 H 4.006554 4.757699 3.096464 4.352508 3.375543 27 H 2.726399 4.720360 2.730506 4.004284 2.728635 28 H 6.488805 2.142639 4.309426 7.646460 6.815852 29 H 7.261268 2.139800 4.298730 8.199633 7.344523 30 H 6.961030 2.146197 3.855794 8.428498 7.390565 31 H 1.093906 4.229613 3.243216 3.333763 2.151895 32 H 1.096692 5.783682 4.271100 3.235360 2.154684 33 H 1.090605 5.860884 4.996031 2.725433 2.135487 34 H 4.621450 5.899383 4.932891 3.531452 3.318212 35 H 3.951606 3.247304 3.383134 3.807125 3.230142 16 17 18 19 20 16 C 0.000000 17 C 3.408366 0.000000 18 C 1.394172 3.517326 0.000000 19 H 8.271511 6.601888 7.761819 0.000000 20 H 3.324002 6.407431 4.390317 11.053058 0.000000 21 H 2.725772 5.138289 4.074084 10.309213 1.715451 22 H 6.746380 4.492463 6.260218 2.371899 9.802509 23 H 6.019447 4.703651 5.428635 2.342510 8.920803 24 H 6.482384 4.340901 6.513071 3.453005 9.053184 25 H 5.737923 4.560391 5.731474 3.427071 8.111630 26 H 2.186561 2.519396 3.118192 8.723505 4.296817 27 H 2.163445 3.203438 3.401360 8.304833 3.660522 28 H 4.690948 7.415321 3.964812 9.681534 5.434889 29 H 4.699139 7.429760 3.972508 10.654813 5.366487 30 H 4.707498 7.883909 4.413384 11.027082 4.387244 31 H 2.744031 4.036103 3.224130 6.626524 4.525225 32 H 3.757926 4.092481 4.564560 6.833499 5.122039 33 H 4.338467 4.429869 4.644141 5.349006 6.182601 34 H 3.620375 1.083417 3.731425 7.535446 6.498613 35 H 2.160390 2.868379 1.093597 7.034796 5.392781 21 22 23 24 25 21 H 0.000000 22 H 8.859621 0.000000 23 H 8.239849 1.778490 0.000000 24 H 7.937844 2.511859 3.064263 0.000000 25 H 7.258367 3.066112 2.498248 1.754372 0.000000 26 H 2.892371 6.835717 6.660229 6.285180 6.103115 27 H 2.240062 6.768231 6.342704 5.747924 5.257322 28 H 6.326891 8.943257 7.542216 9.451742 8.156964 29 H 6.228914 9.581389 8.403399 10.181467 9.096383 30 H 5.613521 10.121292 8.820526 10.332995 9.082169 31 H 3.993143 5.711299 4.687508 4.874460 3.650857 32 H 4.152328 5.875721 5.255854 4.317720 3.455837 33 H 5.497726 4.798297 3.847596 3.540950 2.121216 34 H 5.200925 5.330911 5.635184 5.338593 5.641653 35 H 4.859228 5.378805 4.711591 5.899863 5.307392 26 27 28 29 30 26 H 0.000000 27 H 1.761092 0.000000 28 H 6.811684 6.637533 0.000000 29 H 6.561278 6.789177 1.757679 0.000000 30 H 6.698434 6.520779 1.787676 1.787155 0.000000 31 H 3.930582 2.666904 5.466613 6.278485 5.889312 32 H 4.016696 2.468107 7.193066 7.895206 7.440401 33 H 5.067135 3.810141 6.840322 7.812030 7.487362 34 H 2.338918 3.567604 7.676252 7.438952 8.014592 35 H 3.253654 3.755945 4.676015 4.691899 5.359132 31 32 33 34 35 31 H 0.000000 32 H 1.775801 0.000000 33 H 1.768232 1.764810 0.000000 34 H 4.850630 4.942936 5.441780 0.000000 35 H 3.538333 4.734693 4.624714 3.121429 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.674105 -1.005920 -1.428631 2 8 0 5.191589 2.125627 0.819820 3 7 0 -3.524232 -1.623331 1.412300 4 7 0 0.479795 -1.371443 -0.246983 5 7 0 -3.979540 0.409542 0.451942 6 7 0 -2.529585 1.473889 -1.116440 7 6 0 4.152378 1.585656 0.033005 8 6 0 3.623259 0.388142 0.837636 9 6 0 -0.925805 -1.787992 -0.012056 10 6 0 -4.610603 2.560870 -0.483137 11 6 0 0.670819 -0.284219 2.013763 12 6 0 -3.652972 1.408959 -0.368851 13 6 0 -3.134689 -0.628647 0.561038 14 6 0 2.489214 -0.347790 0.184326 15 6 0 1.240285 -0.633527 0.672546 16 6 0 -1.906737 -0.644703 -0.147366 17 6 0 1.108021 -1.641713 -1.385977 18 6 0 -1.691413 0.449509 -0.984056 19 1 0 5.537402 2.921408 0.386994 20 1 0 -4.475673 -1.554655 1.755670 21 1 0 -3.142703 -2.556201 1.352099 22 1 0 4.517077 1.252058 -0.953941 23 1 0 3.339174 2.307265 -0.140240 24 1 0 4.459702 -0.296947 1.022604 25 1 0 3.300294 0.753863 1.815948 26 1 0 -1.121842 -2.604535 -0.716618 27 1 0 -0.957414 -2.218576 0.993775 28 1 0 -4.108236 3.497014 -0.215026 29 1 0 -4.941936 2.668834 -1.522121 30 1 0 -5.475523 2.409403 0.163674 31 1 0 -0.306511 0.197451 1.916553 32 1 0 0.554824 -1.175578 2.642060 33 1 0 1.336455 0.403209 2.537012 34 1 0 0.645304 -2.196352 -2.193480 35 1 0 -0.774393 0.514176 -1.576379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6614020 0.1859515 0.1717411 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.4330020188 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70484373 A.U. after 12 cycles Convg = 0.4560D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001662862 RMS 0.000402467 Step number 16 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 1.75D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00040 0.00238 0.00784 0.00916 0.01142 Eigenvalues --- 0.01185 0.01229 0.01428 0.01483 0.01627 Eigenvalues --- 0.01759 0.01802 0.01997 0.02040 0.02061 Eigenvalues --- 0.02194 0.02233 0.02287 0.02762 0.02852 Eigenvalues --- 0.03477 0.03986 0.04817 0.05258 0.05468 Eigenvalues --- 0.05595 0.05984 0.06575 0.07285 0.07466 Eigenvalues --- 0.07524 0.07729 0.09745 0.10313 0.11154 Eigenvalues --- 0.13179 0.13359 0.13530 0.15747 0.15918 Eigenvalues --- 0.15996 0.16006 0.16016 0.16029 0.16052 Eigenvalues --- 0.16095 0.16316 0.16356 0.16863 0.22050 Eigenvalues --- 0.22488 0.22685 0.23012 0.24050 0.24168 Eigenvalues --- 0.24965 0.24998 0.25047 0.25144 0.25181 Eigenvalues --- 0.25601 0.26196 0.27678 0.28611 0.31420 Eigenvalues --- 0.32460 0.33818 0.33992 0.34289 0.34447 Eigenvalues --- 0.34512 0.34530 0.34571 0.34678 0.34707 Eigenvalues --- 0.34711 0.34722 0.34776 0.34811 0.35081 Eigenvalues --- 0.35423 0.36493 0.38616 0.41041 0.42096 Eigenvalues --- 0.42183 0.43453 0.44094 0.46578 0.50721 Eigenvalues --- 0.51275 0.51669 0.52046 0.53450 0.53599 Eigenvalues --- 0.55544 0.61206 0.62895 0.907441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.146 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.66491 -1.91349 0.24858 Cosine: 0.664 > 0.500 Length: 1.889 GDIIS step was calculated using 3 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.11159065 RMS(Int)= 0.00554196 Iteration 2 RMS(Cart)= 0.00806022 RMS(Int)= 0.00037293 Iteration 3 RMS(Cart)= 0.00004775 RMS(Int)= 0.00037153 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00037153 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.31050 0.00030 0.00104 0.00021 0.00126 3.31176 R2 3.19507 0.00080 0.00190 0.00087 0.00276 3.19783 R3 2.66619 -0.00086 -0.00200 -0.00018 -0.00219 2.66401 R4 1.83235 0.00006 0.00009 -0.00014 -0.00005 1.83230 R5 2.58125 -0.00070 0.01237 0.00169 0.01407 2.59531 R6 1.91587 -0.00122 0.00283 -0.00107 0.00176 1.91763 R7 1.90800 -0.00133 0.00357 -0.00054 0.00302 1.91103 R8 2.80573 0.00145 0.00575 0.00191 0.00766 2.81339 R9 2.65128 -0.00056 -0.00001 -0.00129 -0.00130 2.64998 R10 2.51058 -0.00069 -0.00108 -0.00096 -0.00206 2.50852 R11 2.52063 0.00083 0.00149 0.00089 0.00236 2.52299 R12 2.53781 -0.00019 -0.00129 -0.00161 -0.00289 2.53492 R13 2.55295 -0.00090 -0.00012 -0.00093 -0.00107 2.55188 R14 2.51370 0.00007 -0.00085 -0.00004 -0.00089 2.51281 R15 2.90394 0.00020 -0.00149 -0.00059 -0.00208 2.90186 R16 2.08586 0.00011 0.00108 0.00031 0.00139 2.08725 R17 2.08045 0.00020 0.00015 0.00049 0.00064 2.08109 R18 2.83740 -0.00103 0.00024 -0.00142 -0.00118 2.83622 R19 2.07285 0.00012 0.00075 0.00071 0.00146 2.07431 R20 2.06591 0.00006 0.00151 -0.00132 0.00018 2.06609 R21 2.85821 -0.00094 -0.00176 -0.00052 -0.00228 2.85592 R22 2.07145 0.00005 -0.00086 0.00018 -0.00068 2.07077 R23 2.06845 -0.00005 -0.00126 -0.00031 -0.00156 2.06689 R24 2.83900 -0.00075 -0.00086 -0.00113 -0.00199 2.83701 R25 2.07063 -0.00014 -0.00025 -0.00012 -0.00037 2.07026 R26 2.07089 -0.00013 -0.00006 -0.00004 -0.00010 2.07079 R27 2.06092 -0.00001 -0.00005 0.00010 0.00005 2.06097 R28 2.83154 -0.00032 -0.00022 -0.00024 -0.00046 2.83108 R29 2.06718 0.00002 -0.00035 0.00010 -0.00024 2.06694 R30 2.07245 0.00001 -0.00006 0.00022 0.00015 2.07260 R31 2.06095 -0.00013 0.00052 -0.00072 -0.00020 2.06075 R32 2.67912 0.00001 -0.00250 -0.00071 -0.00319 2.67593 R33 2.59094 0.00012 -0.00058 0.00156 0.00100 2.59194 R34 2.63460 0.00011 0.00057 0.00108 0.00166 2.63627 R35 2.04736 -0.00118 -0.00091 -0.00083 -0.00174 2.04562 R36 2.06660 -0.00166 -0.00079 -0.00170 -0.00249 2.06411 A1 1.59108 -0.00070 -0.00113 -0.00033 -0.00144 1.58964 A2 1.90483 -0.00011 0.00090 -0.00042 0.00047 1.90530 A3 2.01460 -0.00003 -0.00997 -0.00595 -0.01841 1.99619 A4 2.12691 -0.00051 -0.02412 -0.00672 -0.03326 2.09366 A5 2.02350 0.00016 -0.01747 -0.00387 -0.02440 1.99910 A6 2.16158 -0.00048 -0.00078 -0.00174 -0.00252 2.15906 A7 2.12498 0.00031 0.00135 0.00063 0.00198 2.12696 A8 1.99608 0.00017 -0.00047 0.00112 0.00064 1.99672 A9 2.06599 0.00013 0.00009 -0.00039 -0.00030 2.06569 A10 2.01738 0.00086 0.00163 0.00141 0.00300 2.02038 A11 1.83367 0.00068 0.00172 0.00047 0.00218 1.83585 A12 1.95082 -0.00006 -0.00267 0.00041 -0.00226 1.94856 A13 1.96164 -0.00014 0.00004 0.00086 0.00089 1.96254 A14 1.92456 -0.00049 0.00115 -0.00251 -0.00136 1.92320 A15 1.91649 -0.00012 0.00125 0.00058 0.00183 1.91831 A16 1.87701 0.00011 -0.00133 0.00012 -0.00120 1.87580 A17 1.99784 -0.00064 0.00359 0.00026 0.00385 2.00169 A18 1.88856 0.00021 -0.00367 0.00210 -0.00156 1.88700 A19 1.88556 0.00011 -0.00056 -0.00109 -0.00165 1.88392 A20 1.92111 0.00015 -0.00074 -0.00173 -0.00247 1.91864 A21 1.90732 0.00030 -0.00025 0.00071 0.00046 1.90778 A22 1.85804 -0.00010 0.00151 -0.00028 0.00123 1.85927 A23 1.96900 0.00000 -0.00231 0.00132 -0.00099 1.96800 A24 1.85104 -0.00024 -0.00074 -0.00240 -0.00314 1.84790 A25 1.85783 0.00006 0.00013 -0.00148 -0.00136 1.85647 A26 1.97098 0.00029 0.00129 0.00557 0.00687 1.97784 A27 1.93996 -0.00017 -0.00088 -0.00401 -0.00490 1.93505 A28 1.86758 0.00005 0.00271 0.00069 0.00340 1.87098 A29 1.92220 -0.00022 -0.00026 0.00012 -0.00014 1.92206 A30 1.91813 -0.00008 -0.00033 0.00021 -0.00012 1.91801 A31 1.93256 0.00009 -0.00034 0.00009 -0.00026 1.93230 A32 1.86130 0.00024 0.00069 0.00058 0.00127 1.86257 A33 1.91468 0.00002 0.00061 -0.00015 0.00046 1.91514 A34 1.91367 -0.00004 -0.00033 -0.00084 -0.00117 1.91250 A35 1.94191 -0.00009 0.00204 0.00017 0.00222 1.94413 A36 1.94285 -0.00012 -0.00070 -0.00081 -0.00151 1.94134 A37 1.92243 0.00036 -0.00022 0.00184 0.00163 1.92406 A38 1.89051 0.00007 -0.00057 -0.00062 -0.00119 1.88932 A39 1.88640 -0.00008 0.00126 -0.00074 0.00051 1.88690 A40 1.87758 -0.00013 -0.00189 0.00012 -0.00177 1.87581 A41 2.18967 -0.00066 -0.00156 -0.00105 -0.00264 2.18703 A42 2.05471 0.00035 0.00069 0.00022 0.00092 2.05563 A43 2.03880 0.00031 0.00086 0.00082 0.00169 2.04049 A44 2.01991 0.00011 0.00230 0.00100 0.00325 2.02316 A45 2.15336 -0.00026 -0.00290 -0.00277 -0.00573 2.14763 A46 2.10953 0.00014 0.00035 0.00161 0.00194 2.11148 A47 2.10022 -0.00029 0.00588 -0.00082 0.00494 2.10516 A48 1.92378 0.00035 0.00030 0.00002 0.00027 1.92405 A49 2.25907 -0.00006 -0.00636 0.00085 -0.00563 2.25345 A50 2.09817 -0.00007 0.00223 -0.00185 0.00036 2.09852 A51 1.94980 -0.00017 0.00054 -0.00064 -0.00008 1.94971 A52 2.23489 0.00024 -0.00295 0.00257 -0.00040 2.23449 A53 2.12421 -0.00078 0.00337 -0.00014 0.00314 2.12735 A54 2.14932 0.00087 -0.00415 0.00126 -0.00298 2.14633 A55 2.00949 -0.00008 0.00112 -0.00105 0.00001 2.00950 A56 1.96398 0.00036 0.00083 -0.00015 0.00066 1.96464 A57 2.17645 -0.00044 -0.00093 -0.00173 -0.00266 2.17379 A58 2.14263 0.00008 0.00017 0.00188 0.00205 2.14469 A59 2.17343 -0.00039 -0.00180 -0.00088 -0.00268 2.17076 A60 2.01411 -0.00001 0.00168 -0.00037 0.00130 2.01541 A61 2.09551 0.00040 0.00014 0.00122 0.00136 2.09687 D1 3.11767 0.00021 -0.01509 0.00316 -0.01208 3.10559 D2 -0.00938 0.00032 0.00528 -0.00015 0.00513 -0.00425 D3 0.00953 -0.00036 -0.00336 -0.00153 -0.00490 0.00462 D4 3.13475 -0.00007 0.00068 -0.00211 -0.00143 3.13331 D5 -3.08647 -0.00015 0.01564 -0.00304 0.01259 -3.07388 D6 1.10946 0.00006 0.01463 -0.00052 0.01411 1.12357 D7 -1.00313 0.00006 0.01825 -0.00158 0.01666 -0.98647 D8 0.17128 -0.00049 0.00778 -0.01170 -0.00474 0.16653 D9 -2.99994 -0.00055 -0.00213 -0.01782 -0.02076 -3.02070 D10 2.78873 -0.00121 -0.09896 -0.04666 -0.14480 2.64392 D11 -0.38249 -0.00128 -0.10886 -0.05279 -0.16083 -0.54332 D12 1.30189 -0.00008 -0.01200 -0.01440 -0.02640 1.27549 D13 -2.81503 0.00012 -0.01237 -0.00825 -0.02062 -2.83565 D14 -0.83026 0.00009 -0.00958 -0.00920 -0.01878 -0.84903 D15 -1.80212 -0.00003 -0.01533 -0.01463 -0.02996 -1.83207 D16 0.36414 0.00017 -0.01570 -0.00848 -0.02417 0.33997 D17 2.34891 0.00014 -0.01290 -0.00943 -0.02233 2.32658 D18 0.06054 -0.00001 0.00793 -0.00624 0.00169 0.06224 D19 -3.10655 -0.00002 0.00038 -0.00318 -0.00280 -3.10935 D20 -3.11613 -0.00006 0.01108 -0.00602 0.00504 -3.11109 D21 -0.00003 -0.00006 0.00353 -0.00296 0.00055 0.00051 D22 3.09999 0.00025 0.00363 0.00300 0.00666 3.10664 D23 -0.02560 -0.00003 -0.00031 0.00361 0.00330 -0.02229 D24 -0.00735 0.00031 0.00061 0.00285 0.00348 -0.00387 D25 -3.13293 0.00003 -0.00333 0.00345 0.00013 -3.13280 D26 0.00148 0.00012 0.00521 0.00330 0.00849 0.00996 D27 3.13823 0.00010 0.00169 0.00238 0.00406 -3.14089 D28 -3.13783 -0.00007 -0.00877 -0.00136 -0.01023 3.13512 D29 0.03258 -0.00000 0.00091 0.00468 0.00558 0.03816 D30 -0.01871 -0.00014 -0.00781 -0.00642 -0.01420 -0.03291 D31 3.12768 -0.00012 -0.00431 -0.00551 -0.00981 3.11787 D32 0.00163 0.00005 0.00453 0.00165 0.00619 0.00783 D33 -3.12244 0.00000 0.00347 0.00400 0.00745 -3.11500 D34 3.13701 0.00009 -0.00116 0.01645 0.01530 -3.13088 D35 -0.99709 0.00000 -0.00242 0.01598 0.01356 -0.98353 D36 1.00797 0.00005 -0.00282 0.01617 0.01336 1.02133 D37 -1.04151 0.00015 -0.00271 0.01588 0.01316 -1.02834 D38 1.10758 0.00007 -0.00398 0.01540 0.01142 1.11900 D39 3.11264 0.00012 -0.00438 0.01560 0.01122 3.12386 D40 1.02375 -0.00008 -0.00287 0.01485 0.01198 1.03573 D41 -3.11035 -0.00017 -0.00414 0.01438 0.01024 -3.10011 D42 -1.10529 -0.00012 -0.00453 0.01457 0.01004 -1.09525 D43 0.98418 0.00020 -0.09803 -0.05004 -0.14807 0.83611 D44 -2.17508 0.00007 -0.12276 -0.04603 -0.16880 -2.34388 D45 -1.14726 0.00027 -0.09522 -0.05166 -0.14688 -1.29414 D46 1.97667 0.00014 -0.11995 -0.04765 -0.16761 1.80906 D47 3.10130 0.00013 -0.09648 -0.05075 -0.14722 2.95408 D48 -0.05796 -0.00000 -0.12121 -0.04674 -0.16795 -0.22591 D49 -2.65202 0.00003 0.07978 0.04024 0.12002 -2.53201 D50 0.51044 -0.00012 0.06278 0.03587 0.09865 0.60909 D51 1.53242 0.00013 0.08151 0.03832 0.11982 1.65224 D52 -1.58831 -0.00002 0.06450 0.03395 0.09846 -1.48985 D53 -0.56675 -0.00001 0.07776 0.03643 0.11419 -0.45256 D54 2.59571 -0.00016 0.06075 0.03206 0.09283 2.68853 D55 2.13110 -0.00004 0.00983 0.00353 0.01336 2.14445 D56 -1.01491 -0.00006 0.00660 0.00269 0.00929 -1.00561 D57 -2.10648 0.00007 0.01032 0.00444 0.01475 -2.09172 D58 1.03070 0.00005 0.00710 0.00360 0.01069 1.04140 D59 0.01032 0.00002 0.00947 0.00357 0.01304 0.02336 D60 -3.13568 0.00000 0.00624 0.00273 0.00898 -3.12670 D61 -0.91127 -0.00003 -0.00062 0.00627 0.00566 -0.90561 D62 2.26040 -0.00002 0.00823 0.00273 0.01095 2.27136 D63 1.19923 -0.00010 -0.00043 0.00505 0.00463 1.20385 D64 -1.91228 -0.00008 0.00842 0.00150 0.00992 -1.90237 D65 -3.00283 -0.00010 -0.00337 0.00588 0.00251 -3.00032 D66 0.16885 -0.00009 0.00548 0.00233 0.00780 0.17665 D67 0.00426 -0.00016 -0.00894 -0.00619 -0.01521 -0.01094 D68 3.12656 -0.00001 0.00670 -0.00213 0.00455 3.13111 D69 3.11477 -0.00023 -0.01931 -0.01264 -0.03200 3.08276 D70 -0.04612 -0.00007 -0.00368 -0.00857 -0.01225 -0.05837 D71 0.00703 -0.00020 -0.00582 0.00170 -0.00412 0.00291 D72 3.12064 -0.00022 -0.01403 0.00498 -0.00903 3.11161 D73 -3.11831 -0.00008 0.01691 -0.00198 0.01485 -3.10347 D74 -0.00470 -0.00009 0.00871 0.00130 0.00993 0.00524 D75 -3.13217 0.00018 0.01683 0.00947 0.02623 -3.10594 D76 -0.00886 0.00023 0.01795 0.00701 0.02492 0.01606 D77 0.02903 0.00005 0.00080 0.00535 0.00616 0.03518 D78 -3.13085 0.00010 0.00193 0.00289 0.00484 -3.12600 Item Value Threshold Converged? Maximum Force 0.001663 0.002500 YES RMS Force 0.000402 0.001667 YES Maximum Displacement 0.440622 0.010000 NO RMS Displacement 0.112644 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.563407 0.000000 3 N 6.807995 9.426226 0.000000 4 N 2.519868 5.983874 4.298291 0.000000 5 N 7.040345 9.329796 2.301324 4.823969 0.000000 6 N 5.808208 8.138653 4.124886 4.242149 2.385401 7 C 3.257314 1.409732 8.404606 4.754041 8.269087 8 C 2.828966 2.340849 7.294218 3.759670 7.499604 9 C 3.952585 7.349475 2.966373 1.488783 3.788663 10 C 8.162577 9.945448 4.728464 6.418164 2.429961 11 C 4.048476 5.328028 4.245939 2.515304 4.805168 12 C 6.858038 9.012247 3.527553 4.969624 1.335111 13 C 6.136878 8.767096 1.373381 3.751769 1.341422 14 C 1.752509 3.718980 6.156880 2.295808 6.435831 15 C 2.572107 4.855472 4.799241 1.402307 5.235725 16 C 4.784035 7.749782 2.452058 2.498252 2.400003 17 C 1.692219 5.967975 5.413995 1.327451 5.795834 18 C 4.669039 7.469398 3.664996 2.953236 2.702345 19 H 5.126025 0.969609 10.162936 6.695437 9.902562 20 H 7.804650 10.273176 1.014767 5.302270 2.401596 21 H 6.653623 9.584889 1.011271 4.148304 3.186806 22 H 2.880270 2.087092 8.852066 4.886973 8.751728 23 H 3.505291 2.094182 8.135716 4.728361 7.713837 24 H 3.185712 2.532187 7.860302 4.280914 8.314991 25 H 3.739881 2.545563 7.049708 4.090602 7.220136 26 H 4.180630 8.055423 3.439632 2.076029 4.359650 27 H 4.528934 7.568799 2.611008 2.080986 4.015163 28 H 8.178841 9.482931 5.414654 6.647516 3.166183 29 H 8.518752 10.542652 5.394038 6.897511 3.146539 30 H 8.956079 10.675066 4.658906 7.034226 2.514560 31 H 4.645421 6.032091 3.519382 2.785443 3.791267 32 H 4.587720 6.013576 4.076257 2.896879 5.139376 33 H 4.418681 4.644830 5.163683 3.410816 5.534174 34 H 2.472465 6.941591 5.602651 2.119947 5.988426 35 H 3.863329 6.878411 4.591940 2.685837 3.793789 6 7 8 9 10 6 N 0.000000 7 C 6.961504 0.000000 8 C 6.574824 1.535597 0.000000 9 C 3.795309 6.152925 5.112983 0.000000 10 C 2.431585 8.927335 8.533647 5.716576 0.000000 11 C 4.809638 4.514399 3.241370 2.984445 6.389064 12 C 1.350396 7.919401 7.385021 4.215793 1.501282 13 C 2.753818 7.669872 6.744585 2.559333 3.665077 14 C 5.516342 2.556548 1.500865 3.714494 7.640439 15 C 4.684451 3.768072 2.594455 2.549508 6.698454 16 C 2.410202 6.555351 5.701210 1.511290 4.206166 17 C 4.819016 4.644900 3.923653 2.462778 7.168292 18 C 1.329723 6.222119 5.680310 2.554454 3.637635 19 H 8.546797 1.955758 3.206505 8.068695 10.320601 20 H 4.597865 9.290228 8.193134 3.972866 4.680905 21 H 4.743776 8.537444 7.352110 2.742544 5.603377 22 H 7.302496 1.104526 2.179190 6.350017 9.420612 23 H 6.239300 1.101265 2.173177 6.029085 8.124521 24 H 7.528525 2.147379 1.097675 5.631377 9.508894 25 H 6.501242 2.141897 1.093327 5.262014 8.231981 26 H 4.314026 6.804738 5.820531 1.095807 6.258714 27 H 4.536715 6.497172 5.270071 1.093749 6.180394 28 H 2.716369 8.551448 8.287552 6.160476 1.095533 29 H 2.726829 9.460208 9.160884 6.192547 1.095814 30 H 3.344889 9.707196 9.206293 6.189398 1.090620 31 H 3.968288 5.169455 4.081077 2.831145 5.349225 32 H 5.536312 5.290772 3.871243 3.101778 7.000506 33 H 5.425744 4.062826 2.844232 4.050536 6.872639 34 H 4.994102 5.595070 4.973100 2.724488 7.343683 35 H 2.051982 5.558316 5.182124 2.784980 4.482426 11 12 13 14 15 11 C 0.000000 12 C 5.129466 0.000000 13 C 3.954303 2.298499 0.000000 14 C 2.580198 6.367541 5.573291 0.000000 15 C 1.498145 5.350292 4.294412 1.371596 0.000000 16 C 3.354440 2.705044 1.416041 4.413084 3.238574 17 C 3.685436 5.761638 4.786909 2.459001 2.294945 18 C 3.928802 2.269907 2.372669 4.464147 3.579845 19 H 6.151784 9.474410 9.420281 4.475481 5.634527 20 H 5.074479 3.732457 2.016483 7.109464 5.748998 21 H 4.413801 4.329462 2.072663 6.142234 4.805996 22 H 5.163561 8.366804 8.092322 2.818715 4.152272 23 H 4.492044 7.225706 7.266410 2.816179 3.809405 24 H 3.804564 8.306330 7.454933 2.140238 3.197673 25 H 2.844421 7.159019 6.552777 2.129105 2.738044 26 H 4.008735 4.776152 3.147724 4.354348 3.377122 27 H 2.736288 4.709266 2.701305 4.007452 2.734225 28 H 6.389475 2.141466 4.310182 7.554775 6.733022 29 H 7.190625 2.138751 4.294699 8.200577 7.324128 30 H 6.799501 2.145107 3.854654 8.329494 7.288324 31 H 1.093777 4.129051 3.089262 3.337943 2.153153 32 H 1.096773 5.702968 4.143950 3.231204 2.153458 33 H 1.090501 5.751669 4.847520 2.727279 2.136361 34 H 4.620197 5.946463 4.984791 3.530026 3.316857 35 H 4.082020 3.247163 3.381458 3.944432 3.354003 16 17 18 19 20 16 C 0.000000 17 C 3.423624 0.000000 18 C 1.395051 3.540943 0.000000 19 H 8.381774 6.587253 7.966607 0.000000 20 H 3.319279 6.415315 4.386238 10.999916 0.000000 21 H 2.724329 5.180059 4.063636 10.359285 1.704359 22 H 6.864751 4.473606 6.487620 2.374804 9.781857 23 H 6.182573 4.685106 5.658776 2.337186 8.978758 24 H 6.424714 4.357851 6.550803 3.449959 8.773720 25 H 5.688562 4.558033 5.727117 3.427607 7.876185 26 H 2.189993 2.517609 3.083127 8.753383 4.391910 27 H 2.158251 3.199094 3.412003 8.366350 3.605483 28 H 4.686961 7.386882 3.959854 9.791155 5.431533 29 H 4.701459 7.490453 3.978041 10.866009 5.356373 30 H 4.705976 7.893758 4.413428 11.095193 4.381566 31 H 2.708650 4.036822 3.265533 6.777276 4.276572 32 H 3.732503 4.089570 4.600228 6.899371 4.880823 33 H 4.308055 4.429818 4.691634 5.473250 5.911776 34 H 3.646696 1.082494 3.739777 7.509381 6.576607 35 H 2.160913 2.900506 1.092277 7.318727 5.388082 21 22 23 24 25 21 H 0.000000 22 H 8.899700 0.000000 23 H 8.377723 1.778572 0.000000 24 H 7.807651 2.513560 3.064392 0.000000 25 H 7.210126 3.064563 2.493754 1.755877 0.000000 26 H 2.979518 6.845612 6.728714 6.250918 6.113270 27 H 2.237771 6.789881 6.479174 5.663474 5.286943 28 H 6.317487 9.105133 7.678035 9.308358 7.925324 29 H 6.180842 9.856980 8.625702 10.147636 8.958134 30 H 5.586095 10.256503 8.944522 10.144876 8.824132 31 H 3.902201 5.837282 4.930416 4.781025 3.634516 32 H 4.074592 5.888400 5.421339 4.173390 3.500145 33 H 5.411036 4.884641 4.067582 3.420624 2.128562 34 H 5.274175 5.302492 5.599010 5.362959 5.637452 35 H 4.852056 5.687239 4.999016 6.056653 5.406700 26 27 28 29 30 26 H 0.000000 27 H 1.762350 0.000000 28 H 6.811591 6.631987 0.000000 29 H 6.584634 6.775527 1.758311 0.000000 30 H 6.738530 6.497156 1.787826 1.786394 0.000000 31 H 3.925775 2.675542 5.373706 6.193474 5.719099 32 H 4.026471 2.478819 7.111318 7.822673 7.289870 33 H 5.069140 3.819893 6.711081 7.722743 7.282776 34 H 2.336541 3.561661 7.676586 7.531347 8.076709 35 H 3.181063 3.780438 4.667733 4.698879 5.357832 31 32 33 34 35 31 H 0.000000 32 H 1.774997 0.000000 33 H 1.768369 1.763646 0.000000 34 H 4.851113 4.940924 5.441331 0.000000 35 H 3.663428 4.843536 4.775551 3.091363 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.693411 -0.989380 -1.387458 2 8 0 5.241090 2.085894 0.820868 3 7 0 -3.424521 -1.552190 1.545621 4 7 0 0.473320 -1.365848 -0.256440 5 7 0 -3.936219 0.435858 0.505467 6 7 0 -2.603985 1.387161 -1.229558 7 6 0 4.246691 1.514472 0.001117 8 6 0 3.553886 0.464409 0.881711 9 6 0 -0.932500 -1.807050 -0.043168 10 6 0 -4.606930 2.549532 -0.488132 11 6 0 0.586528 -0.230774 1.985333 12 6 0 -3.661999 1.387033 -0.390407 13 6 0 -3.099105 -0.607749 0.603118 14 6 0 2.450928 -0.293980 0.202797 15 6 0 1.194835 -0.593507 0.665173 16 6 0 -1.927782 -0.679207 -0.189390 17 6 0 1.135287 -1.649382 -1.371578 18 6 0 -1.766932 0.361580 -1.104300 19 1 0 5.677389 2.804665 0.338007 20 1 0 -4.343598 -1.432227 1.958727 21 1 0 -3.146357 -2.515287 1.412437 22 1 0 4.682237 1.034558 -0.893288 23 1 0 3.511075 2.256481 -0.346842 24 1 0 4.318608 -0.233603 1.246227 25 1 0 3.153321 0.974383 1.761960 26 1 0 -1.099699 -2.627557 -0.749996 27 1 0 -0.972307 -2.233851 0.963084 28 1 0 -4.067400 3.488718 -0.323721 29 1 0 -5.030568 2.601886 -1.497389 30 1 0 -5.411866 2.454735 0.241623 31 1 0 -0.401116 0.221823 1.858591 32 1 0 0.480337 -1.112212 2.629306 33 1 0 1.221944 0.483480 2.510004 34 1 0 0.706256 -2.229936 -2.178228 35 1 0 -0.899147 0.379742 -1.767390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6660097 0.1849146 0.1724216 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1433.0342935685 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70502384 A.U. after 13 cycles Convg = 0.5015D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002226768 RMS 0.000305828 Step number 17 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.23D-01 RLast= 5.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00075 0.00238 0.00733 0.00860 0.01108 Eigenvalues --- 0.01182 0.01244 0.01422 0.01475 0.01633 Eigenvalues --- 0.01741 0.01811 0.01940 0.02031 0.02054 Eigenvalues --- 0.02167 0.02213 0.02236 0.02310 0.02795 Eigenvalues --- 0.03478 0.03974 0.04702 0.05267 0.05466 Eigenvalues --- 0.05595 0.05951 0.06576 0.07277 0.07455 Eigenvalues --- 0.07529 0.07726 0.09775 0.10308 0.11156 Eigenvalues --- 0.13198 0.13354 0.13568 0.15690 0.15917 Eigenvalues --- 0.15995 0.16005 0.16015 0.16031 0.16051 Eigenvalues --- 0.16090 0.16321 0.16376 0.17182 0.21601 Eigenvalues --- 0.22477 0.22517 0.22934 0.23866 0.24177 Eigenvalues --- 0.24961 0.25001 0.25064 0.25133 0.25235 Eigenvalues --- 0.25598 0.25906 0.27623 0.28595 0.31411 Eigenvalues --- 0.32484 0.33726 0.33968 0.34286 0.34468 Eigenvalues --- 0.34514 0.34529 0.34573 0.34678 0.34707 Eigenvalues --- 0.34711 0.34722 0.34770 0.34780 0.35057 Eigenvalues --- 0.35369 0.36262 0.38281 0.41022 0.42143 Eigenvalues --- 0.42207 0.43468 0.44089 0.45573 0.50489 Eigenvalues --- 0.51272 0.51617 0.52048 0.53235 0.53600 Eigenvalues --- 0.55460 0.61206 0.62495 0.899421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.170 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.11612 -0.11612 Cosine: 0.626 > 0.500 Length: 1.587 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.02436656 RMS(Int)= 0.00020306 Iteration 2 RMS(Cart)= 0.00027181 RMS(Int)= 0.00005778 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005778 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.31176 0.00004 0.00015 -0.00154 -0.00139 3.31037 R2 3.19783 0.00028 0.00032 0.00076 0.00108 3.19891 R3 2.66401 -0.00034 -0.00025 -0.00040 -0.00065 2.66335 R4 1.83230 0.00006 -0.00001 0.00003 0.00002 1.83232 R5 2.59531 -0.00223 0.00163 0.00233 0.00397 2.59928 R6 1.91763 -0.00113 0.00020 -0.00046 -0.00025 1.91738 R7 1.91103 -0.00135 0.00035 -0.00013 0.00022 1.91125 R8 2.81339 0.00070 0.00089 0.00186 0.00275 2.81614 R9 2.64998 -0.00004 -0.00015 -0.00094 -0.00109 2.64889 R10 2.50852 -0.00018 -0.00024 -0.00015 -0.00039 2.50813 R11 2.52299 0.00052 0.00027 0.00156 0.00184 2.52483 R12 2.53492 0.00021 -0.00034 -0.00106 -0.00140 2.53352 R13 2.55188 -0.00050 -0.00012 -0.00108 -0.00121 2.55067 R14 2.51281 0.00022 -0.00010 0.00041 0.00030 2.51312 R15 2.90186 0.00020 -0.00024 -0.00011 -0.00035 2.90151 R16 2.08725 0.00002 0.00016 -0.00010 0.00006 2.08732 R17 2.08109 -0.00004 0.00007 0.00022 0.00030 2.08139 R18 2.83622 -0.00051 -0.00014 0.00001 -0.00012 2.83610 R19 2.07431 -0.00006 0.00017 -0.00017 0.00000 2.07431 R20 2.06609 0.00017 0.00002 0.00109 0.00111 2.06720 R21 2.85592 -0.00081 -0.00026 -0.00186 -0.00213 2.85380 R22 2.07077 -0.00000 -0.00008 -0.00024 -0.00032 2.07046 R23 2.06689 0.00008 -0.00018 0.00005 -0.00013 2.06675 R24 2.83701 -0.00030 -0.00023 -0.00066 -0.00089 2.83612 R25 2.07026 -0.00005 -0.00004 -0.00005 -0.00009 2.07016 R26 2.07079 -0.00005 -0.00001 -0.00007 -0.00008 2.07071 R27 2.06097 -0.00002 0.00001 0.00003 0.00004 2.06101 R28 2.83108 -0.00023 -0.00005 -0.00056 -0.00061 2.83047 R29 2.06694 -0.00009 -0.00003 -0.00010 -0.00013 2.06681 R30 2.07260 -0.00001 0.00002 -0.00003 -0.00001 2.07259 R31 2.06075 0.00001 -0.00002 0.00032 0.00029 2.06104 R32 2.67593 0.00028 -0.00037 -0.00033 -0.00070 2.67523 R33 2.59194 -0.00021 0.00012 -0.00019 -0.00007 2.59187 R34 2.63627 -0.00009 0.00019 -0.00019 0.00001 2.63627 R35 2.04562 -0.00054 -0.00020 -0.00064 -0.00084 2.04478 R36 2.06411 -0.00068 -0.00029 -0.00096 -0.00125 2.06286 A1 1.58964 -0.00033 -0.00017 -0.00019 -0.00036 1.58929 A2 1.90530 -0.00009 0.00006 -0.00024 -0.00018 1.90512 A3 1.99619 -0.00074 -0.00214 -0.00165 -0.00417 1.99203 A4 2.09366 0.00027 -0.00386 -0.00007 -0.00430 2.08936 A5 1.99910 0.00010 -0.00283 0.00221 -0.00110 1.99800 A6 2.15906 0.00005 -0.00029 0.00017 -0.00012 2.15894 A7 2.12696 -0.00002 0.00023 -0.00007 0.00015 2.12711 A8 1.99672 -0.00002 0.00007 -0.00001 0.00007 1.99678 A9 2.06569 0.00003 -0.00003 -0.00039 -0.00043 2.06526 A10 2.02038 0.00044 0.00035 0.00145 0.00180 2.02218 A11 1.83585 0.00039 0.00025 0.00111 0.00137 1.83722 A12 1.94856 -0.00005 -0.00026 0.00042 0.00016 1.94871 A13 1.96254 -0.00005 0.00010 -0.00058 -0.00047 1.96206 A14 1.92320 -0.00017 -0.00016 -0.00061 -0.00077 1.92243 A15 1.91831 -0.00026 0.00021 -0.00029 -0.00008 1.91823 A16 1.87580 0.00012 -0.00014 -0.00007 -0.00021 1.87559 A17 2.00169 -0.00041 0.00045 -0.00008 0.00036 2.00205 A18 1.88700 0.00012 -0.00018 -0.00130 -0.00148 1.88552 A19 1.88392 0.00014 -0.00019 0.00160 0.00141 1.88532 A20 1.91864 0.00013 -0.00029 -0.00040 -0.00069 1.91794 A21 1.90778 0.00012 0.00005 0.00044 0.00049 1.90827 A22 1.85927 -0.00008 0.00014 -0.00025 -0.00011 1.85917 A23 1.96800 -0.00012 -0.00012 0.00003 -0.00009 1.96792 A24 1.84790 0.00001 -0.00036 0.00017 -0.00020 1.84771 A25 1.85647 0.00007 -0.00016 0.00060 0.00044 1.85691 A26 1.97784 -0.00008 0.00080 -0.00256 -0.00176 1.97608 A27 1.93505 0.00011 -0.00057 0.00158 0.00101 1.93607 A28 1.87098 0.00001 0.00039 0.00031 0.00070 1.87168 A29 1.92206 -0.00012 -0.00002 -0.00029 -0.00031 1.92175 A30 1.91801 -0.00007 -0.00001 0.00019 0.00018 1.91819 A31 1.93230 0.00009 -0.00003 0.00027 0.00024 1.93254 A32 1.86257 0.00010 0.00015 0.00030 0.00045 1.86302 A33 1.91514 0.00002 0.00005 -0.00013 -0.00007 1.91507 A34 1.91250 -0.00002 -0.00014 -0.00035 -0.00049 1.91201 A35 1.94413 -0.00011 0.00026 0.00087 0.00113 1.94526 A36 1.94134 -0.00001 -0.00018 0.00034 0.00017 1.94151 A37 1.92406 0.00006 0.00019 -0.00108 -0.00089 1.92317 A38 1.88932 0.00004 -0.00014 -0.00070 -0.00084 1.88847 A39 1.88690 0.00004 0.00006 0.00083 0.00089 1.88779 A40 1.87581 -0.00001 -0.00021 -0.00028 -0.00049 1.87532 A41 2.18703 -0.00029 -0.00031 -0.00093 -0.00125 2.18578 A42 2.05563 0.00023 0.00011 0.00034 0.00045 2.05608 A43 2.04049 0.00006 0.00020 0.00060 0.00080 2.04129 A44 2.02316 0.00023 0.00038 0.00296 0.00333 2.02649 A45 2.14763 -0.00022 -0.00066 -0.00378 -0.00445 2.14318 A46 2.11148 -0.00000 0.00023 0.00092 0.00114 2.11262 A47 2.10516 -0.00035 0.00057 0.00310 0.00366 2.10882 A48 1.92405 0.00030 0.00003 0.00043 0.00045 1.92451 A49 2.25345 0.00005 -0.00065 -0.00357 -0.00423 2.24922 A50 2.09852 0.00028 0.00004 0.00317 0.00320 2.10172 A51 1.94971 -0.00012 -0.00001 0.00003 0.00002 1.94973 A52 2.23449 -0.00017 -0.00005 -0.00331 -0.00336 2.23113 A53 2.12735 -0.00051 0.00036 -0.00199 -0.00163 2.12572 A54 2.14633 0.00055 -0.00035 0.00192 0.00156 2.14789 A55 2.00950 -0.00004 0.00000 0.00007 0.00007 2.00957 A56 1.96464 0.00017 0.00008 -0.00025 -0.00017 1.96446 A57 2.17379 -0.00020 -0.00031 -0.00070 -0.00101 2.17278 A58 2.14469 0.00003 0.00024 0.00098 0.00122 2.14591 A59 2.17076 -0.00013 -0.00031 -0.00111 -0.00142 2.16933 A60 2.01541 -0.00006 0.00015 0.00010 0.00025 2.01565 A61 2.09687 0.00019 0.00016 0.00109 0.00125 2.09811 D1 3.10559 0.00012 -0.00140 0.00062 -0.00081 3.10478 D2 -0.00425 0.00013 0.00060 0.00195 0.00255 -0.00170 D3 0.00462 -0.00011 -0.00057 -0.00145 -0.00202 0.00260 D4 3.13331 -0.00003 -0.00017 0.00176 0.00159 3.13491 D5 -3.07388 0.00001 0.00146 -0.00452 -0.00306 -3.07694 D6 1.12357 0.00000 0.00164 -0.00470 -0.00306 1.12051 D7 -0.98647 -0.00008 0.00193 -0.00449 -0.00256 -0.98902 D8 0.16653 -0.00026 -0.00055 -0.01777 -0.01845 0.14808 D9 -3.02070 -0.00023 -0.00241 -0.01542 -0.01796 -3.03867 D10 2.64392 -0.00080 -0.01682 -0.01623 -0.03291 2.61101 D11 -0.54332 -0.00077 -0.01868 -0.01388 -0.03242 -0.57574 D12 1.27549 0.00029 -0.00307 0.02078 0.01771 1.29320 D13 -2.83565 0.00012 -0.00239 0.01770 0.01531 -2.82035 D14 -0.84903 0.00017 -0.00218 0.01839 0.01621 -0.83283 D15 -1.83207 0.00025 -0.00348 0.01720 0.01372 -1.81836 D16 0.33997 0.00009 -0.00281 0.01412 0.01131 0.35128 D17 2.32658 0.00014 -0.00259 0.01481 0.01221 2.33880 D18 0.06224 0.00002 0.00020 0.00134 0.00154 0.06378 D19 -3.10935 -0.00000 -0.00032 -0.00238 -0.00271 -3.11206 D20 -3.11109 0.00006 0.00059 0.00468 0.00527 -3.10582 D21 0.00051 0.00003 0.00006 0.00095 0.00101 0.00153 D22 3.10664 0.00010 0.00077 0.00386 0.00464 3.11128 D23 -0.02229 0.00002 0.00038 0.00072 0.00110 -0.02119 D24 -0.00387 0.00007 0.00040 0.00058 0.00099 -0.00287 D25 -3.13280 -0.00001 0.00001 -0.00255 -0.00254 -3.13534 D26 0.00996 0.00003 0.00099 0.00156 0.00255 0.01251 D27 -3.14089 0.00007 0.00047 0.00201 0.00248 -3.13840 D28 3.13512 0.00002 -0.00119 0.00098 -0.00022 3.13491 D29 0.03816 -0.00000 0.00065 -0.00118 -0.00054 0.03762 D30 -0.03291 -0.00004 -0.00165 -0.00135 -0.00300 -0.03591 D31 3.11787 -0.00008 -0.00114 -0.00180 -0.00294 3.11493 D32 0.00783 0.00002 0.00072 0.00083 0.00155 0.00938 D33 -3.11500 -0.00007 0.00086 -0.00418 -0.00331 -3.11831 D34 -3.13088 -0.00002 0.00178 -0.00144 0.00034 -3.13054 D35 -0.98353 -0.00004 0.00157 -0.00300 -0.00143 -0.98496 D36 1.02133 -0.00000 0.00155 -0.00314 -0.00159 1.01974 D37 -1.02834 0.00007 0.00153 -0.00061 0.00092 -1.02742 D38 1.11900 0.00005 0.00133 -0.00218 -0.00085 1.11815 D39 3.12386 0.00008 0.00130 -0.00231 -0.00101 3.12285 D40 1.03573 -0.00005 0.00139 -0.00125 0.00014 1.03587 D41 -3.10011 -0.00007 0.00119 -0.00282 -0.00163 -3.10174 D42 -1.09525 -0.00003 0.00117 -0.00295 -0.00179 -1.09704 D43 0.83611 0.00021 -0.01719 0.03468 0.01748 0.85359 D44 -2.34388 0.00020 -0.01960 0.03318 0.01357 -2.33031 D45 -1.29414 0.00025 -0.01706 0.03675 0.01969 -1.27444 D46 1.80906 0.00024 -0.01946 0.03525 0.01578 1.82484 D47 2.95408 0.00020 -0.01710 0.03703 0.01993 2.97401 D48 -0.22591 0.00019 -0.01950 0.03553 0.01602 -0.20989 D49 -2.53201 -0.00003 0.01394 0.00256 0.01649 -2.51551 D50 0.60909 -0.00001 0.01146 0.00188 0.01334 0.62242 D51 1.65224 0.00010 0.01391 0.00420 0.01811 1.67036 D52 -1.48985 0.00012 0.01143 0.00352 0.01496 -1.47489 D53 -0.45256 0.00006 0.01326 0.00444 0.01770 -0.43486 D54 2.68853 0.00007 0.01078 0.00376 0.01454 2.70307 D55 2.14445 -0.00001 0.00155 0.00031 0.00186 2.14632 D56 -1.00561 0.00003 0.00108 0.00071 0.00179 -1.00382 D57 -2.09172 0.00000 0.00171 0.00062 0.00233 -2.08939 D58 1.04140 0.00004 0.00124 0.00102 0.00226 1.04366 D59 0.02336 -0.00001 0.00151 0.00048 0.00200 0.02536 D60 -3.12670 0.00002 0.00104 0.00089 0.00193 -3.12477 D61 -0.90561 -0.00008 0.00066 -0.01755 -0.01689 -0.92250 D62 2.27136 -0.00005 0.00127 -0.01325 -0.01198 2.25938 D63 1.20385 -0.00011 0.00054 -0.01761 -0.01707 1.18678 D64 -1.90237 -0.00008 0.00115 -0.01331 -0.01216 -1.91453 D65 -3.00032 -0.00009 0.00029 -0.01844 -0.01815 -3.01847 D66 0.17665 -0.00007 0.00091 -0.01414 -0.01324 0.16341 D67 -0.01094 -0.00004 -0.00177 -0.00245 -0.00422 -0.01516 D68 3.13111 -0.00006 0.00053 -0.00183 -0.00130 3.12981 D69 3.08276 -0.00000 -0.00372 0.00005 -0.00367 3.07910 D70 -0.05837 -0.00002 -0.00142 0.00068 -0.00074 -0.05911 D71 0.00291 -0.00011 -0.00048 -0.00197 -0.00245 0.00046 D72 3.11161 -0.00013 -0.00105 -0.00591 -0.00695 3.10466 D73 -3.10347 -0.00010 0.00172 -0.00065 0.00106 -3.10241 D74 0.00524 -0.00011 0.00115 -0.00459 -0.00344 0.00179 D75 -3.10594 -0.00000 0.00305 0.00009 0.00314 -3.10281 D76 0.01606 0.00009 0.00289 0.00531 0.00820 0.02426 D77 0.03518 0.00002 0.00071 -0.00054 0.00017 0.03536 D78 -3.12600 0.00011 0.00056 0.00467 0.00524 -3.12077 Item Value Threshold Converged? Maximum Force 0.002227 0.002500 YES RMS Force 0.000306 0.001667 YES Maximum Displacement 0.123072 0.010000 NO RMS Displacement 0.024381 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.572897 0.000000 3 N 6.795953 9.391507 0.000000 4 N 2.520066 5.982622 4.286356 0.000000 5 N 7.034796 9.317595 2.304882 4.819560 0.000000 6 N 5.811636 8.165860 4.125603 4.245672 2.384924 7 C 3.270109 1.409386 8.371878 4.752952 8.253510 8 C 2.831182 2.341650 7.267712 3.757960 7.496572 9 C 3.954411 7.347443 2.959146 1.490238 3.786254 10 C 8.158775 9.949877 4.732902 6.416290 2.430689 11 C 4.047010 5.312855 4.225533 2.516834 4.818807 12 C 6.855989 9.017870 3.531345 4.968983 1.336082 13 C 6.131455 8.751904 1.375480 3.746847 1.340682 14 C 1.751773 3.719549 6.137555 2.295310 6.433615 15 C 2.571838 4.851016 4.779433 1.401731 5.235529 16 C 4.783580 7.752467 2.450602 2.498447 2.399815 17 C 1.692791 5.972753 5.406048 1.327246 5.787740 18 C 4.673551 7.495230 3.665106 2.958701 2.703076 19 H 5.137559 0.969621 10.125664 6.693866 9.885163 20 H 7.790186 10.224270 1.014632 5.288532 2.401616 21 H 6.656821 9.571320 1.011388 4.150517 3.182785 22 H 2.892961 2.086926 8.825136 4.887555 8.732920 23 H 3.524176 2.093680 8.095273 4.725512 7.690222 24 H 3.178838 2.532691 7.842876 4.281193 8.319021 25 H 3.743220 2.547396 7.015791 4.086427 7.221491 26 H 4.182846 8.055690 3.442481 2.077011 4.361559 27 H 4.531280 7.559244 2.595768 2.082522 4.009942 28 H 8.167571 9.485147 5.418812 6.641887 3.167279 29 H 8.525145 10.564557 5.397887 6.901673 3.146552 30 H 8.949076 10.664474 4.664419 7.029894 2.515384 31 H 4.647051 6.005298 3.508356 2.794814 3.812825 32 H 4.586088 6.009234 4.045741 2.892366 5.144393 33 H 4.414087 4.622861 5.146726 3.412017 5.560953 34 H 2.472014 6.947399 5.601823 2.120079 5.979474 35 H 3.878118 6.929534 4.591097 2.700088 3.793866 6 7 8 9 10 6 N 0.000000 7 C 6.980309 0.000000 8 C 6.604387 1.535411 0.000000 9 C 3.794543 6.151254 5.111745 0.000000 10 C 2.431236 8.923756 8.546176 5.715134 0.000000 11 C 4.855568 4.498955 3.232178 2.988479 6.420041 12 C 1.349755 7.918308 7.397658 4.214926 1.500812 13 C 2.752183 7.653095 6.736798 2.556860 3.664674 14 C 5.537338 2.556632 1.500799 3.715450 7.647920 15 C 4.707732 3.762607 2.591750 2.550214 6.708589 16 C 2.409442 6.555156 5.707799 1.510165 4.206032 17 C 4.809770 4.651056 3.924087 2.464001 7.157667 18 C 1.329884 6.241913 5.708244 2.554536 3.638055 19 H 8.569377 1.955340 3.207072 8.066110 10.318074 20 H 4.597049 9.245674 8.155922 3.966656 4.682957 21 H 4.738845 8.525684 7.344280 2.744553 5.598800 22 H 7.306593 1.104560 2.178492 6.350823 9.405240 23 H 6.256955 1.101423 2.173073 6.024408 8.114520 24 H 7.557404 2.146116 1.097677 5.633508 9.525690 25 H 6.547149 2.143213 1.093914 5.257092 8.258920 26 H 4.308576 6.807066 5.817946 1.095638 6.258333 27 H 4.537271 6.488875 5.263148 1.093680 6.177885 28 H 2.715316 8.542520 8.299941 6.157157 1.095483 29 H 2.727773 9.474077 9.185654 6.193424 1.095773 30 H 3.344462 9.690876 9.207373 6.187616 1.090639 31 H 4.023621 5.143908 4.066040 2.848496 5.384399 32 H 5.567863 5.285056 3.870805 3.093688 7.022728 33 H 5.493115 4.042010 2.828395 4.056106 6.925501 34 H 4.972325 5.602593 4.973181 2.726377 7.326642 35 H 2.051746 5.603591 5.231907 2.787134 4.481884 11 12 13 14 15 11 C 0.000000 12 C 5.160962 0.000000 13 C 3.959936 2.298405 0.000000 14 C 2.577759 6.376090 5.568053 0.000000 15 C 1.497821 5.361563 4.290347 1.371558 0.000000 16 C 3.376771 2.705416 1.415672 4.418986 3.247053 17 C 3.685874 5.752576 4.780650 2.458436 2.294336 18 C 3.973544 2.270778 2.372413 4.485780 3.604982 19 H 6.135021 9.474254 9.401414 4.475605 5.629038 20 H 5.042231 3.733723 2.015614 7.082974 5.722239 21 H 4.409572 4.325734 2.072157 6.140273 4.802917 22 H 5.151621 8.356061 8.075669 2.817819 4.148346 23 H 4.470755 7.218753 7.242313 2.816402 3.800381 24 H 3.804339 8.322912 7.454401 2.139682 3.199988 25 H 2.829240 7.183468 6.544950 2.129845 2.732845 26 H 4.008676 4.775602 3.150868 4.353781 3.375650 27 H 2.729507 4.707726 2.695721 4.005297 2.730079 28 H 6.425436 2.140795 4.309333 7.559737 6.742629 29 H 7.226942 2.138436 4.294406 8.218239 7.341972 30 H 6.819465 2.144879 3.854654 8.329201 7.290960 31 H 1.093709 4.168628 3.105513 3.333751 2.153618 32 H 1.096767 5.723988 4.140224 3.233101 2.153289 33 H 1.090656 5.802056 4.861555 2.721614 2.135557 34 H 4.621381 5.931099 4.979867 3.528869 3.316158 35 H 4.140512 3.247095 3.380940 3.984806 3.396117 16 17 18 19 20 16 C 0.000000 17 C 3.417704 0.000000 18 C 1.395056 3.532443 0.000000 19 H 8.381622 6.593092 7.988863 0.000000 20 H 3.317312 6.407951 4.385680 10.947965 0.000000 21 H 2.724409 5.185289 4.061475 10.343843 1.703741 22 H 6.861258 4.480846 6.495523 2.373415 9.745365 23 H 6.178199 4.693398 5.678159 2.337271 8.925494 24 H 6.434787 4.355227 6.577313 3.449506 8.746549 25 H 5.698734 4.557440 5.767649 3.430397 7.828877 26 H 2.187641 2.520652 3.076197 8.755054 4.400275 27 H 2.157933 3.203612 3.414530 8.355893 3.589203 28 H 4.685548 7.368952 3.958693 9.783990 5.431472 29 H 4.702475 7.486767 3.979950 10.883299 5.360116 30 H 4.706029 7.883243 4.414019 11.076996 4.384438 31 H 2.745595 4.044541 3.322692 6.747409 4.250851 32 H 3.742086 4.085297 4.629015 6.893281 4.839200 33 H 4.338450 4.428934 4.751929 5.451081 5.880862 34 H 3.636661 1.082050 3.717961 7.516981 6.579888 35 H 2.161130 2.894096 1.091618 7.367135 5.386881 21 22 23 24 25 21 H 0.000000 22 H 8.894527 0.000000 23 H 8.358272 1.778588 0.000000 24 H 7.808652 2.511171 3.063588 0.000000 25 H 7.193296 3.065330 2.495786 1.756279 0.000000 26 H 2.985743 6.851398 6.731566 6.247871 6.106274 27 H 2.237677 6.788039 6.464611 5.664433 5.270855 28 H 6.316071 9.080370 7.660676 9.325903 7.957417 29 H 6.172173 9.857879 8.637324 10.173382 8.997689 30 H 5.582282 10.232102 8.919474 10.152701 8.835622 31 H 3.908455 5.816296 4.896555 4.775971 3.613561 32 H 4.058902 5.887084 5.407770 4.184476 3.491051 33 H 5.407777 4.866408 4.045062 3.410673 2.107180 34 H 5.283750 5.311270 5.610002 5.358637 5.636712 35 H 4.850015 5.715706 5.049377 6.099420 5.471732 26 27 28 29 30 26 H 0.000000 27 H 1.762614 0.000000 28 H 6.807688 6.630332 0.000000 29 H 6.585650 6.773707 1.758533 0.000000 30 H 6.740681 6.492978 1.787756 1.786069 0.000000 31 H 3.942286 2.679827 5.410885 6.235082 5.741879 32 H 4.011209 2.461672 7.142065 7.846046 7.303208 33 H 5.069563 3.812148 6.772450 7.782120 7.321495 34 H 2.342665 3.569217 7.650425 7.519402 8.063361 35 H 3.169812 3.786986 4.666093 4.699409 5.357484 31 32 33 34 35 31 H 0.000000 32 H 1.774395 0.000000 33 H 1.769007 1.763449 0.000000 34 H 4.862123 4.935322 5.441375 0.000000 35 H 3.730100 4.883614 4.851423 3.060915 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.687152 -0.978719 -1.404400 2 8 0 5.237171 2.088000 0.832568 3 7 0 -3.393737 -1.538604 1.577930 4 7 0 0.472900 -1.360548 -0.263335 5 7 0 -3.928216 0.439595 0.522685 6 7 0 -2.626784 1.369105 -1.246537 7 6 0 4.237259 1.528093 0.012172 8 6 0 3.560016 0.454417 0.875912 9 6 0 -0.932164 -1.805371 -0.042576 10 6 0 -4.614722 2.542807 -0.484020 11 6 0 0.609275 -0.250091 1.991159 12 6 0 -3.669483 1.380899 -0.389520 13 6 0 -3.088592 -0.601193 0.618716 14 6 0 2.454671 -0.295760 0.191918 15 6 0 1.201553 -0.598343 0.660221 16 6 0 -1.930638 -0.682240 -0.191654 17 6 0 1.126877 -1.635008 -1.385194 18 6 0 -1.785758 0.346378 -1.122857 19 1 0 5.665150 2.818058 0.359267 20 1 0 -4.299000 -1.404348 2.016055 21 1 0 -3.137983 -2.506246 1.432453 22 1 0 4.665348 1.070406 -0.897398 23 1 0 3.493482 2.273215 -0.311434 24 1 0 4.333507 -0.246948 1.214577 25 1 0 3.166484 0.940639 1.773335 26 1 0 -1.099747 -2.628566 -0.745917 27 1 0 -0.967319 -2.228110 0.965487 28 1 0 -4.070976 3.483174 -0.342125 29 1 0 -5.058111 2.582525 -1.485293 30 1 0 -5.405590 2.458680 0.262267 31 1 0 -0.372634 0.219020 1.881664 32 1 0 0.495060 -1.140965 2.620599 33 1 0 1.260581 0.444648 2.522825 34 1 0 0.693549 -2.208924 -2.193699 35 1 0 -0.932505 0.354869 -1.803677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6635534 0.1846880 0.1727406 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.6716128771 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70510324 A.U. after 12 cycles Convg = 0.3378D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002983387 RMS 0.000357035 Step number 18 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 9.67D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00078 0.00238 0.00462 0.00811 0.01157 Eigenvalues --- 0.01179 0.01240 0.01431 0.01484 0.01596 Eigenvalues --- 0.01691 0.01833 0.01853 0.02047 0.02073 Eigenvalues --- 0.02125 0.02217 0.02253 0.02350 0.02813 Eigenvalues --- 0.03481 0.04000 0.04775 0.05405 0.05465 Eigenvalues --- 0.05593 0.05974 0.06576 0.07272 0.07467 Eigenvalues --- 0.07528 0.07731 0.09777 0.10308 0.11142 Eigenvalues --- 0.13209 0.13422 0.13574 0.15753 0.15978 Eigenvalues --- 0.15996 0.16006 0.16019 0.16034 0.16072 Eigenvalues --- 0.16090 0.16317 0.16394 0.16992 0.21874 Eigenvalues --- 0.22455 0.22494 0.23226 0.24175 0.24484 Eigenvalues --- 0.24971 0.25000 0.25069 0.25116 0.25241 Eigenvalues --- 0.25596 0.27382 0.28493 0.31021 0.31742 Eigenvalues --- 0.32478 0.33627 0.33975 0.34307 0.34477 Eigenvalues --- 0.34514 0.34529 0.34595 0.34678 0.34706 Eigenvalues --- 0.34711 0.34723 0.34780 0.34946 0.35250 Eigenvalues --- 0.35536 0.36312 0.39273 0.41098 0.42157 Eigenvalues --- 0.42510 0.43672 0.44090 0.46232 0.50480 Eigenvalues --- 0.51281 0.51641 0.52087 0.53335 0.53741 Eigenvalues --- 0.55627 0.61202 0.62481 0.873301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.303 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.41122 -0.41122 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02914979 RMS(Int)= 0.00035540 Iteration 2 RMS(Cart)= 0.00047423 RMS(Int)= 0.00003824 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00003824 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.31037 0.00020 -0.00057 -0.00028 -0.00085 3.30952 R2 3.19891 0.00005 0.00044 0.00037 0.00082 3.19973 R3 2.66335 -0.00012 -0.00027 -0.00024 -0.00051 2.66284 R4 1.83232 0.00003 0.00001 0.00001 0.00002 1.83234 R5 2.59928 -0.00298 0.00163 0.00204 0.00367 2.60295 R6 1.91738 -0.00088 -0.00010 0.00010 -0.00000 1.91738 R7 1.91125 -0.00132 0.00009 -0.00004 0.00006 1.91130 R8 2.81614 0.00007 0.00113 0.00122 0.00235 2.81850 R9 2.64889 -0.00010 -0.00045 -0.00084 -0.00129 2.64760 R10 2.50813 -0.00013 -0.00016 -0.00029 -0.00045 2.50768 R11 2.52483 0.00003 0.00075 0.00086 0.00161 2.52644 R12 2.53352 0.00021 -0.00057 -0.00082 -0.00140 2.53212 R13 2.55067 -0.00024 -0.00050 -0.00074 -0.00124 2.54943 R14 2.51312 0.00014 0.00012 0.00014 0.00027 2.51338 R15 2.90151 0.00030 -0.00014 0.00031 0.00016 2.90167 R16 2.08732 0.00000 0.00003 0.00002 0.00005 2.08736 R17 2.08139 -0.00011 0.00012 -0.00006 0.00006 2.08145 R18 2.83610 -0.00045 -0.00005 -0.00041 -0.00046 2.83564 R19 2.07431 -0.00004 0.00000 -0.00001 -0.00000 2.07431 R20 2.06720 -0.00038 0.00046 -0.00049 -0.00004 2.06716 R21 2.85380 -0.00031 -0.00087 -0.00098 -0.00186 2.85194 R22 2.07046 0.00012 -0.00013 0.00005 -0.00008 2.07038 R23 2.06675 -0.00006 -0.00005 -0.00052 -0.00057 2.06618 R24 2.83612 -0.00010 -0.00037 -0.00033 -0.00070 2.83543 R25 2.07016 -0.00003 -0.00004 -0.00005 -0.00009 2.07008 R26 2.07071 -0.00002 -0.00003 0.00001 -0.00003 2.07069 R27 2.06101 -0.00002 0.00002 -0.00001 0.00000 2.06101 R28 2.83047 -0.00001 -0.00025 -0.00004 -0.00029 2.83018 R29 2.06681 0.00010 -0.00005 0.00035 0.00029 2.06710 R30 2.07259 -0.00002 -0.00000 -0.00007 -0.00007 2.07252 R31 2.06104 -0.00023 0.00012 -0.00039 -0.00027 2.06077 R32 2.67523 0.00063 -0.00029 0.00046 0.00017 2.67541 R33 2.59187 0.00034 -0.00003 0.00081 0.00078 2.59264 R34 2.63627 -0.00015 0.00000 -0.00019 -0.00018 2.63609 R35 2.04478 -0.00023 -0.00035 -0.00029 -0.00064 2.04414 R36 2.06286 -0.00026 -0.00051 -0.00035 -0.00086 2.06200 A1 1.58929 -0.00014 -0.00015 -0.00016 -0.00030 1.58898 A2 1.90512 -0.00006 -0.00007 -0.00007 -0.00014 1.90498 A3 1.99203 -0.00064 -0.00171 -0.00678 -0.00874 1.98328 A4 2.08936 0.00033 -0.00177 -0.00681 -0.00882 2.08053 A5 1.99800 -0.00015 -0.00045 -0.00699 -0.00776 1.99024 A6 2.15894 -0.00038 -0.00005 -0.00179 -0.00184 2.15710 A7 2.12711 0.00025 0.00006 0.00135 0.00142 2.12853 A8 1.99678 0.00013 0.00003 0.00039 0.00042 1.99721 A9 2.06526 -0.00001 -0.00018 -0.00030 -0.00048 2.06478 A10 2.02218 0.00019 0.00074 0.00081 0.00155 2.02373 A11 1.83722 0.00009 0.00056 0.00026 0.00082 1.83804 A12 1.94871 0.00006 0.00006 0.00063 0.00069 1.94940 A13 1.96206 0.00007 -0.00019 0.00036 0.00016 1.96223 A14 1.92243 -0.00011 -0.00032 -0.00049 -0.00081 1.92162 A15 1.91823 -0.00020 -0.00003 -0.00082 -0.00085 1.91738 A16 1.87559 0.00008 -0.00009 0.00002 -0.00007 1.87552 A17 2.00205 -0.00063 0.00015 -0.00126 -0.00111 2.00094 A18 1.88552 0.00025 -0.00061 0.00038 -0.00023 1.88529 A19 1.88532 0.00009 0.00058 -0.00015 0.00043 1.88575 A20 1.91794 0.00020 -0.00028 0.00071 0.00043 1.91837 A21 1.90827 0.00023 0.00020 0.00044 0.00064 1.90891 A22 1.85917 -0.00011 -0.00004 -0.00005 -0.00009 1.85907 A23 1.96792 -0.00031 -0.00004 -0.00138 -0.00142 1.96650 A24 1.84771 -0.00006 -0.00008 0.00015 0.00006 1.84777 A25 1.85691 0.00014 0.00018 -0.00050 -0.00033 1.85658 A26 1.97608 0.00035 -0.00072 0.00287 0.00215 1.97823 A27 1.93607 -0.00010 0.00042 -0.00205 -0.00163 1.93443 A28 1.87168 -0.00001 0.00029 0.00093 0.00122 1.87290 A29 1.92175 -0.00008 -0.00013 -0.00024 -0.00036 1.92139 A30 1.91819 -0.00006 0.00007 -0.00006 0.00002 1.91820 A31 1.93254 0.00005 0.00010 0.00021 0.00031 1.93285 A32 1.86302 0.00005 0.00019 0.00009 0.00028 1.86330 A33 1.91507 0.00003 -0.00003 0.00019 0.00016 1.91522 A34 1.91201 0.00001 -0.00020 -0.00020 -0.00040 1.91161 A35 1.94526 -0.00019 0.00047 -0.00026 0.00021 1.94547 A36 1.94151 -0.00006 0.00007 -0.00001 0.00006 1.94157 A37 1.92317 0.00030 -0.00036 0.00102 0.00066 1.92383 A38 1.88847 0.00005 -0.00035 -0.00086 -0.00121 1.88727 A39 1.88779 -0.00008 0.00036 0.00001 0.00037 1.88816 A40 1.87532 -0.00003 -0.00020 0.00007 -0.00013 1.87519 A41 2.18578 -0.00002 -0.00051 -0.00040 -0.00091 2.18487 A42 2.05608 0.00006 0.00018 0.00009 0.00027 2.05635 A43 2.04129 -0.00004 0.00033 0.00030 0.00062 2.04191 A44 2.02649 -0.00044 0.00137 0.00037 0.00174 2.02823 A45 2.14318 0.00048 -0.00183 -0.00095 -0.00278 2.14039 A46 2.11262 -0.00004 0.00047 0.00041 0.00088 2.11350 A47 2.10882 -0.00129 0.00151 -0.00169 -0.00019 2.10864 A48 1.92451 0.00007 0.00019 0.00006 0.00024 1.92475 A49 2.24922 0.00123 -0.00174 0.00176 0.00002 2.24924 A50 2.10172 -0.00092 0.00132 -0.00199 -0.00067 2.10105 A51 1.94973 -0.00018 0.00001 -0.00024 -0.00023 1.94950 A52 2.23113 0.00110 -0.00138 0.00237 0.00099 2.23212 A53 2.12572 -0.00019 -0.00067 -0.00070 -0.00137 2.12434 A54 2.14789 0.00033 0.00064 0.00080 0.00144 2.14933 A55 2.00957 -0.00015 0.00003 -0.00011 -0.00008 2.00949 A56 1.96446 0.00013 -0.00007 -0.00005 -0.00012 1.96434 A57 2.17278 -0.00007 -0.00042 -0.00032 -0.00074 2.17203 A58 2.14591 -0.00006 0.00050 0.00038 0.00088 2.14679 A59 2.16933 0.00003 -0.00059 -0.00064 -0.00123 2.16810 A60 2.01565 -0.00014 0.00010 -0.00034 -0.00024 2.01542 A61 2.09811 0.00011 0.00051 0.00093 0.00144 2.09955 D1 3.10478 0.00014 -0.00033 0.00332 0.00298 3.10776 D2 -0.00170 0.00000 0.00105 -0.00025 0.00080 -0.00091 D3 0.00260 -0.00001 -0.00083 -0.00029 -0.00112 0.00148 D4 3.13491 -0.00004 0.00066 -0.00008 0.00057 3.13548 D5 -3.07694 0.00002 -0.00126 -0.00131 -0.00257 -3.07951 D6 1.12051 0.00007 -0.00126 -0.00122 -0.00247 1.11804 D7 -0.98902 -0.00013 -0.00105 -0.00194 -0.00300 -0.99202 D8 0.14808 0.00006 -0.00759 -0.00570 -0.01338 0.13471 D9 -3.03867 0.00002 -0.00739 -0.00995 -0.01743 -3.05609 D10 2.61101 -0.00068 -0.01353 -0.03809 -0.05154 2.55948 D11 -0.57574 -0.00072 -0.01333 -0.04235 -0.05559 -0.63132 D12 1.29320 -0.00016 0.00728 -0.00147 0.00581 1.29901 D13 -2.82035 0.00004 0.00629 0.00136 0.00765 -2.81269 D14 -0.83283 0.00006 0.00666 0.00225 0.00891 -0.82391 D15 -1.81836 -0.00009 0.00564 0.00016 0.00581 -1.81255 D16 0.35128 0.00011 0.00465 0.00300 0.00765 0.35893 D17 2.33880 0.00013 0.00502 0.00389 0.00891 2.34771 D18 0.06378 -0.00008 0.00063 -0.00368 -0.00305 0.06073 D19 -3.11206 0.00004 -0.00111 0.00055 -0.00057 -3.11262 D20 -3.10582 -0.00014 0.00217 -0.00519 -0.00302 -3.10885 D21 0.00153 -0.00002 0.00042 -0.00096 -0.00054 0.00098 D22 3.11128 -0.00005 0.00191 -0.00077 0.00114 3.11242 D23 -0.02119 -0.00002 0.00045 -0.00097 -0.00052 -0.02171 D24 -0.00287 0.00002 0.00041 0.00076 0.00117 -0.00170 D25 -3.13534 0.00005 -0.00104 0.00056 -0.00048 -3.13583 D26 0.01251 0.00003 0.00105 0.00266 0.00370 0.01621 D27 -3.13840 0.00003 0.00102 0.00097 0.00199 -3.13641 D28 3.13491 -0.00000 -0.00009 -0.00316 -0.00326 3.13165 D29 0.03762 0.00002 -0.00022 0.00105 0.00083 0.03845 D30 -0.03591 -0.00004 -0.00123 -0.00311 -0.00435 -0.04026 D31 3.11493 -0.00003 -0.00121 -0.00144 -0.00265 3.11228 D32 0.00938 -0.00003 0.00064 -0.00014 0.00050 0.00987 D33 -3.11831 0.00008 -0.00136 0.00415 0.00279 -3.11552 D34 -3.13054 -0.00004 0.00014 -0.00095 -0.00080 -3.13134 D35 -0.98496 -0.00002 -0.00059 -0.00060 -0.00119 -0.98615 D36 1.01974 0.00002 -0.00065 -0.00055 -0.00120 1.01854 D37 -1.02742 0.00003 0.00038 -0.00031 0.00007 -1.02735 D38 1.11815 0.00005 -0.00035 0.00003 -0.00032 1.11784 D39 3.12285 0.00009 -0.00041 0.00009 -0.00032 3.12253 D40 1.03587 -0.00006 0.00006 -0.00108 -0.00102 1.03485 D41 -3.10174 -0.00004 -0.00067 -0.00074 -0.00141 -3.10315 D42 -1.09704 -0.00000 -0.00073 -0.00068 -0.00142 -1.09846 D43 0.85359 0.00019 0.00719 0.01063 0.01782 0.87141 D44 -2.33031 0.00032 0.00558 0.01487 0.02045 -2.30985 D45 -1.27444 0.00015 0.00810 0.01049 0.01859 -1.25586 D46 1.82484 0.00028 0.00649 0.01473 0.02122 1.84607 D47 2.97401 0.00004 0.00820 0.00989 0.01809 2.99210 D48 -0.20989 0.00017 0.00659 0.01414 0.02072 -0.18916 D49 -2.51551 0.00005 0.00678 0.02388 0.03066 -2.48486 D50 0.62242 0.00006 0.00548 0.02100 0.02648 0.64890 D51 1.67036 0.00010 0.00745 0.02260 0.03005 1.70040 D52 -1.47489 0.00011 0.00615 0.01972 0.02587 -1.44902 D53 -0.43486 -0.00006 0.00728 0.02088 0.02816 -0.40671 D54 2.70307 -0.00005 0.00598 0.01800 0.02398 2.72705 D55 2.14632 0.00002 0.00077 0.00337 0.00414 2.15045 D56 -1.00382 0.00002 0.00074 0.00183 0.00256 -1.00126 D57 -2.08939 0.00001 0.00096 0.00331 0.00427 -2.08512 D58 1.04366 0.00000 0.00093 0.00176 0.00269 1.04636 D59 0.02536 0.00001 0.00082 0.00316 0.00398 0.02934 D60 -3.12477 0.00000 0.00079 0.00161 0.00240 -3.12237 D61 -0.92250 0.00005 -0.00694 -0.00623 -0.01317 -0.93567 D62 2.25938 -0.00006 -0.00493 -0.01113 -0.01605 2.24332 D63 1.18678 -0.00005 -0.00702 -0.00750 -0.01452 1.17226 D64 -1.91453 -0.00016 -0.00500 -0.01241 -0.01741 -1.93193 D65 -3.01847 0.00007 -0.00746 -0.00675 -0.01422 -3.03269 D66 0.16341 -0.00004 -0.00544 -0.01166 -0.01710 0.14631 D67 -0.01516 -0.00001 -0.00174 -0.00201 -0.00375 -0.01891 D68 3.12981 -0.00002 -0.00054 0.00065 0.00011 3.12992 D69 3.07910 -0.00006 -0.00151 -0.00647 -0.00798 3.07112 D70 -0.05911 -0.00007 -0.00031 -0.00381 -0.00412 -0.06323 D71 0.00046 0.00001 -0.00101 0.00070 -0.00030 0.00015 D72 3.10466 0.00009 -0.00286 0.00521 0.00236 3.10702 D73 -3.10241 -0.00008 0.00043 -0.00314 -0.00271 -3.10512 D74 0.00179 0.00001 -0.00142 0.00137 -0.00004 0.00175 D75 -3.10281 0.00007 0.00129 0.00608 0.00737 -3.09543 D76 0.02426 -0.00005 0.00337 0.00159 0.00496 0.02922 D77 0.03536 0.00008 0.00007 0.00337 0.00344 0.03880 D78 -3.12077 -0.00004 0.00215 -0.00112 0.00104 -3.11973 Item Value Threshold Converged? Maximum Force 0.002983 0.002500 NO RMS Force 0.000357 0.001667 YES Maximum Displacement 0.159403 0.010000 NO RMS Displacement 0.029261 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.576391 0.000000 3 N 6.777986 9.331797 0.000000 4 N 2.520154 5.979383 4.269558 0.000000 5 N 7.022175 9.271210 2.307161 4.809867 0.000000 6 N 5.814621 8.169562 4.126253 4.249156 2.384536 7 C 3.276737 1.409116 8.314848 4.747866 8.206554 8 C 2.830425 2.342244 7.221519 3.757322 7.468514 9 C 3.956255 7.342742 2.954674 1.491483 3.784217 10 C 8.147842 9.911015 4.735837 6.409991 2.431277 11 C 4.047171 5.306654 4.167284 2.515634 4.789015 12 C 6.848403 8.988972 3.534060 4.964511 1.336934 13 C 6.121048 8.712915 1.377420 3.737572 1.339942 14 C 1.751323 3.719156 6.101422 2.294901 6.412327 15 C 2.571976 4.847358 4.741256 1.401050 5.214955 16 C 4.782036 7.742018 2.450515 2.497481 2.399851 17 C 1.693224 5.972774 5.399696 1.327006 5.781396 18 C 4.680935 7.509434 3.665852 2.966696 2.703829 19 H 5.142646 0.969630 10.061275 6.688604 9.830678 20 H 7.767663 10.143601 1.014632 5.268757 2.395774 21 H 6.670234 9.556509 1.011417 4.161725 3.172175 22 H 2.898118 2.087189 8.776247 4.882302 8.685946 23 H 3.536418 2.093579 8.024997 4.714853 7.629711 24 H 3.169780 2.533872 7.809915 4.285082 8.301616 25 H 3.744012 2.548016 6.960087 4.085280 7.194592 26 H 4.186252 8.054094 3.458574 2.078103 4.371434 27 H 4.532888 7.551359 2.577070 2.083134 4.000907 28 H 8.143286 9.437756 5.421933 6.629495 3.168949 29 H 8.531871 10.550011 5.400014 6.905157 3.145705 30 H 8.932273 10.604542 4.668067 7.019368 2.516144 31 H 4.645223 5.984661 3.458219 2.798471 3.784274 32 H 4.589081 6.018134 3.970757 2.885444 5.103437 33 H 4.414534 4.616529 5.084919 3.411774 5.534819 34 H 2.471686 6.947405 5.610873 2.120075 5.981256 35 H 3.900871 6.976283 4.591615 2.720555 3.794124 6 7 8 9 10 6 N 0.000000 7 C 6.977840 0.000000 8 C 6.620395 1.535498 0.000000 9 C 3.793753 6.144292 5.111447 0.000000 10 C 2.430832 8.882682 8.529478 5.713571 0.000000 11 C 4.873324 4.488164 3.233531 2.985129 6.408054 12 C 1.349101 7.886152 7.386656 4.213902 1.500443 13 C 2.750752 7.613179 6.711481 2.555097 3.664170 14 C 5.550236 2.555589 1.500555 3.715747 7.635621 15 C 4.721230 3.756098 2.591908 2.549474 6.698828 16 C 2.408696 6.541056 5.706744 1.509182 4.205830 17 C 4.805741 4.651173 3.923572 2.465868 7.149637 18 C 1.330025 6.250291 5.731954 2.554569 3.638343 19 H 8.565042 1.955015 3.207557 8.058403 10.268132 20 H 4.591643 9.170952 8.094144 3.962566 4.678233 21 H 4.731346 8.511184 7.339541 2.758378 5.586856 22 H 7.290938 1.104584 2.177996 6.344521 9.356590 23 H 6.248237 1.101454 2.172549 6.009155 8.061825 24 H 7.575418 2.146018 1.097675 5.640344 9.516016 25 H 6.577720 2.143595 1.093895 5.255324 8.252088 26 H 4.304528 6.804542 5.817742 1.095597 6.263480 27 H 4.536473 6.478718 5.259602 1.093378 6.172248 28 H 2.713836 8.490426 8.278389 6.152863 1.095437 29 H 2.728676 9.457471 9.188085 6.194785 1.095759 30 H 3.344025 9.631924 9.173859 6.185801 1.090639 31 H 4.042281 5.118981 4.059561 2.854922 5.371197 32 H 5.571049 5.287343 3.883145 3.077257 7.000668 33 H 5.526451 4.032393 2.828725 4.054409 6.922990 34 H 4.960956 5.603084 4.972156 2.729280 7.321433 35 H 2.051348 5.644649 5.284860 2.789388 4.481045 11 12 13 14 15 11 C 0.000000 12 C 5.152608 0.000000 13 C 3.929045 2.298173 0.000000 14 C 2.578607 6.367939 5.548286 0.000000 15 C 1.497669 5.355020 4.269675 1.371968 0.000000 16 C 3.375812 2.705625 1.415764 4.418430 3.246846 17 C 3.684977 5.746358 4.776208 2.458047 2.293870 18 C 3.999639 2.271443 2.372345 4.506002 3.626523 19 H 6.124683 9.436177 9.356294 4.474684 5.623087 20 H 4.968480 3.729077 2.011791 7.036255 5.674493 21 H 4.392162 4.316412 2.068772 6.141468 4.800986 22 H 5.143121 8.317370 8.037642 2.815836 4.142401 23 H 4.446613 7.175288 7.189614 2.813978 3.786396 24 H 3.819867 8.319044 7.440152 2.139774 3.207502 25 H 2.827714 7.181046 6.518115 2.130080 2.731881 26 H 4.004162 4.780116 3.162058 4.354190 3.374348 27 H 2.720185 4.703102 2.686277 4.002868 2.725650 28 H 6.419698 2.140176 4.309028 7.541055 6.730646 29 H 7.224146 2.138115 4.293325 8.222821 7.344777 30 H 6.791180 2.144775 3.854580 8.304731 7.269862 31 H 1.093865 4.160708 3.078861 3.330575 2.153751 32 H 1.096728 5.704271 4.096594 3.239467 2.153167 33 H 1.090511 5.803239 4.833599 2.722323 2.135788 34 H 4.620300 5.926787 4.984034 3.528038 3.315539 35 H 4.190024 3.246810 3.380964 4.031296 3.441707 16 17 18 19 20 16 C 0.000000 17 C 3.414857 0.000000 18 C 1.394959 3.530106 0.000000 19 H 8.365777 6.592642 7.996506 0.000000 20 H 3.314290 6.401252 4.382176 10.861559 0.000000 21 H 2.727971 5.204141 4.060100 10.324409 1.699499 22 H 6.843794 4.479942 6.491759 2.372764 9.681887 23 H 6.154635 4.693008 5.681217 2.338068 8.835780 24 H 6.440697 4.353608 6.602198 3.449975 8.699563 25 H 5.701655 4.557334 5.803935 3.431805 7.753900 26 H 2.188227 2.524575 3.068124 8.751939 4.421950 27 H 2.155670 3.206947 3.416606 8.344929 3.570573 28 H 4.683906 7.348806 3.957228 9.722629 5.425732 29 H 4.703377 7.491246 3.981628 10.859881 5.356273 30 H 4.706092 7.874103 4.414512 11.005341 4.380333 31 H 2.751992 4.045857 3.352434 6.720201 4.182482 32 H 3.727199 4.081582 4.638759 6.898050 4.750574 33 H 4.343827 4.428919 4.791321 5.441933 5.798428 34 H 3.633708 1.081714 3.704578 7.516782 6.593098 35 H 2.161539 2.896560 1.091162 7.408136 5.383793 21 22 23 24 25 21 H 0.000000 22 H 8.887721 0.000000 23 H 8.328659 1.778587 0.000000 24 H 7.818383 2.510258 3.063142 0.000000 25 H 7.178590 3.065219 2.496064 1.756200 0.000000 26 H 3.011475 6.850348 6.723467 6.252009 6.103596 27 H 2.246744 6.782091 6.442997 5.672524 5.261323 28 H 6.310029 9.015928 7.595844 9.311317 7.951944 29 H 6.153864 9.832984 8.612864 10.179897 9.009635 30 H 5.569878 10.170082 8.846608 10.128764 8.807123 31 H 3.898321 5.792947 4.855466 4.784422 3.607082 32 H 4.025149 5.893358 5.393684 4.215829 3.496337 33 H 5.386420 4.858822 4.025337 3.422184 2.105230 34 H 5.311275 5.310550 5.611059 5.355413 5.636376 35 H 4.851514 5.738760 5.091185 6.147247 5.540128 26 27 28 29 30 26 H 0.000000 27 H 1.763128 0.000000 28 H 6.806709 6.626465 0.000000 29 H 6.592615 6.768535 1.758665 0.000000 30 H 6.750318 6.484978 1.787818 1.785804 0.000000 31 H 3.948511 2.682614 5.404010 6.229953 5.712675 32 H 3.992628 2.438653 7.130498 7.828606 7.266141 33 H 5.065855 3.801108 6.778660 7.791519 7.297331 34 H 2.349339 3.575293 7.630226 7.524877 8.062013 35 H 3.154604 3.794334 4.662679 4.700687 5.356895 31 32 33 34 35 31 H 0.000000 32 H 1.773715 0.000000 33 H 1.769256 1.763218 0.000000 34 H 4.864733 4.929554 5.441283 0.000000 35 H 3.779056 4.914500 4.918011 3.038005 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.688031 -0.984733 -1.402279 2 8 0 5.211475 2.113472 0.828575 3 7 0 -3.353508 -1.504188 1.626099 4 7 0 0.473604 -1.367472 -0.261666 5 7 0 -3.905438 0.454233 0.538465 6 7 0 -2.642301 1.335377 -1.281997 7 6 0 4.210961 1.547790 0.013356 8 6 0 3.555564 0.457555 0.873353 9 6 0 -0.931757 -1.814075 -0.037990 10 6 0 -4.601249 2.541332 -0.496416 11 6 0 0.604086 -0.250243 1.988488 12 6 0 -3.662448 1.374844 -0.400058 13 6 0 -3.069688 -0.588478 0.637054 14 6 0 2.453102 -0.298590 0.191820 15 6 0 1.199900 -0.602377 0.660324 16 6 0 -1.930423 -0.693780 -0.196837 17 6 0 1.128039 -1.642799 -1.382761 18 6 0 -1.803181 0.311200 -1.155865 19 1 0 5.626692 2.851650 0.356484 20 1 0 -4.242040 -1.341532 2.088193 21 1 0 -3.143567 -2.481060 1.469218 22 1 0 4.635165 1.103344 -0.904591 23 1 0 3.454031 2.285706 -0.296058 24 1 0 4.341050 -0.237500 1.197082 25 1 0 3.165315 0.929778 1.779619 26 1 0 -1.096530 -2.644410 -0.733495 27 1 0 -0.966929 -2.225779 0.974303 28 1 0 -4.046687 3.480228 -0.391933 29 1 0 -5.071831 2.560741 -1.485792 30 1 0 -5.372100 2.481375 0.272798 31 1 0 -0.372002 0.230206 1.874643 32 1 0 0.474993 -1.141179 2.614891 33 1 0 1.260089 0.435114 2.526223 34 1 0 0.696970 -2.219269 -2.190206 35 1 0 -0.966855 0.300630 -1.856637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6584441 0.1855005 0.1737050 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1433.2755016931 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70519163 A.U. after 12 cycles Convg = 0.4213D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002801505 RMS 0.000318027 Step number 19 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 1.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00081 0.00238 0.00246 0.00805 0.01164 Eigenvalues --- 0.01208 0.01262 0.01442 0.01489 0.01537 Eigenvalues --- 0.01675 0.01846 0.01875 0.02047 0.02096 Eigenvalues --- 0.02120 0.02253 0.02269 0.02369 0.02809 Eigenvalues --- 0.03485 0.04013 0.04807 0.05410 0.05466 Eigenvalues --- 0.05578 0.05977 0.06590 0.07276 0.07458 Eigenvalues --- 0.07527 0.07731 0.09769 0.10297 0.11128 Eigenvalues --- 0.13196 0.13409 0.13591 0.15785 0.15965 Eigenvalues --- 0.15997 0.16011 0.16022 0.16032 0.16073 Eigenvalues --- 0.16119 0.16313 0.16439 0.16773 0.21851 Eigenvalues --- 0.22407 0.22562 0.23290 0.24183 0.24756 Eigenvalues --- 0.24967 0.25037 0.25074 0.25138 0.25541 Eigenvalues --- 0.25557 0.27397 0.28465 0.30237 0.31916 Eigenvalues --- 0.32506 0.33887 0.34083 0.34307 0.34461 Eigenvalues --- 0.34513 0.34530 0.34577 0.34675 0.34707 Eigenvalues --- 0.34711 0.34729 0.34784 0.34972 0.35220 Eigenvalues --- 0.35751 0.36146 0.39298 0.40964 0.42151 Eigenvalues --- 0.42172 0.43770 0.44093 0.46283 0.50846 Eigenvalues --- 0.51303 0.51698 0.52186 0.53509 0.53862 Eigenvalues --- 0.55507 0.61207 0.62926 0.731511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.706 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.18017 -1.18017 Cosine: 0.706 > 0.500 Length: 1.424 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.07105738 RMS(Int)= 0.00275343 Iteration 2 RMS(Cart)= 0.00405022 RMS(Int)= 0.00007002 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00006980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006980 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30952 0.00034 -0.00100 -0.00055 -0.00155 3.30797 R2 3.19973 -0.00015 0.00097 -0.00087 0.00009 3.19982 R3 2.66284 -0.00001 -0.00060 0.00045 -0.00015 2.66269 R4 1.83234 0.00001 0.00002 0.00002 0.00004 1.83237 R5 2.60295 -0.00280 0.00433 -0.00295 0.00138 2.60433 R6 1.91738 -0.00051 -0.00000 -0.00049 -0.00049 1.91688 R7 1.91130 -0.00084 0.00007 -0.00083 -0.00077 1.91053 R8 2.81850 -0.00017 0.00278 -0.00131 0.00147 2.81997 R9 2.64760 0.00045 -0.00152 0.00071 -0.00081 2.64679 R10 2.50768 -0.00003 -0.00053 0.00045 -0.00008 2.50759 R11 2.52644 -0.00025 0.00190 0.00002 0.00192 2.52836 R12 2.53212 0.00040 -0.00165 0.00040 -0.00125 2.53087 R13 2.54943 0.00005 -0.00146 -0.00034 -0.00179 2.54764 R14 2.51338 0.00011 0.00032 0.00067 0.00098 2.51437 R15 2.90167 0.00036 0.00019 0.00182 0.00201 2.90369 R16 2.08736 -0.00003 0.00005 -0.00068 -0.00062 2.08674 R17 2.08145 -0.00011 0.00007 -0.00006 0.00001 2.08146 R18 2.83564 -0.00034 -0.00055 -0.00040 -0.00094 2.83469 R19 2.07431 -0.00006 -0.00000 -0.00060 -0.00060 2.07370 R20 2.06716 -0.00040 -0.00004 -0.00046 -0.00051 2.06665 R21 2.85194 0.00010 -0.00219 0.00069 -0.00151 2.85043 R22 2.07038 0.00007 -0.00009 0.00012 0.00003 2.07040 R23 2.06618 -0.00005 -0.00067 0.00011 -0.00056 2.06563 R24 2.83543 0.00006 -0.00082 0.00039 -0.00043 2.83499 R25 2.07008 -0.00000 -0.00010 0.00007 -0.00004 2.07004 R26 2.07069 -0.00000 -0.00003 0.00001 -0.00002 2.07066 R27 2.06101 -0.00002 0.00000 -0.00003 -0.00003 2.06098 R28 2.83018 0.00007 -0.00034 0.00007 -0.00027 2.82992 R29 2.06710 0.00002 0.00035 0.00012 0.00047 2.06757 R30 2.07252 -0.00004 -0.00009 -0.00021 -0.00029 2.07222 R31 2.06077 -0.00016 -0.00032 -0.00011 -0.00043 2.06034 R32 2.67541 0.00042 0.00020 0.00086 0.00107 2.67647 R33 2.59264 0.00008 0.00092 -0.00035 0.00057 2.59322 R34 2.63609 -0.00007 -0.00022 -0.00055 -0.00076 2.63533 R35 2.04414 0.00001 -0.00075 0.00027 -0.00048 2.04366 R36 2.06200 0.00006 -0.00102 0.00036 -0.00066 2.06134 A1 1.58898 0.00003 -0.00036 0.00046 0.00011 1.58909 A2 1.90498 -0.00003 -0.00017 -0.00041 -0.00058 1.90440 A3 1.98328 -0.00051 -0.01032 0.00023 -0.01053 1.97275 A4 2.08053 0.00038 -0.01041 0.00547 -0.00537 2.07516 A5 1.99024 -0.00024 -0.00916 0.00224 -0.00750 1.98274 A6 2.15710 0.00001 -0.00217 0.00106 -0.00111 2.15600 A7 2.12853 -0.00007 0.00167 -0.00120 0.00047 2.12899 A8 1.99721 0.00006 0.00050 0.00010 0.00060 1.99781 A9 2.06478 0.00000 -0.00056 -0.00007 -0.00064 2.06415 A10 2.02373 -0.00002 0.00183 -0.00015 0.00168 2.02540 A11 1.83804 -0.00002 0.00097 -0.00016 0.00081 1.83885 A12 1.94940 0.00006 0.00082 0.00121 0.00203 1.95143 A13 1.96223 0.00008 0.00019 -0.00011 0.00008 1.96231 A14 1.92162 -0.00004 -0.00095 -0.00078 -0.00173 1.91989 A15 1.91738 -0.00012 -0.00100 -0.00044 -0.00145 1.91593 A16 1.87552 0.00005 -0.00008 0.00022 0.00014 1.87566 A17 2.00094 -0.00058 -0.00131 -0.00391 -0.00523 1.99571 A18 1.88529 0.00026 -0.00027 0.00152 0.00125 1.88654 A19 1.88575 0.00008 0.00051 0.00105 0.00156 1.88731 A20 1.91837 0.00019 0.00050 0.00188 0.00239 1.92076 A21 1.90891 0.00019 0.00075 0.00029 0.00105 1.90996 A22 1.85907 -0.00011 -0.00011 -0.00064 -0.00076 1.85832 A23 1.96650 -0.00009 -0.00167 0.00096 -0.00072 1.96578 A24 1.84777 -0.00015 0.00008 -0.00018 -0.00010 1.84767 A25 1.85658 0.00013 -0.00039 0.00130 0.00091 1.85749 A26 1.97823 0.00026 0.00253 -0.00103 0.00150 1.97973 A27 1.93443 -0.00014 -0.00193 -0.00014 -0.00207 1.93237 A28 1.87290 -0.00001 0.00144 -0.00084 0.00059 1.87349 A29 1.92139 -0.00000 -0.00043 0.00000 -0.00042 1.92097 A30 1.91820 -0.00006 0.00002 -0.00003 -0.00001 1.91819 A31 1.93285 0.00001 0.00036 0.00018 0.00054 1.93339 A32 1.86330 0.00001 0.00033 -0.00020 0.00012 1.86342 A33 1.91522 0.00002 0.00019 -0.00012 0.00007 1.91529 A34 1.91161 0.00002 -0.00048 0.00016 -0.00032 1.91129 A35 1.94547 -0.00021 0.00025 -0.00134 -0.00109 1.94438 A36 1.94157 -0.00001 0.00007 0.00115 0.00122 1.94279 A37 1.92383 0.00023 0.00078 0.00001 0.00078 1.92462 A38 1.88727 0.00008 -0.00142 -0.00011 -0.00153 1.88573 A39 1.88816 -0.00007 0.00044 -0.00027 0.00017 1.88833 A40 1.87519 -0.00001 -0.00015 0.00059 0.00044 1.87563 A41 2.18487 0.00009 -0.00107 0.00024 -0.00084 2.18404 A42 2.05635 -0.00000 0.00032 -0.00017 0.00015 2.05650 A43 2.04191 -0.00009 0.00074 -0.00006 0.00068 2.04259 A44 2.02823 -0.00042 0.00205 0.00032 0.00236 2.03059 A45 2.14039 0.00049 -0.00329 -0.00022 -0.00351 2.13688 A46 2.11350 -0.00007 0.00104 0.00004 0.00107 2.11457 A47 2.10864 -0.00135 -0.00022 -0.00408 -0.00433 2.10431 A48 1.92475 0.00002 0.00028 0.00017 0.00045 1.92519 A49 2.24924 0.00133 0.00003 0.00420 0.00420 2.25344 A50 2.10105 -0.00072 -0.00079 -0.00031 -0.00112 2.09994 A51 1.94950 -0.00017 -0.00027 -0.00039 -0.00066 1.94884 A52 2.23212 0.00089 0.00116 0.00082 0.00197 2.23409 A53 2.12434 0.00001 -0.00162 -0.00250 -0.00412 2.12023 A54 2.14933 0.00013 0.00169 0.00278 0.00447 2.15380 A55 2.00949 -0.00014 -0.00010 -0.00025 -0.00035 2.00914 A56 1.96434 0.00007 -0.00015 -0.00034 -0.00049 1.96384 A57 2.17203 0.00004 -0.00088 0.00084 -0.00004 2.17199 A58 2.14679 -0.00011 0.00104 -0.00048 0.00056 2.14734 A59 2.16810 0.00014 -0.00145 0.00039 -0.00107 2.16703 A60 2.01542 -0.00012 -0.00028 -0.00074 -0.00102 2.01439 A61 2.09955 -0.00002 0.00170 0.00041 0.00211 2.10167 D1 3.10776 0.00010 0.00352 0.00752 0.01100 3.11876 D2 -0.00091 -0.00004 0.00094 -0.00103 -0.00009 -0.00099 D3 0.00148 0.00005 -0.00132 0.00091 -0.00041 0.00107 D4 3.13548 -0.00001 0.00068 0.00285 0.00353 3.13901 D5 -3.07951 0.00002 -0.00303 -0.00731 -0.01034 -3.08985 D6 1.11804 0.00006 -0.00292 -0.00693 -0.00985 1.10819 D7 -0.99202 -0.00010 -0.00354 -0.00801 -0.01155 -1.00357 D8 0.13471 0.00020 -0.01579 -0.00175 -0.01771 0.11700 D9 -3.05609 0.00018 -0.02057 0.00133 -0.01941 -3.07550 D10 2.55948 -0.00042 -0.06082 0.00962 -0.05103 2.50845 D11 -0.63132 -0.00043 -0.06560 0.01270 -0.05273 -0.68405 D12 1.29901 -0.00017 0.00685 0.01032 0.01717 1.31618 D13 -2.81269 -0.00001 0.00903 0.00951 0.01854 -2.79416 D14 -0.82391 -0.00003 0.01052 0.00904 0.01956 -0.80435 D15 -1.81255 -0.00012 0.00685 0.01197 0.01882 -1.79373 D16 0.35893 0.00004 0.00903 0.01115 0.02018 0.37911 D17 2.34771 0.00002 0.01052 0.01069 0.02121 2.36892 D18 0.06073 -0.00006 -0.00359 -0.00251 -0.00610 0.05463 D19 -3.11262 0.00006 -0.00067 0.00133 0.00065 -3.11197 D20 -3.10885 -0.00010 -0.00357 -0.00407 -0.00764 -3.11648 D21 0.00098 0.00001 -0.00064 -0.00023 -0.00088 0.00010 D22 3.11242 -0.00009 0.00134 -0.00207 -0.00072 3.11170 D23 -0.02171 -0.00003 -0.00061 -0.00398 -0.00459 -0.02630 D24 -0.00170 -0.00004 0.00138 -0.00057 0.00082 -0.00088 D25 -3.13583 0.00001 -0.00057 -0.00249 -0.00306 -3.13889 D26 0.01621 -0.00001 0.00437 -0.00146 0.00290 0.01911 D27 -3.13641 0.00001 0.00235 -0.00045 0.00189 -3.13452 D28 3.13165 0.00003 -0.00385 0.00151 -0.00235 3.12930 D29 0.03845 0.00003 0.00098 -0.00151 -0.00054 0.03791 D30 -0.04026 -0.00000 -0.00513 0.00228 -0.00285 -0.04310 D31 3.11228 -0.00002 -0.00313 0.00129 -0.00184 3.11044 D32 0.00987 -0.00001 0.00059 -0.00015 0.00044 0.01031 D33 -3.11552 0.00003 0.00329 -0.00454 -0.00125 -3.11677 D34 -3.13134 -0.00005 -0.00095 -0.00548 -0.00643 -3.13777 D35 -0.98615 -0.00000 -0.00141 -0.00457 -0.00597 -0.99213 D36 1.01854 0.00004 -0.00142 -0.00401 -0.00542 1.01312 D37 -1.02735 -0.00002 0.00008 -0.00455 -0.00446 -1.03181 D38 1.11784 0.00003 -0.00037 -0.00363 -0.00400 1.11383 D39 3.12253 0.00007 -0.00038 -0.00307 -0.00345 3.11908 D40 1.03485 -0.00006 -0.00121 -0.00501 -0.00622 1.02863 D41 -3.10315 -0.00002 -0.00166 -0.00410 -0.00576 -3.10891 D42 -1.09846 0.00003 -0.00167 -0.00354 -0.00521 -1.10367 D43 0.87141 0.00020 0.02103 0.09520 0.11623 0.98764 D44 -2.30985 0.00032 0.02414 0.10537 0.12951 -2.18034 D45 -1.25586 0.00013 0.02194 0.09455 0.11649 -1.13936 D46 1.84607 0.00025 0.02505 0.10472 0.12977 1.97583 D47 2.99210 0.00004 0.02135 0.09407 0.11542 3.10752 D48 -0.18916 0.00017 0.02446 0.10424 0.12870 -0.06047 D49 -2.48486 -0.00001 0.03618 -0.02599 0.01018 -2.47468 D50 0.64890 0.00003 0.03125 -0.02120 0.01004 0.65895 D51 1.70040 0.00007 0.03546 -0.02571 0.00974 1.71015 D52 -1.44902 0.00010 0.03053 -0.02092 0.00961 -1.43942 D53 -0.40671 -0.00000 0.03323 -0.02380 0.00943 -0.39727 D54 2.72705 0.00003 0.02830 -0.01901 0.00929 2.73635 D55 2.15045 0.00002 0.00488 -0.00211 0.00277 2.15322 D56 -1.00126 0.00004 0.00303 -0.00119 0.00183 -0.99942 D57 -2.08512 -0.00001 0.00504 -0.00238 0.00266 -2.08246 D58 1.04636 0.00001 0.00318 -0.00146 0.00172 1.04808 D59 0.02934 -0.00001 0.00469 -0.00209 0.00261 0.03195 D60 -3.12237 0.00001 0.00284 -0.00117 0.00167 -3.12070 D61 -0.93567 0.00003 -0.01554 -0.01833 -0.03387 -0.96954 D62 2.24332 -0.00007 -0.01895 -0.02282 -0.04177 2.20155 D63 1.17226 -0.00003 -0.01714 -0.01860 -0.03573 1.13653 D64 -1.93193 -0.00013 -0.02054 -0.02309 -0.04364 -1.97557 D65 -3.03269 0.00010 -0.01678 -0.01712 -0.03389 -3.06657 D66 0.14631 -0.00000 -0.02018 -0.02161 -0.04179 0.10451 D67 -0.01891 0.00003 -0.00442 0.00452 0.00009 -0.01882 D68 3.12992 -0.00001 0.00013 0.00007 0.00020 3.13012 D69 3.07112 0.00000 -0.00941 0.00775 -0.00166 3.06947 D70 -0.06323 -0.00003 -0.00486 0.00331 -0.00155 -0.06478 D71 0.00015 0.00003 -0.00036 0.00089 0.00054 0.00069 D72 3.10702 0.00011 0.00279 0.00506 0.00786 3.11489 D73 -3.10512 -0.00006 -0.00320 -0.00832 -0.01155 -3.11667 D74 0.00175 0.00003 -0.00005 -0.00415 -0.00422 -0.00247 D75 -3.09543 -0.00000 0.00870 -0.00697 0.00173 -3.09370 D76 0.02922 -0.00005 0.00586 -0.00239 0.00347 0.03269 D77 0.03880 0.00003 0.00406 -0.00248 0.00158 0.04038 D78 -3.11973 -0.00001 0.00122 0.00210 0.00332 -3.11641 Item Value Threshold Converged? Maximum Force 0.002802 0.002500 NO RMS Force 0.000318 0.001667 YES Maximum Displacement 0.350975 0.010000 NO RMS Displacement 0.071642 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.603097 0.000000 3 N 6.763593 9.247584 0.000000 4 N 2.519752 5.961868 4.256904 0.000000 5 N 7.013302 9.179862 2.308919 4.806836 0.000000 6 N 5.812736 8.104722 4.125660 4.254866 2.384077 7 C 3.324257 1.409036 8.208071 4.719898 8.087462 8 C 2.825815 2.343771 7.203138 3.757485 7.468198 9 C 3.956854 7.313237 2.945823 1.492262 3.781722 10 C 8.139930 9.810079 4.738474 6.410621 2.432037 11 C 4.047363 5.259503 4.141663 2.514339 4.793482 12 C 6.841735 8.901770 3.536087 4.965581 1.337950 13 C 6.112414 8.635636 1.378150 3.733008 1.339280 14 C 1.750503 3.717412 6.082643 2.294278 6.411120 15 C 2.571890 4.822157 4.722302 1.400622 5.216887 16 C 4.776298 7.686955 2.449292 2.496864 2.400501 17 C 1.693271 5.976363 5.389397 1.326962 5.771674 18 C 4.679617 7.461019 3.665074 2.973436 2.704767 19 H 5.184363 0.969649 9.938324 6.660169 9.687230 20 H 7.748533 10.036642 1.014371 5.252824 2.387484 21 H 6.684328 9.522072 1.011010 4.175149 3.161241 22 H 2.946019 2.088267 8.672895 4.855213 8.534565 23 H 3.621967 2.093569 7.838138 4.658662 7.440468 24 H 3.112655 2.539428 7.863910 4.309379 8.351258 25 H 3.745362 2.548487 6.942415 4.084665 7.239738 26 H 4.189129 8.039088 3.456650 2.078708 4.373241 27 H 4.536710 7.520247 2.559056 2.084272 3.992110 28 H 8.130011 9.326711 5.424325 6.628100 3.170339 29 H 8.531329 10.464322 5.402214 6.910249 3.145558 30 H 8.921866 10.490890 4.671979 7.017551 2.517215 31 H 4.638173 5.886041 3.461891 2.808222 3.802404 32 H 4.597798 6.017716 3.907083 2.870953 5.072804 33 H 4.414838 4.563560 5.063648 3.412100 5.560990 34 H 2.471495 6.954905 5.605614 2.120136 5.969203 35 H 3.908366 6.954861 4.591105 2.736628 3.794651 6 7 8 9 10 6 N 0.000000 7 C 6.885466 0.000000 8 C 6.641182 1.536564 0.000000 9 C 3.794835 6.099700 5.112820 0.000000 10 C 2.430341 8.752763 8.539090 5.713001 0.000000 11 C 4.904041 4.414799 3.240671 2.982039 6.427547 12 C 1.348152 7.770095 7.396142 4.213642 1.500213 13 C 2.749259 7.510648 6.707599 2.551949 3.663863 14 C 5.568852 2.551781 1.500056 3.715665 7.643834 15 C 4.744029 3.714204 2.594314 2.549035 6.711204 16 C 2.408114 6.462882 5.711025 1.508384 4.206198 17 C 4.795947 4.657063 3.921771 2.466839 7.138140 18 C 1.330546 6.177449 5.751194 2.556584 3.638998 19 H 8.451766 1.954578 3.209062 8.009968 10.102586 20 H 4.583602 9.042147 8.064231 3.953585 4.671514 21 H 4.724567 8.455580 7.355491 2.769395 5.574695 22 H 7.131906 1.104255 2.177420 6.302101 9.161107 23 H 6.122679 1.101461 2.172431 5.919208 7.878120 24 H 7.607286 2.147650 1.097356 5.681853 9.554235 25 H 6.675228 2.145490 1.093626 5.254996 8.341987 26 H 4.305372 6.781135 5.817401 1.095611 6.266065 27 H 4.534705 6.431192 5.259291 1.093082 6.166344 28 H 2.712586 8.348117 8.288358 6.151300 1.095417 29 H 2.729159 9.345601 9.205376 6.195955 1.095748 30 H 3.343551 9.489850 9.175797 6.184595 1.090626 31 H 4.074980 4.992148 4.044008 2.876812 5.390632 32 H 5.568504 5.258556 3.918818 3.043877 6.988279 33 H 5.590176 3.955416 2.834191 4.054285 6.976729 34 H 4.939591 5.615227 4.969648 2.730748 7.302859 35 H 2.050871 5.603903 5.318290 2.795665 4.480128 11 12 13 14 15 11 C 0.000000 12 C 5.171518 0.000000 13 C 3.926328 2.298039 0.000000 14 C 2.579989 6.375987 5.543355 0.000000 15 C 1.497528 5.367328 4.266844 1.372272 0.000000 16 C 3.385726 2.706255 1.416329 4.421222 3.253352 17 C 3.684403 5.735878 4.767837 2.457620 2.293913 18 C 4.028991 2.272266 2.372219 4.523859 3.649602 19 H 6.049876 9.293651 9.237070 4.471484 5.583715 20 H 4.930779 3.722094 2.005506 7.008932 5.647552 21 H 4.399132 4.307215 2.065935 6.154136 4.812604 22 H 5.084028 8.147382 7.918290 2.811250 4.105902 23 H 4.294393 7.004269 7.017920 2.805182 3.702378 24 H 3.909033 8.359567 7.490803 2.140822 3.252669 25 H 2.824723 7.258564 6.540310 2.130203 2.730531 26 H 3.997608 4.782434 3.163669 4.353170 3.371804 27 H 2.706094 4.698105 2.677352 4.000090 2.719394 28 H 6.444831 2.139653 4.308589 7.548666 6.744068 29 H 7.247070 2.137896 4.292801 8.238515 7.362747 30 H 6.801917 2.144949 3.854887 8.306407 7.275729 31 H 1.094112 4.185192 3.098224 3.320134 2.153041 32 H 1.096574 5.689531 4.057559 3.255175 2.153794 33 H 1.090284 5.852203 4.845160 2.723075 2.136057 34 H 4.619304 5.909585 4.975472 3.527322 3.315389 35 H 4.231138 3.246408 3.381353 4.064182 3.478818 16 17 18 19 20 16 C 0.000000 17 C 3.406106 0.000000 18 C 1.394555 3.520460 0.000000 19 H 8.277344 6.597545 7.910831 0.000000 20 H 3.309330 6.389317 4.376125 10.710084 0.000000 21 H 2.733136 5.218222 4.059897 10.257722 1.694792 22 H 6.742819 4.483533 6.366698 2.370228 9.556757 23 H 6.025901 4.703745 5.578406 2.341485 8.620005 24 H 6.481588 4.340376 6.633086 3.452828 8.747748 25 H 5.736454 4.558292 5.883107 3.435653 7.725090 26 H 2.188572 2.529133 3.068071 8.726074 4.424513 27 H 2.153264 3.213587 3.417444 8.293585 3.552125 28 H 4.683099 7.332092 3.956522 9.540136 5.416947 29 H 4.704426 7.484757 3.983210 10.713582 5.351676 30 H 4.706979 7.862585 4.415459 10.824074 4.374743 31 H 2.782287 4.049640 3.389243 6.581179 4.169258 32 H 3.702940 4.075199 4.635103 6.872090 4.677652 33 H 4.368531 4.429620 4.846217 5.362606 5.763128 34 H 3.620974 1.081461 3.682982 7.528375 6.589310 35 H 2.162171 2.890805 1.090815 7.357269 5.378604 21 22 23 24 25 21 H 0.000000 22 H 8.843991 0.000000 23 H 8.195430 1.778415 0.000000 24 H 7.907413 2.508943 3.063661 0.000000 25 H 7.181985 3.065406 2.499006 1.755234 0.000000 26 H 3.019614 6.834088 6.668317 6.278723 6.094994 27 H 2.260708 6.754118 6.331404 5.737130 5.237287 28 H 6.303293 8.796901 7.400343 9.345736 8.056278 29 H 6.136187 9.648874 8.462452 10.214398 9.109347 30 H 5.556927 9.972254 8.638646 10.171929 8.880455 31 H 3.935247 5.668778 4.639320 4.846672 3.606792 32 H 3.995917 5.892593 5.275313 4.355805 3.491662 33 H 5.392423 4.797864 3.872630 3.509198 2.102893 34 H 5.325254 5.320089 5.634879 5.334483 5.637517 35 H 4.854810 5.633992 5.047244 6.170290 5.638007 26 27 28 29 30 26 H 0.000000 27 H 1.763286 0.000000 28 H 6.807096 6.621482 0.000000 29 H 6.596731 6.763495 1.758720 0.000000 30 H 6.753853 6.477324 1.787835 1.785583 0.000000 31 H 3.969872 2.698397 5.421899 6.253770 5.725442 32 H 3.953991 2.393190 7.129222 7.816071 7.245466 33 H 5.059845 3.782717 6.843006 7.849675 7.338363 34 H 2.357338 3.585155 7.604855 7.509839 8.046270 35 H 3.155104 3.801385 4.660288 4.700470 5.356445 31 32 33 34 35 31 H 0.000000 32 H 1.772804 0.000000 33 H 1.769379 1.763197 0.000000 34 H 4.872106 4.917823 5.441960 0.000000 35 H 3.820655 4.925931 4.985536 3.012246 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.688382 -1.014344 -1.408846 2 8 0 5.130849 2.191906 0.814398 3 7 0 -3.318048 -1.469620 1.667142 4 7 0 0.481386 -1.384659 -0.250751 5 7 0 -3.881774 0.468428 0.545854 6 7 0 -2.640329 1.305747 -1.309284 7 6 0 4.105900 1.625502 0.030788 8 6 0 3.580262 0.434676 0.847284 9 6 0 -0.925613 -1.822414 -0.015017 10 6 0 -4.581553 2.538213 -0.522370 11 6 0 0.629584 -0.259948 1.993122 12 6 0 -3.647169 1.369438 -0.415007 13 6 0 -3.048245 -0.574171 0.654880 14 6 0 2.469683 -0.326500 0.185928 15 6 0 1.218310 -0.622852 0.664855 16 6 0 -1.919450 -0.701468 -0.191055 17 6 0 1.124986 -1.663919 -1.377081 18 6 0 -1.802091 0.281424 -1.173365 19 1 0 5.471924 2.982212 0.367965 20 1 0 -4.192618 -1.277894 2.143920 21 1 0 -3.152205 -2.453813 1.505894 22 1 0 4.482302 1.276390 -0.946873 23 1 0 3.285800 2.334344 -0.164649 24 1 0 4.424208 -0.235364 1.054631 25 1 0 3.237562 0.810535 1.815429 26 1 0 -1.094793 -2.665300 -0.694196 27 1 0 -0.960794 -2.213734 1.005012 28 1 0 -4.020485 3.476026 -0.447205 29 1 0 -5.067417 2.538403 -1.504511 30 1 0 -5.340841 2.499573 0.259586 31 1 0 -0.326359 0.259590 1.877653 32 1 0 0.459951 -1.150176 2.610530 33 1 0 1.308364 0.393927 2.541232 34 1 0 0.685886 -2.240885 -2.179489 35 1 0 -0.977651 0.253261 -1.887076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6460854 0.1876530 0.1752167 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1434.0108886156 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70533170 A.U. after 12 cycles Convg = 0.5019D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001703996 RMS 0.000257377 Step number 20 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 3.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00061 0.00220 0.00239 0.00812 0.01163 Eigenvalues --- 0.01216 0.01339 0.01427 0.01498 0.01567 Eigenvalues --- 0.01674 0.01832 0.01859 0.02049 0.02093 Eigenvalues --- 0.02155 0.02250 0.02265 0.02434 0.02823 Eigenvalues --- 0.03493 0.04017 0.04755 0.05443 0.05470 Eigenvalues --- 0.05578 0.05982 0.06589 0.07284 0.07440 Eigenvalues --- 0.07525 0.07730 0.09725 0.10290 0.11115 Eigenvalues --- 0.13163 0.13383 0.13619 0.15787 0.15861 Eigenvalues --- 0.15995 0.16006 0.16018 0.16037 0.16063 Eigenvalues --- 0.16107 0.16318 0.16430 0.16932 0.21856 Eigenvalues --- 0.22386 0.22581 0.23230 0.24173 0.24808 Eigenvalues --- 0.24905 0.25060 0.25075 0.25209 0.25240 Eigenvalues --- 0.25586 0.27428 0.28472 0.29152 0.31839 Eigenvalues --- 0.32576 0.33884 0.34055 0.34299 0.34449 Eigenvalues --- 0.34514 0.34532 0.34572 0.34674 0.34707 Eigenvalues --- 0.34711 0.34728 0.34781 0.34958 0.35199 Eigenvalues --- 0.35456 0.36077 0.38670 0.40950 0.42143 Eigenvalues --- 0.42174 0.43895 0.44095 0.45769 0.50767 Eigenvalues --- 0.51307 0.51742 0.52249 0.53462 0.54283 Eigenvalues --- 0.55557 0.61210 0.63170 0.706031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.327 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.24809 -2.18795 -0.08541 0.96015 0.56712 DIIS coeff's: -0.50200 Cosine: 0.889 > 0.500 Length: 1.839 GDIIS step was calculated using 6 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.07168648 RMS(Int)= 0.00239492 Iteration 2 RMS(Cart)= 0.00363717 RMS(Int)= 0.00003162 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00003130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003130 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30797 0.00064 0.00053 0.00111 0.00166 3.30963 R2 3.19982 -0.00021 -0.00122 0.00005 -0.00118 3.19863 R3 2.66269 0.00006 0.00041 0.00008 0.00049 2.66318 R4 1.83237 -0.00001 0.00004 -0.00004 0.00000 1.83237 R5 2.60433 -0.00170 -0.00310 -0.00056 -0.00365 2.60067 R6 1.91688 0.00013 0.00023 0.00001 0.00023 1.91711 R7 1.91053 -0.00002 -0.00050 0.00028 -0.00021 1.91032 R8 2.81997 -0.00042 -0.00188 -0.00033 -0.00221 2.81776 R9 2.64679 0.00085 0.00127 0.00110 0.00238 2.64917 R10 2.50759 0.00006 0.00046 0.00025 0.00069 2.50828 R11 2.52836 -0.00062 -0.00059 -0.00036 -0.00095 2.52741 R12 2.53087 0.00043 0.00093 0.00010 0.00103 2.53190 R13 2.54764 0.00045 0.00005 0.00045 0.00049 2.54813 R14 2.51437 -0.00011 0.00049 -0.00017 0.00032 2.51469 R15 2.90369 0.00032 0.00250 0.00039 0.00288 2.90657 R16 2.08674 -0.00002 -0.00068 -0.00013 -0.00081 2.08593 R17 2.08146 -0.00004 -0.00030 0.00033 0.00003 2.08149 R18 2.83469 -0.00016 -0.00061 -0.00026 -0.00087 2.83383 R19 2.07370 -0.00008 -0.00068 -0.00034 -0.00102 2.07268 R20 2.06665 -0.00034 -0.00124 0.00047 -0.00077 2.06588 R21 2.85043 0.00041 0.00149 -0.00011 0.00138 2.85181 R22 2.07040 0.00006 0.00024 0.00003 0.00027 2.07068 R23 2.06563 -0.00004 -0.00026 0.00040 0.00015 2.06577 R24 2.83499 0.00017 0.00076 -0.00006 0.00070 2.83569 R25 2.07004 0.00000 0.00007 -0.00004 0.00003 2.07006 R26 2.07066 0.00001 0.00004 -0.00001 0.00003 2.07069 R27 2.06098 -0.00001 -0.00008 0.00001 -0.00006 2.06092 R28 2.82992 0.00010 0.00046 -0.00043 0.00003 2.82995 R29 2.06757 0.00002 0.00037 -0.00010 0.00027 2.06784 R30 2.07222 -0.00004 -0.00030 -0.00008 -0.00039 2.07184 R31 2.06034 -0.00006 -0.00040 0.00042 0.00002 2.06036 R32 2.67647 0.00009 0.00140 -0.00085 0.00056 2.67703 R33 2.59322 -0.00019 -0.00019 -0.00124 -0.00141 2.59180 R34 2.63533 0.00003 -0.00076 0.00025 -0.00050 2.63482 R35 2.04366 0.00020 0.00053 -0.00005 0.00048 2.04415 R36 2.06134 0.00029 0.00092 -0.00017 0.00075 2.06209 A1 1.58909 0.00011 0.00043 -0.00030 0.00016 1.58926 A2 1.90440 0.00002 -0.00018 -0.00007 -0.00025 1.90415 A3 1.97275 0.00004 0.00010 -0.00206 -0.00206 1.97070 A4 2.07516 0.00011 0.00315 -0.00354 -0.00048 2.07468 A5 1.98274 -0.00034 -0.00205 -0.00325 -0.00542 1.97732 A6 2.15600 0.00017 0.00038 0.00120 0.00158 2.15757 A7 2.12899 -0.00013 -0.00062 -0.00064 -0.00127 2.12772 A8 1.99781 -0.00004 0.00011 -0.00052 -0.00040 1.99741 A9 2.06415 0.00002 0.00016 -0.00001 0.00016 2.06431 A10 2.02540 -0.00024 -0.00071 -0.00020 -0.00091 2.02449 A11 1.83885 -0.00013 -0.00061 0.00033 -0.00028 1.83857 A12 1.95143 0.00007 0.00121 0.00103 0.00224 1.95367 A13 1.96231 0.00007 0.00041 -0.00017 0.00023 1.96254 A14 1.91989 0.00000 -0.00041 -0.00106 -0.00147 1.91842 A15 1.91593 -0.00001 -0.00079 0.00005 -0.00074 1.91519 A16 1.87566 -0.00001 0.00012 -0.00021 -0.00009 1.87557 A17 1.99571 -0.00037 -0.00536 -0.00023 -0.00559 1.99012 A18 1.88654 0.00016 0.00244 -0.00036 0.00209 1.88863 A19 1.88731 0.00004 0.00006 0.00093 0.00099 1.88830 A20 1.92076 0.00015 0.00342 -0.00016 0.00327 1.92403 A21 1.90996 0.00011 0.00017 0.00017 0.00033 1.91029 A22 1.85832 -0.00007 -0.00046 -0.00035 -0.00082 1.85750 A23 1.96578 -0.00002 -0.00006 0.00080 0.00074 1.96651 A24 1.84767 -0.00018 -0.00001 -0.00024 -0.00025 1.84742 A25 1.85749 0.00013 0.00109 0.00041 0.00150 1.85898 A26 1.97973 0.00031 0.00155 0.00022 0.00176 1.98150 A27 1.93237 -0.00024 -0.00189 -0.00117 -0.00306 1.92931 A28 1.87349 -0.00000 -0.00063 -0.00000 -0.00063 1.87286 A29 1.92097 0.00006 0.00001 0.00031 0.00031 1.92128 A30 1.91819 -0.00004 -0.00027 0.00001 -0.00026 1.91793 A31 1.93339 -0.00006 0.00008 -0.00045 -0.00036 1.93303 A32 1.86342 -0.00002 -0.00032 0.00014 -0.00018 1.86324 A33 1.91529 0.00002 0.00009 0.00003 0.00012 1.91541 A34 1.91129 0.00005 0.00041 -0.00002 0.00039 1.91167 A35 1.94438 -0.00019 -0.00229 -0.00026 -0.00255 1.94183 A36 1.94279 -0.00001 0.00122 0.00013 0.00134 1.94414 A37 1.92462 0.00014 0.00114 -0.00110 0.00004 1.92465 A38 1.88573 0.00012 0.00001 0.00079 0.00080 1.88653 A39 1.88833 -0.00006 -0.00079 0.00003 -0.00076 1.88757 A40 1.87563 0.00002 0.00074 0.00047 0.00122 1.87685 A41 2.18404 0.00021 0.00066 0.00016 0.00082 2.18485 A42 2.05650 -0.00010 -0.00033 -0.00015 -0.00047 2.05603 A43 2.04259 -0.00011 -0.00033 -0.00000 -0.00033 2.04226 A44 2.03059 -0.00055 -0.00149 0.00014 -0.00136 2.02923 A45 2.13688 0.00069 0.00217 -0.00007 0.00208 2.13897 A46 2.11457 -0.00014 -0.00065 -0.00021 -0.00085 2.11372 A47 2.10431 -0.00107 -0.00738 0.00020 -0.00730 2.09701 A48 1.92519 -0.00008 0.00000 0.00018 0.00014 1.92534 A49 2.25344 0.00114 0.00779 -0.00031 0.00736 2.26080 A50 2.09994 -0.00057 -0.00321 0.00177 -0.00148 2.09845 A51 1.94884 -0.00005 -0.00046 0.00027 -0.00018 1.94866 A52 2.23409 0.00063 0.00394 -0.00209 0.00181 2.23590 A53 2.12023 0.00032 -0.00170 -0.00018 -0.00192 2.11830 A54 2.15380 -0.00032 0.00190 -0.00029 0.00157 2.15537 A55 2.00914 -0.00001 -0.00009 0.00044 0.00034 2.00948 A56 1.96384 0.00006 -0.00008 0.00036 0.00027 1.96411 A57 2.17199 0.00010 0.00142 -0.00015 0.00127 2.17327 A58 2.14734 -0.00016 -0.00135 -0.00020 -0.00154 2.14580 A59 2.16703 0.00016 0.00080 -0.00030 0.00050 2.16754 A60 2.01439 -0.00001 -0.00090 0.00057 -0.00034 2.01405 A61 2.10167 -0.00014 0.00009 -0.00036 -0.00028 2.10138 D1 3.11876 0.00006 0.00876 0.00374 0.01227 3.13103 D2 -0.00099 -0.00005 -0.00199 0.00051 -0.00146 -0.00245 D3 0.00107 0.00005 0.00159 -0.00086 0.00070 0.00177 D4 3.13901 0.00000 0.00254 0.00077 0.00332 -3.14086 D5 -3.08985 0.00001 -0.00552 -0.00053 -0.00606 -3.09591 D6 1.10819 0.00005 -0.00532 -0.00001 -0.00533 1.10286 D7 -1.00357 -0.00004 -0.00664 -0.00036 -0.00700 -1.01057 D8 0.11700 0.00035 0.00540 0.00695 0.01232 0.12931 D9 -3.07550 0.00029 0.00565 0.00390 0.00950 -3.06600 D10 2.50845 -0.00005 0.00553 -0.00540 0.00018 2.50862 D11 -0.68405 -0.00011 0.00578 -0.00845 -0.00264 -0.68669 D12 1.31618 -0.00038 -0.00248 -0.00990 -0.01239 1.30380 D13 -2.79416 -0.00013 -0.00059 -0.00929 -0.00988 -2.80404 D14 -0.80435 -0.00016 -0.00082 -0.00922 -0.01004 -0.81439 D15 -1.79373 -0.00033 0.00295 -0.01182 -0.00886 -1.80259 D16 0.37911 -0.00008 0.00485 -0.01121 -0.00636 0.37276 D17 2.36892 -0.00011 0.00461 -0.01113 -0.00652 2.36240 D18 0.05463 -0.00005 -0.00442 -0.00040 -0.00481 0.04981 D19 -3.11197 0.00004 0.00431 -0.00238 0.00192 -3.11005 D20 -3.11648 -0.00010 -0.00950 0.00138 -0.00812 -3.12461 D21 0.00010 -0.00001 -0.00077 -0.00060 -0.00139 -0.00129 D22 3.11170 -0.00007 -0.00576 0.00279 -0.00295 3.10875 D23 -0.02630 -0.00003 -0.00671 0.00118 -0.00553 -0.03183 D24 -0.00088 -0.00003 -0.00080 0.00100 0.00024 -0.00064 D25 -3.13889 0.00001 -0.00175 -0.00060 -0.00234 -3.14122 D26 0.01911 -0.00001 -0.00133 -0.00010 -0.00143 0.01768 D27 -3.13452 -0.00001 -0.00170 0.00146 -0.00024 -3.13476 D28 3.12930 0.00000 -0.00087 -0.00194 -0.00282 3.12648 D29 0.03791 0.00003 -0.00120 0.00106 -0.00014 0.03777 D30 -0.04310 0.00001 0.00218 0.00083 0.00302 -0.04009 D31 3.11044 0.00001 0.00255 -0.00072 0.00183 3.11227 D32 0.01031 -0.00004 -0.00055 -0.00263 -0.00318 0.00713 D33 -3.11677 0.00011 -0.00032 0.00471 0.00437 -3.11240 D34 -3.13777 -0.00006 -0.00921 -0.00219 -0.01139 3.13402 D35 -0.99213 0.00000 -0.00659 -0.00283 -0.00942 -1.00155 D36 1.01312 0.00002 -0.00585 -0.00295 -0.00880 1.00431 D37 -1.03181 -0.00004 -0.00834 -0.00134 -0.00968 -1.04149 D38 1.11383 0.00002 -0.00572 -0.00198 -0.00770 1.10613 D39 3.11908 0.00004 -0.00499 -0.00210 -0.00709 3.11199 D40 1.02863 -0.00006 -0.00891 -0.00220 -0.01111 1.01752 D41 -3.10891 0.00000 -0.00629 -0.00284 -0.00914 -3.11804 D42 -1.10367 0.00002 -0.00555 -0.00296 -0.00852 -1.11218 D43 0.98764 0.00014 0.09683 0.02831 0.12515 1.11279 D44 -2.18034 0.00024 0.10948 0.03222 0.14169 -2.03866 D45 -1.13936 0.00007 0.09483 0.02908 0.12392 -1.01544 D46 1.97583 0.00018 0.10748 0.03299 0.14046 2.11629 D47 3.10752 0.00001 0.09332 0.02949 0.12283 -3.05284 D48 -0.06047 0.00012 0.10597 0.03341 0.13937 0.07890 D49 -2.47468 0.00002 -0.02017 -0.00112 -0.02129 -2.49596 D50 0.65895 0.00000 -0.01676 -0.00567 -0.02243 0.63651 D51 1.71015 0.00005 -0.02125 -0.00156 -0.02281 1.68734 D52 -1.43942 0.00003 -0.01784 -0.00612 -0.02396 -1.46338 D53 -0.39727 0.00001 -0.02013 -0.00086 -0.02099 -0.41827 D54 2.73635 -0.00001 -0.01673 -0.00542 -0.02214 2.71421 D55 2.15322 0.00001 -0.00085 -0.00022 -0.00107 2.15215 D56 -0.99942 0.00002 -0.00119 0.00122 0.00003 -0.99939 D57 -2.08246 0.00000 -0.00141 0.00014 -0.00127 -2.08373 D58 1.04808 0.00001 -0.00174 0.00158 -0.00016 1.04792 D59 0.03195 -0.00001 -0.00103 -0.00017 -0.00119 0.03075 D60 -3.12070 0.00000 -0.00136 0.00127 -0.00009 -3.12079 D61 -0.96954 0.00003 -0.01309 -0.00917 -0.02224 -0.99178 D62 2.20155 -0.00007 -0.02325 -0.00689 -0.03015 2.17140 D63 1.13653 0.00003 -0.01380 -0.00826 -0.02205 1.11448 D64 -1.97557 -0.00006 -0.02396 -0.00598 -0.02996 -2.00553 D65 -3.06657 0.00014 -0.01135 -0.00831 -0.01964 -3.08622 D66 0.10451 0.00005 -0.02151 -0.00603 -0.02755 0.07696 D67 -0.01882 0.00000 0.00554 -0.00363 0.00189 -0.01693 D68 3.13012 0.00002 0.00235 0.00058 0.00294 3.13306 D69 3.06947 -0.00007 0.00578 -0.00681 -0.00107 3.06840 D70 -0.06478 -0.00005 0.00258 -0.00261 -0.00002 -0.06480 D71 0.00069 0.00004 0.00190 -0.00006 0.00184 0.00253 D72 3.11489 0.00012 0.01127 -0.00216 0.00917 3.12405 D73 -3.11667 -0.00004 -0.00950 -0.00366 -0.01331 -3.12998 D74 -0.00247 0.00004 -0.00013 -0.00575 -0.00598 -0.00845 D75 -3.09370 0.00007 -0.00485 0.00778 0.00290 -3.09081 D76 0.03269 -0.00009 -0.00510 0.00011 -0.00501 0.02768 D77 0.04038 0.00006 -0.00168 0.00348 0.00180 0.04219 D78 -3.11641 -0.00010 -0.00193 -0.00419 -0.00611 -3.12252 Item Value Threshold Converged? Maximum Force 0.001704 0.002500 YES RMS Force 0.000257 0.001667 YES Maximum Displacement 0.343608 0.010000 NO RMS Displacement 0.071605 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.636132 0.000000 3 N 6.773585 9.210163 0.000000 4 N 2.519713 5.941183 4.265542 0.000000 5 N 7.021919 9.089161 2.306753 4.811944 0.000000 6 N 5.811712 7.968318 4.124615 4.252212 2.384363 7 C 3.379141 1.409293 8.142170 4.687685 7.972652 8 C 2.820352 2.344965 7.237970 3.759437 7.477209 9 C 3.955104 7.276926 2.945614 1.491094 3.781832 10 C 8.147564 9.671465 4.735795 6.413109 2.431594 11 C 4.048207 5.199696 4.175225 2.514363 4.789452 12 C 6.847083 8.780393 3.533591 4.967173 1.337445 13 C 6.119306 8.568964 1.376217 3.738220 1.339825 14 C 1.751381 3.715377 6.105039 2.294570 6.419371 15 C 2.572201 4.790330 4.746272 1.401879 5.223169 16 C 4.776933 7.613994 2.449263 2.497113 2.400654 17 C 1.692644 5.980636 5.391326 1.327327 5.778852 18 C 4.675681 7.349267 3.664190 2.968736 2.704621 19 H 5.236186 0.969649 9.855792 6.626799 9.540547 20 H 7.761004 10.001431 1.014493 5.262883 2.383087 21 H 6.688840 9.500086 1.010898 4.181946 3.159183 22 H 3.010898 2.089704 8.595654 4.822589 8.381369 23 H 3.711195 2.093967 7.693115 4.595897 7.261398 24 H 3.052776 2.546652 7.963960 4.335026 8.400740 25 H 3.740562 2.546248 7.000144 4.090915 7.304224 26 H 4.186003 8.017839 3.441796 2.077617 4.368925 27 H 4.536869 7.492886 2.563622 2.084443 3.990285 28 H 8.145232 9.175993 5.421073 6.633067 3.169779 29 H 8.528985 10.313212 5.400524 6.908174 3.145418 30 H 8.932650 10.365754 4.668535 7.022000 2.516376 31 H 4.630773 5.780131 3.526283 2.813543 3.808363 32 H 4.605722 5.993486 3.906934 2.862962 5.035921 33 H 4.416173 4.496826 5.105324 3.413122 5.570455 34 H 2.471900 6.964960 5.596429 2.119810 5.975775 35 H 3.892865 6.827906 4.590892 2.723723 3.794871 6 7 8 9 10 6 N 0.000000 7 C 6.733813 0.000000 8 C 6.607302 1.538090 0.000000 9 C 3.796367 6.046508 5.115823 0.000000 10 C 2.430634 8.598043 8.525173 5.713672 0.000000 11 C 4.859810 4.326620 3.250363 2.982623 6.398473 12 C 1.348410 7.629525 7.384063 4.213944 1.500585 13 C 2.750261 7.419082 6.722381 2.551470 3.664202 14 C 5.549970 2.548076 1.499597 3.715212 7.640039 15 C 4.723122 3.664137 2.597741 2.550172 6.703960 16 C 2.408347 6.369473 5.706771 1.509113 4.206206 17 C 4.805782 4.663553 3.919785 2.465250 7.149528 18 C 1.330715 6.049185 5.719586 2.558081 3.639146 19 H 8.264010 1.954639 3.210441 7.950817 9.896303 20 H 4.580139 8.975543 8.108103 3.952893 4.666103 21 H 4.724768 8.405939 7.391028 2.769914 5.572500 22 H 6.921633 1.103824 2.177363 6.247015 8.942871 23 H 5.939837 1.101478 2.173241 5.817692 7.678492 24 H 7.580741 2.150143 1.096815 5.724439 9.558887 25 H 6.712110 2.147261 1.093219 5.265328 8.407392 26 H 4.315948 6.747583 5.820392 1.095754 6.269122 27 H 4.530546 6.383946 5.271428 1.093159 6.162121 28 H 2.713043 8.184863 8.271787 6.152454 1.095431 29 H 2.729064 9.181632 9.178178 6.196652 1.095764 30 H 3.343693 9.345390 9.175691 6.184459 1.090593 31 H 4.018962 4.855159 4.035278 2.893295 5.355326 32 H 5.507856 5.205743 3.948484 3.025877 6.932931 33 H 5.555132 3.861576 2.844710 4.056232 6.960276 34 H 4.964558 5.629823 4.967603 2.727583 7.322368 35 H 2.051123 5.465483 5.259450 2.797500 4.480617 11 12 13 14 15 11 C 0.000000 12 C 5.144798 0.000000 13 C 3.933031 2.298185 0.000000 14 C 2.580471 6.371754 5.553983 0.000000 15 C 1.497544 5.360218 4.277377 1.371524 0.000000 16 C 3.372425 2.705885 1.416623 4.418305 3.249750 17 C 3.684896 5.745185 4.771887 2.458011 2.294988 18 C 3.987971 2.271984 2.372501 4.503620 3.627233 19 H 5.955824 9.113926 9.124077 4.468374 5.534961 20 H 4.972379 3.717158 2.002572 7.037232 5.676590 21 H 4.440423 4.305341 2.063817 6.175187 4.837733 22 H 5.005703 7.953982 7.801911 2.809198 4.059444 23 H 4.120849 6.814857 6.860328 2.794932 3.607000 24 H 3.999914 8.370317 7.552256 2.142371 3.298681 25 H 2.841150 7.315421 6.594282 2.129736 2.738049 26 H 4.001136 4.784981 3.155774 4.352970 3.373911 27 H 2.716687 4.694032 2.676857 4.003827 2.725404 28 H 6.406318 2.140215 4.309028 7.546013 6.735071 29 H 7.214008 2.138046 4.293247 8.224799 7.348789 30 H 6.784813 2.144991 3.854640 8.310920 7.276248 31 H 1.094254 4.154653 3.124148 3.310603 2.151356 32 H 1.096369 5.636869 4.030922 3.265494 2.154607 33 H 1.090295 5.837940 4.862373 2.723560 2.136105 34 H 4.619197 5.925958 4.975611 3.528181 3.316370 35 H 4.173099 3.246511 3.381941 4.022510 3.437519 16 17 18 19 20 16 C 0.000000 17 C 3.409809 0.000000 18 C 1.394289 3.528232 0.000000 19 H 8.167819 6.604317 7.759834 0.000000 20 H 3.307953 6.391252 4.373226 10.623885 0.000000 21 H 2.733761 5.214092 4.060160 10.197164 1.691790 22 H 6.625136 4.490442 6.193561 2.369965 9.474182 23 H 5.882369 4.713531 5.419769 2.344083 8.469463 24 H 6.510014 4.325956 6.611991 3.458026 8.860526 25 H 5.768432 4.559144 5.907626 3.436105 7.798023 26 H 2.190552 2.525519 3.080197 8.688810 4.406726 27 H 2.151771 3.211755 3.413671 8.241267 3.557807 28 H 4.683563 7.350721 3.957508 9.317702 5.412240 29 H 4.704088 7.490174 3.982652 10.495837 5.345898 30 H 4.706599 7.873267 4.415257 10.628557 4.368742 31 H 2.777965 4.050257 3.340505 6.427395 4.240480 32 H 3.665942 4.073297 4.580357 6.815419 4.685575 33 H 4.363710 4.430868 4.813902 5.260977 5.816829 34 H 3.627587 1.081717 3.706058 7.544387 6.577652 35 H 2.162087 2.897572 1.091211 7.200058 5.376533 21 22 23 24 25 21 H 0.000000 22 H 8.791517 0.000000 23 H 8.068830 1.778025 0.000000 24 H 8.010527 2.507390 3.065152 0.000000 25 H 7.227533 3.065505 2.503683 1.753936 0.000000 26 H 3.001318 6.803804 6.596094 6.312874 6.097532 27 H 2.273257 6.718413 6.217903 5.811855 5.240253 28 H 6.300821 8.564707 7.196578 9.341659 8.125550 29 H 6.135044 9.414883 8.265351 10.197066 9.163854 30 H 5.553410 9.769164 8.438956 10.201048 8.956491 31 H 4.006605 5.525290 4.409453 4.909974 3.634869 32 H 4.012264 5.864425 5.126494 4.490393 3.494780 33 H 5.437923 4.717544 3.691978 3.604896 2.125063 34 H 5.306583 5.335869 5.659255 5.312969 5.638238 35 H 4.856610 5.445656 4.901362 6.105410 5.635611 26 27 28 29 30 26 H 0.000000 27 H 1.763055 0.000000 28 H 6.812930 6.614212 0.000000 29 H 6.601501 6.761733 1.758623 0.000000 30 H 6.752294 6.473238 1.787895 1.785812 0.000000 31 H 3.987192 2.733958 5.370627 6.214248 5.707901 32 H 3.943942 2.381335 7.065118 7.761319 7.197549 33 H 5.062876 3.790073 6.816493 7.827103 7.336032 34 H 2.349752 3.579066 7.634403 7.525708 8.060640 35 H 3.175987 3.796666 4.660718 4.701116 5.356610 31 32 33 34 35 31 H 0.000000 32 H 1.773268 0.000000 33 H 1.769015 1.763826 0.000000 34 H 4.874681 4.912034 5.442991 0.000000 35 H 3.752222 4.864810 4.931596 3.048260 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.703223 -1.090289 -1.380898 2 8 0 5.029767 2.293096 0.771688 3 7 0 -3.336309 -1.453780 1.664325 4 7 0 0.491800 -1.411953 -0.216813 5 7 0 -3.872403 0.476223 0.520295 6 7 0 -2.594959 1.297448 -1.317889 7 6 0 3.990711 1.698007 0.028492 8 6 0 3.598876 0.435809 0.815285 9 6 0 -0.918118 -1.832382 0.025529 10 6 0 -4.544716 2.542233 -0.571607 11 6 0 0.635709 -0.207901 1.985816 12 6 0 -3.617243 1.369782 -0.441582 13 6 0 -3.045753 -0.570176 0.650030 14 6 0 2.484953 -0.351073 0.191761 15 6 0 1.231205 -0.623938 0.676260 16 6 0 -1.903527 -0.707422 -0.176592 17 6 0 1.137024 -1.730362 -1.332204 18 6 0 -1.765265 0.268723 -1.162527 19 1 0 5.292190 3.122113 0.342637 20 1 0 -4.222796 -1.257793 2.117015 21 1 0 -3.173736 -2.440116 1.513907 22 1 0 4.317740 1.420683 -0.988647 23 1 0 3.115463 2.358774 -0.074377 24 1 0 4.492031 -0.191482 0.923826 25 1 0 3.309550 0.739110 1.824952 26 1 0 -1.092147 -2.690146 -0.633738 27 1 0 -0.960472 -2.199168 1.054446 28 1 0 -3.981269 3.478221 -0.491466 29 1 0 -5.012850 2.539158 -1.562333 30 1 0 -5.317761 2.510574 0.197024 31 1 0 -0.302814 0.335544 1.840096 32 1 0 0.431494 -1.074535 2.625556 33 1 0 1.324909 0.442923 2.524495 34 1 0 0.696381 -2.332731 -2.115208 35 1 0 -0.925652 0.235363 -1.858716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6347146 0.1907767 0.1762835 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1435.1323650573 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70546684 A.U. after 12 cycles Convg = 0.6211D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000369094 RMS 0.000091191 Step number 21 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.17D+00 RLast= 3.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00226 0.00239 0.00809 0.01003 Eigenvalues --- 0.01176 0.01242 0.01427 0.01478 0.01564 Eigenvalues --- 0.01673 0.01815 0.01860 0.02048 0.02098 Eigenvalues --- 0.02207 0.02219 0.02271 0.02383 0.02844 Eigenvalues --- 0.03488 0.04031 0.04768 0.05455 0.05475 Eigenvalues --- 0.05584 0.05996 0.06594 0.07286 0.07431 Eigenvalues --- 0.07526 0.07731 0.09682 0.10292 0.11098 Eigenvalues --- 0.13120 0.13364 0.13553 0.15777 0.15884 Eigenvalues --- 0.15996 0.16006 0.16011 0.16028 0.16083 Eigenvalues --- 0.16090 0.16315 0.16423 0.16857 0.21825 Eigenvalues --- 0.22314 0.22580 0.23068 0.23860 0.24184 Eigenvalues --- 0.24889 0.24988 0.25074 0.25123 0.25420 Eigenvalues --- 0.25722 0.27314 0.28472 0.29626 0.31203 Eigenvalues --- 0.32439 0.33792 0.33992 0.34294 0.34449 Eigenvalues --- 0.34507 0.34535 0.34574 0.34674 0.34706 Eigenvalues --- 0.34711 0.34729 0.34783 0.34965 0.35194 Eigenvalues --- 0.35579 0.36157 0.38643 0.40978 0.42152 Eigenvalues --- 0.42333 0.43806 0.44095 0.45869 0.50510 Eigenvalues --- 0.51218 0.51435 0.52080 0.53111 0.53558 Eigenvalues --- 0.55553 0.61211 0.62480 0.728621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.430 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.50440 -0.33942 -0.16499 Cosine: 0.939 > 0.500 Length: 1.532 GDIIS step was calculated using 3 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.08202514 RMS(Int)= 0.00343039 Iteration 2 RMS(Cart)= 0.00504954 RMS(Int)= 0.00002890 Iteration 3 RMS(Cart)= 0.00001644 RMS(Int)= 0.00002740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002740 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30963 0.00037 0.00058 0.00134 0.00193 3.31156 R2 3.19863 -0.00001 -0.00058 -0.00010 -0.00070 3.19794 R3 2.66318 -0.00009 0.00022 -0.00018 0.00005 2.66322 R4 1.83237 0.00000 0.00001 0.00003 0.00003 1.83240 R5 2.60067 -0.00010 -0.00162 -0.00256 -0.00417 2.59650 R6 1.91711 0.00019 0.00004 -0.00023 -0.00020 1.91692 R7 1.91032 0.00029 -0.00023 -0.00017 -0.00040 1.90992 R8 2.81776 -0.00018 -0.00087 -0.00163 -0.00250 2.81526 R9 2.64917 0.00037 0.00106 0.00084 0.00191 2.65108 R10 2.50828 -0.00001 0.00033 0.00018 0.00050 2.50879 R11 2.52741 -0.00025 -0.00016 -0.00072 -0.00089 2.52652 R12 2.53190 0.00028 0.00031 0.00090 0.00121 2.53311 R13 2.54813 0.00026 -0.00005 0.00050 0.00045 2.54857 R14 2.51469 -0.00014 0.00032 -0.00016 0.00017 2.51485 R15 2.90657 0.00006 0.00179 0.00092 0.00271 2.90928 R16 2.08593 -0.00001 -0.00051 -0.00040 -0.00091 2.08501 R17 2.08149 -0.00003 0.00002 -0.00002 -0.00000 2.08149 R18 2.83383 -0.00001 -0.00059 -0.00022 -0.00081 2.83301 R19 2.07268 -0.00011 -0.00062 -0.00082 -0.00143 2.07125 R20 2.06588 0.00009 -0.00047 0.00051 0.00004 2.06592 R21 2.85181 0.00004 0.00045 0.00010 0.00054 2.85235 R22 2.07068 -0.00000 0.00014 0.00016 0.00030 2.07097 R23 2.06577 0.00010 -0.00002 0.00074 0.00072 2.06649 R24 2.83569 0.00004 0.00028 0.00009 0.00037 2.83607 R25 2.07006 -0.00001 0.00001 -0.00002 -0.00001 2.07005 R26 2.07069 0.00000 0.00001 -0.00003 -0.00002 2.07067 R27 2.06092 -0.00000 -0.00004 -0.00001 -0.00004 2.06088 R28 2.82995 0.00001 -0.00003 -0.00010 -0.00013 2.82982 R29 2.06784 -0.00001 0.00021 0.00014 0.00035 2.06819 R30 2.07184 -0.00003 -0.00024 -0.00020 -0.00045 2.07139 R31 2.06036 0.00003 -0.00006 0.00012 0.00006 2.06042 R32 2.67703 -0.00020 0.00046 -0.00013 0.00033 2.67736 R33 2.59180 -0.00011 -0.00062 -0.00046 -0.00107 2.59074 R34 2.63482 0.00015 -0.00038 0.00018 -0.00020 2.63462 R35 2.04415 0.00004 0.00017 -0.00005 0.00012 2.04427 R36 2.06209 0.00003 0.00027 -0.00021 0.00006 2.06215 A1 1.58926 0.00000 0.00010 -0.00018 -0.00006 1.58920 A2 1.90415 0.00001 -0.00022 -0.00018 -0.00040 1.90375 A3 1.97070 0.00016 -0.00277 0.00793 0.00503 1.97573 A4 2.07468 -0.00003 -0.00113 0.00767 0.00642 2.08111 A5 1.97732 -0.00005 -0.00397 0.00767 0.00353 1.98085 A6 2.15757 0.00002 0.00061 0.00014 0.00075 2.15832 A7 2.12772 0.00003 -0.00056 0.00016 -0.00041 2.12732 A8 1.99741 -0.00005 -0.00010 -0.00031 -0.00042 1.99699 A9 2.06431 0.00004 -0.00002 0.00029 0.00026 2.06457 A10 2.02449 -0.00009 -0.00018 -0.00041 -0.00059 2.02391 A11 1.83857 -0.00001 -0.00001 0.00014 0.00014 1.83870 A12 1.95367 0.00001 0.00146 0.00102 0.00249 1.95616 A13 1.96254 0.00005 0.00013 0.00047 0.00060 1.96314 A14 1.91842 -0.00001 -0.00103 -0.00099 -0.00201 1.91641 A15 1.91519 -0.00007 -0.00061 -0.00111 -0.00173 1.91347 A16 1.87557 0.00003 -0.00002 0.00036 0.00033 1.87590 A17 1.99012 -0.00011 -0.00368 -0.00249 -0.00617 1.98395 A18 1.88863 0.00010 0.00126 0.00119 0.00246 1.89108 A19 1.88830 -0.00007 0.00075 -0.00043 0.00032 1.88862 A20 1.92403 -0.00000 0.00204 0.00080 0.00285 1.92687 A21 1.91029 0.00011 0.00034 0.00134 0.00167 1.91196 A22 1.85750 -0.00001 -0.00054 -0.00030 -0.00085 1.85665 A23 1.96651 -0.00014 0.00025 -0.00070 -0.00045 1.96606 A24 1.84742 -0.00000 -0.00014 0.00014 -0.00001 1.84742 A25 1.85898 0.00006 0.00091 0.00058 0.00148 1.86047 A26 1.98150 0.00006 0.00114 -0.00033 0.00081 1.98231 A27 1.92931 0.00004 -0.00188 0.00089 -0.00100 1.92831 A28 1.87286 -0.00002 -0.00022 -0.00055 -0.00076 1.87209 A29 1.92128 0.00002 0.00009 0.00001 0.00010 1.92138 A30 1.91793 -0.00001 -0.00013 -0.00002 -0.00015 1.91778 A31 1.93303 -0.00001 -0.00009 -0.00008 -0.00017 1.93285 A32 1.86324 -0.00000 -0.00007 0.00011 0.00003 1.86327 A33 1.91541 0.00001 0.00007 -0.00009 -0.00001 1.91540 A34 1.91167 0.00001 0.00014 0.00008 0.00022 1.91189 A35 1.94183 0.00002 -0.00147 -0.00022 -0.00169 1.94014 A36 1.94414 -0.00003 0.00088 0.00008 0.00096 1.94509 A37 1.92465 -0.00004 0.00015 -0.00056 -0.00041 1.92424 A38 1.88653 0.00002 0.00015 0.00034 0.00049 1.88703 A39 1.88757 -0.00001 -0.00036 -0.00029 -0.00065 1.88691 A40 1.87685 0.00004 0.00069 0.00069 0.00137 1.87822 A41 2.18485 0.00004 0.00027 0.00024 0.00051 2.18537 A42 2.05603 0.00005 -0.00021 0.00025 0.00003 2.05606 A43 2.04226 -0.00009 -0.00006 -0.00050 -0.00055 2.04170 A44 2.02923 -0.00005 -0.00030 -0.00052 -0.00082 2.02841 A45 2.13897 0.00014 0.00047 0.00128 0.00175 2.14071 A46 2.11372 -0.00009 -0.00025 -0.00057 -0.00083 2.11289 A47 2.09701 -0.00002 -0.00439 -0.00084 -0.00533 2.09168 A48 1.92534 -0.00004 0.00015 -0.00009 0.00002 1.92536 A49 2.26080 0.00006 0.00441 0.00100 0.00530 2.26610 A50 2.09845 0.00007 -0.00093 0.00058 -0.00038 2.09807 A51 1.94866 0.00002 -0.00020 0.00020 0.00002 1.94868 A52 2.23590 -0.00009 0.00124 -0.00077 0.00044 2.23634 A53 2.11830 0.00029 -0.00165 0.00023 -0.00142 2.11688 A54 2.15537 -0.00035 0.00153 -0.00053 0.00100 2.15637 A55 2.00948 0.00006 0.00011 0.00031 0.00043 2.00990 A56 1.96411 0.00006 0.00005 0.00038 0.00042 1.96454 A57 2.17327 -0.00001 0.00064 0.00010 0.00074 2.17401 A58 2.14580 -0.00006 -0.00068 -0.00048 -0.00116 2.14464 A59 2.16754 0.00004 0.00008 0.00027 0.00034 2.16788 A60 2.01405 0.00007 -0.00034 0.00059 0.00024 2.01429 A61 2.10138 -0.00011 0.00020 -0.00066 -0.00047 2.10091 D1 3.13103 0.00004 0.00800 0.00786 0.01571 -3.13644 D2 -0.00245 -0.00000 -0.00075 -0.00035 -0.00109 -0.00355 D3 0.00177 0.00001 0.00028 0.00012 0.00039 0.00216 D4 -3.14086 -0.00003 0.00226 -0.00137 0.00089 -3.13997 D5 -3.09591 0.00001 -0.00476 -0.00594 -0.01070 -3.10661 D6 1.10286 0.00002 -0.00431 -0.00539 -0.00970 1.09315 D7 -1.01057 -0.00006 -0.00544 -0.00694 -0.01238 -1.02295 D8 0.12931 0.00001 0.00329 -0.00348 -0.00024 0.12907 D9 -3.06600 0.00003 0.00159 0.00028 0.00182 -3.06418 D10 2.50862 0.00009 -0.00833 0.02813 0.01985 2.52848 D11 -0.68669 0.00011 -0.01003 0.03189 0.02191 -0.66477 D12 1.30380 -0.00009 -0.00341 -0.00697 -0.01039 1.29341 D13 -2.80404 -0.00010 -0.00193 -0.00773 -0.00967 -2.81371 D14 -0.81439 -0.00010 -0.00184 -0.00804 -0.00988 -0.82427 D15 -1.80259 -0.00010 -0.00136 -0.00631 -0.00767 -1.81026 D16 0.37276 -0.00011 0.00012 -0.00707 -0.00694 0.36581 D17 2.36240 -0.00011 0.00021 -0.00737 -0.00716 2.35525 D18 0.04981 0.00001 -0.00344 -0.00035 -0.00379 0.04603 D19 -3.11005 0.00000 0.00108 0.00020 0.00127 -3.10878 D20 -3.12461 0.00001 -0.00536 -0.00096 -0.00633 -3.13093 D21 -0.00129 0.00001 -0.00085 -0.00041 -0.00127 -0.00255 D22 3.10875 -0.00001 -0.00161 -0.00046 -0.00206 3.10669 D23 -0.03183 0.00003 -0.00355 0.00100 -0.00255 -0.03438 D24 -0.00064 -0.00001 0.00026 0.00014 0.00041 -0.00023 D25 -3.14122 0.00003 -0.00168 0.00160 -0.00008 -3.14130 D26 0.01768 -0.00003 -0.00024 -0.00194 -0.00219 0.01549 D27 -3.13476 -0.00004 0.00019 -0.00290 -0.00271 -3.13746 D28 3.12648 0.00006 -0.00181 0.00469 0.00288 3.12935 D29 0.03777 0.00003 -0.00016 0.00093 0.00077 0.03853 D30 -0.04009 -0.00003 0.00105 -0.00091 0.00014 -0.03995 D31 3.11227 -0.00002 0.00062 0.00003 0.00065 3.11293 D32 0.00713 0.00008 -0.00153 0.00497 0.00344 0.01057 D33 -3.11240 -0.00006 0.00200 -0.00513 -0.00313 -3.11553 D34 3.13402 0.00002 -0.00681 0.00332 -0.00349 3.13053 D35 -1.00155 0.00002 -0.00574 0.00354 -0.00220 -1.00375 D36 1.00431 0.00001 -0.00533 0.00357 -0.00176 1.00255 D37 -1.04149 0.00002 -0.00562 0.00409 -0.00152 -1.04301 D38 1.10613 0.00001 -0.00455 0.00431 -0.00024 1.10589 D39 3.11199 0.00001 -0.00414 0.00435 0.00020 3.11220 D40 1.01752 0.00000 -0.00663 0.00327 -0.00335 1.01417 D41 -3.11804 -0.00000 -0.00556 0.00349 -0.00207 -3.12011 D42 -1.11218 -0.00001 -0.00516 0.00353 -0.00163 -1.11381 D43 1.11279 0.00013 0.08230 0.06290 0.14521 1.25800 D44 -2.03866 0.00018 0.09283 0.07287 0.16569 -1.87297 D45 -1.01544 0.00008 0.08173 0.06252 0.14426 -0.87118 D46 2.11629 0.00013 0.09226 0.07249 0.16474 2.28103 D47 -3.05284 0.00004 0.08100 0.06163 0.14263 -2.91020 D48 0.07890 0.00009 0.09153 0.07160 0.16312 0.24202 D49 -2.49596 0.00001 -0.00906 -0.02041 -0.02947 -2.52543 D50 0.63651 0.00002 -0.00966 -0.01903 -0.02869 0.60782 D51 1.68734 0.00007 -0.00990 -0.01982 -0.02972 1.65762 D52 -1.46338 0.00008 -0.01050 -0.01844 -0.02894 -1.49232 D53 -0.41827 0.00002 -0.00903 -0.01953 -0.02856 -0.44683 D54 2.71421 0.00003 -0.00963 -0.01815 -0.02779 2.68642 D55 2.15215 0.00002 -0.00008 -0.00103 -0.00111 2.15104 D56 -0.99939 0.00001 0.00032 -0.00190 -0.00158 -1.00097 D57 -2.08373 0.00002 -0.00020 -0.00091 -0.00111 -2.08483 D58 1.04792 0.00001 0.00020 -0.00178 -0.00157 1.04634 D59 0.03075 0.00001 -0.00017 -0.00088 -0.00105 0.02970 D60 -3.12079 -0.00000 0.00023 -0.00175 -0.00152 -3.12231 D61 -0.99178 -0.00000 -0.01681 -0.00567 -0.02247 -1.01425 D62 2.17140 -0.00000 -0.02210 -0.00633 -0.02844 2.14296 D63 1.11448 0.00001 -0.01702 -0.00534 -0.02235 1.09213 D64 -2.00553 0.00001 -0.02231 -0.00600 -0.02832 -2.03385 D65 -3.08622 0.00002 -0.01550 -0.00479 -0.02028 -3.10650 D66 0.07696 0.00002 -0.02079 -0.00545 -0.02625 0.05071 D67 -0.01693 -0.00001 0.00097 -0.00006 0.00090 -0.01603 D68 3.13306 -0.00001 0.00151 -0.00133 0.00019 3.13325 D69 3.06840 0.00002 -0.00081 0.00388 0.00307 3.07147 D70 -0.06480 0.00001 -0.00026 0.00262 0.00235 -0.06244 D71 0.00253 -0.00001 0.00102 0.00048 0.00150 0.00402 D72 3.12405 -0.00001 0.00592 0.00110 0.00704 3.13110 D73 -3.12998 -0.00005 -0.00862 -0.00871 -0.01742 3.13579 D74 -0.00845 -0.00005 -0.00371 -0.00809 -0.01187 -0.02032 D75 -3.09081 -0.00008 0.00175 -0.00706 -0.00531 -3.09612 D76 0.02768 0.00008 -0.00196 0.00353 0.00157 0.02925 D77 0.04219 -0.00007 0.00117 -0.00576 -0.00459 0.03759 D78 -3.12252 0.00009 -0.00253 0.00483 0.00229 -3.12022 Item Value Threshold Converged? Maximum Force 0.000369 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.398945 0.010000 NO RMS Displacement 0.082177 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.679517 0.000000 3 N 6.786468 9.164575 0.000000 4 N 2.519945 5.915140 4.277047 0.000000 5 N 7.031272 8.987545 2.304820 4.818044 0.000000 6 N 5.808326 7.820099 4.123185 4.247735 2.384475 7 C 3.451927 1.409318 8.058509 4.647186 7.837561 8 C 2.816595 2.346275 7.279492 3.760830 7.488473 9 C 3.953754 7.230491 2.945132 1.489770 3.781887 10 C 8.155436 9.525531 4.733690 6.416268 2.431399 11 C 4.048806 5.119749 4.222726 2.514891 4.796289 12 C 6.852161 8.648634 3.531276 4.968907 1.336976 13 C 6.126796 8.490332 1.374008 3.744225 1.340465 14 C 1.752403 3.713048 6.134391 2.294965 6.431566 15 C 2.572669 4.749746 4.777673 1.402889 5.233895 16 C 4.776387 7.527630 2.448660 2.495879 2.400799 17 C 1.692275 5.987364 5.393256 1.327592 5.784623 18 C 4.667258 7.220998 3.663003 2.959818 2.704527 19 H 5.302182 0.969667 9.755775 6.585749 9.374120 20 H 7.776256 9.955421 1.014388 5.275574 2.385153 21 H 6.685800 9.456327 1.010687 4.181558 3.163824 22 H 3.100695 2.091066 8.481063 4.772442 8.181026 23 H 3.823281 2.094400 7.524800 4.526064 7.065243 24 H 2.989254 2.550975 8.071097 4.360723 8.445942 25 H 3.729814 2.547147 7.082500 4.102075 7.392494 26 H 4.183833 7.989785 3.420963 2.076586 4.360783 27 H 4.536975 7.451339 2.573927 2.084688 3.992484 28 H 8.164131 9.020966 5.419658 6.641027 3.169253 29 H 8.522187 10.152585 5.397660 6.903360 3.145466 30 H 8.945324 10.234909 4.666437 7.028593 2.516163 31 H 4.624928 5.652085 3.603951 2.820684 3.827790 32 H 4.612270 5.946229 3.924406 2.855321 5.011415 33 H 4.416338 4.407223 5.162152 3.413994 5.592082 34 H 2.472059 6.978383 5.584021 2.119440 5.977783 35 H 3.872873 6.689808 4.589775 2.706319 3.794840 6 7 8 9 10 6 N 0.000000 7 C 6.564213 0.000000 8 C 6.569252 1.539524 0.000000 9 C 3.797339 5.978565 5.117168 0.000000 10 C 2.430591 8.427004 8.514263 5.714246 0.000000 11 C 4.819090 4.207550 3.256225 2.983232 6.381439 12 C 1.348646 7.470242 7.372369 4.214191 1.500783 13 C 2.751105 7.307076 6.738188 2.550856 3.664787 14 C 5.529936 2.543812 1.499167 3.714423 7.640812 15 C 4.701504 3.599031 2.600070 2.550388 6.701704 16 C 2.408545 6.256376 5.698773 1.509400 4.206290 17 C 4.812404 4.674694 3.918277 2.464023 7.158560 18 C 1.330803 5.899428 5.678429 2.558933 3.639057 19 H 8.059422 1.954408 3.211886 7.877206 9.674522 20 H 4.582122 8.888565 8.156811 3.952662 4.667799 21 H 4.728459 8.327499 7.418257 2.763400 5.577447 22 H 6.663016 1.103342 2.176787 6.165093 8.674204 23 H 5.755065 1.101476 2.173232 5.700516 7.475788 24 H 7.537419 2.152671 1.096057 5.766351 9.553737 25 H 6.764511 2.148772 1.093240 5.282646 8.500356 26 H 4.324370 6.704620 5.822887 1.095911 6.268106 27 H 4.527775 6.316452 5.281537 1.093539 6.161570 28 H 2.713536 8.008006 8.261182 6.154979 1.095424 29 H 2.728113 9.000730 9.149435 6.195220 1.095752 30 H 3.343691 9.184854 9.181860 6.184896 1.090571 31 H 3.969688 4.684837 4.022239 2.910890 5.335070 32 H 5.451100 5.120375 3.974282 3.008288 6.890243 33 H 5.524057 3.732820 2.850267 4.057751 6.958415 34 H 4.983956 5.650688 4.965936 2.725462 7.335056 35 H 2.051377 5.313447 5.191567 2.798303 4.480875 11 12 13 14 15 11 C 0.000000 12 C 5.127048 0.000000 13 C 3.948116 2.298510 0.000000 14 C 2.580181 6.370127 5.567384 0.000000 15 C 1.497474 5.356199 4.291120 1.370959 0.000000 16 C 3.360344 2.705729 1.416798 4.414000 3.244616 17 C 3.685470 5.752371 4.774911 2.458425 2.295760 18 C 3.943473 2.271841 2.372881 4.477269 3.598853 19 H 5.834062 8.916279 8.991139 4.464822 5.473974 20 H 5.025206 3.718668 2.003761 7.071306 5.711587 21 H 4.478085 4.309409 2.065430 6.189335 4.856175 22 H 4.885065 7.711451 7.643064 2.802421 3.988336 23 H 3.903661 6.616890 6.682198 2.786431 3.493605 24 H 4.088707 8.370938 7.611321 2.143470 3.344953 25 H 2.874383 7.394710 6.667469 2.130586 2.754798 26 H 4.004567 4.784364 3.144392 4.352932 3.375437 27 H 2.726646 4.693141 2.680314 4.006806 2.730350 28 H 6.381207 2.140456 4.310010 7.550916 6.733401 29 H 7.189620 2.138098 4.293268 8.211286 7.336040 30 H 6.783191 2.145023 3.855129 8.322569 7.284247 31 H 1.094439 4.136347 3.160240 3.301396 2.150236 32 H 1.096134 5.593831 4.014538 3.274224 2.155044 33 H 1.090327 5.833971 4.888277 2.722507 2.135773 34 H 4.619394 5.936901 4.972599 3.528809 3.316963 35 H 4.111356 3.246664 3.382115 3.974651 3.390082 16 17 18 19 20 16 C 0.000000 17 C 3.411957 0.000000 18 C 1.394183 3.532343 0.000000 19 H 8.039473 6.614567 7.588531 0.000000 20 H 3.309345 6.393716 4.374770 10.517052 0.000000 21 H 2.733647 5.202167 4.062041 10.107278 1.693487 22 H 6.468078 4.498857 5.974434 2.368028 9.350650 23 H 5.722587 4.733556 5.252170 2.348487 8.293446 24 H 6.530539 4.310521 6.571970 3.460024 8.977667 25 H 5.811368 4.559138 5.938432 3.439945 7.894524 26 H 2.191490 2.522783 3.092737 8.641548 4.384788 27 H 2.151595 3.210157 3.409849 8.168611 3.567235 28 H 4.684660 7.369980 3.957996 9.082291 5.414297 29 H 4.702879 7.489217 3.981738 10.262158 5.347099 30 H 4.706730 7.882639 4.415162 10.417737 4.370255 31 H 2.777134 4.052736 3.291112 6.242622 4.322911 32 H 3.631037 4.070877 4.523293 6.726788 4.707221 33 H 4.359755 4.431406 4.777478 5.128555 5.883171 34 H 3.632294 1.081779 3.725828 7.565347 6.564078 35 H 2.161734 2.900338 1.091243 7.030890 5.377788 21 22 23 24 25 21 H 0.000000 22 H 8.695045 0.000000 23 H 7.908603 1.777850 0.000000 24 H 8.107006 2.508358 3.065983 0.000000 25 H 7.278175 3.065299 2.504423 1.752791 0.000000 26 H 2.974010 6.754774 6.514752 6.348258 6.104564 27 H 2.279348 6.652271 6.077124 5.889514 5.250108 28 H 6.304302 8.283287 6.993734 9.329780 8.225934 29 H 6.141338 9.129054 8.069506 10.163092 9.240760 30 H 5.558439 9.516401 8.232554 10.225399 9.064494 31 H 4.075361 5.330597 4.136447 4.965596 3.682534 32 H 4.026628 5.794504 4.929504 4.627176 3.511135 33 H 5.480258 4.594149 3.459381 3.698076 2.167219 34 H 5.280579 5.356096 5.696000 5.290342 5.636890 35 H 4.857089 5.219707 4.761085 6.019593 5.637652 26 27 28 29 30 26 H 0.000000 27 H 1.762991 0.000000 28 H 6.816746 6.611293 0.000000 29 H 6.600030 6.761848 1.758630 0.000000 30 H 6.746538 6.474191 1.787863 1.785922 0.000000 31 H 4.005365 2.768995 5.335248 6.186823 5.708336 32 H 3.933889 2.369723 7.014309 7.716177 7.166213 33 H 5.065424 3.796428 6.806303 7.815461 7.352457 34 H 2.344279 3.574375 7.660077 7.530655 8.068748 35 H 3.196512 3.790866 4.662353 4.699796 5.356838 31 32 33 34 35 31 H 0.000000 32 H 1.773544 0.000000 33 H 1.768771 1.764549 0.000000 34 H 4.879203 4.906479 5.443404 0.000000 35 H 3.683311 4.800375 4.873411 3.079992 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.716976 -1.165390 -1.359642 2 8 0 4.914794 2.397774 0.731133 3 7 0 -3.354146 -1.442869 1.660397 4 7 0 0.505187 -1.437372 -0.183145 5 7 0 -3.862563 0.479839 0.495535 6 7 0 -2.548353 1.286476 -1.323230 7 6 0 3.853537 1.777314 0.041974 8 6 0 3.620773 0.440993 0.770123 9 6 0 -0.906202 -1.840313 0.071872 10 6 0 -4.512543 2.536893 -0.625960 11 6 0 0.655244 -0.155630 1.975396 12 6 0 -3.587908 1.365420 -0.467696 13 6 0 -3.040376 -0.567731 0.648675 14 6 0 2.504678 -0.374375 0.189597 15 6 0 1.250240 -0.623624 0.683347 16 6 0 -1.882836 -0.712123 -0.155420 17 6 0 1.147844 -1.795105 -1.288369 18 6 0 -1.722481 0.258578 -1.143232 19 1 0 5.086690 3.265289 0.333485 20 1 0 -4.248784 -1.245881 2.096060 21 1 0 -3.176968 -2.429619 1.532257 22 1 0 4.100764 1.588103 -1.016535 23 1 0 2.929616 2.376595 0.063948 24 1 0 4.557485 -0.127940 0.755036 25 1 0 3.408066 0.656814 1.820528 26 1 0 -1.088237 -2.712835 -0.565772 27 1 0 -0.950866 -2.181871 1.109741 28 1 0 -3.951031 3.473585 -0.540717 29 1 0 -4.959445 2.526369 -1.626380 30 1 0 -5.301611 2.510589 0.126387 31 1 0 -0.266130 0.409679 1.804247 32 1 0 0.420676 -0.997635 2.636845 33 1 0 1.357289 0.491695 2.501623 34 1 0 0.702469 -2.420734 -2.050257 35 1 0 -0.870639 0.217542 -1.824035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6230496 0.1942418 0.1775338 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1436.4659835099 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70552418 A.U. after 12 cycles Convg = 0.8964D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001030855 RMS 0.000178626 Step number 22 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.77D-01 RLast= 3.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00047 0.00221 0.00237 0.00774 0.00945 Eigenvalues --- 0.01177 0.01246 0.01429 0.01486 0.01559 Eigenvalues --- 0.01687 0.01838 0.01889 0.02045 0.02089 Eigenvalues --- 0.02206 0.02232 0.02268 0.02422 0.02880 Eigenvalues --- 0.03489 0.04078 0.04770 0.05453 0.05480 Eigenvalues --- 0.05589 0.06012 0.06596 0.07291 0.07444 Eigenvalues --- 0.07527 0.07732 0.09630 0.10289 0.11083 Eigenvalues --- 0.13095 0.13397 0.13549 0.15769 0.15922 Eigenvalues --- 0.15998 0.16005 0.16009 0.16038 0.16076 Eigenvalues --- 0.16097 0.16312 0.16444 0.16826 0.21896 Eigenvalues --- 0.22380 0.22642 0.23052 0.23771 0.24184 Eigenvalues --- 0.24916 0.25012 0.25077 0.25235 0.25465 Eigenvalues --- 0.25625 0.27322 0.28476 0.30915 0.31837 Eigenvalues --- 0.32466 0.33791 0.34003 0.34297 0.34455 Eigenvalues --- 0.34504 0.34534 0.34584 0.34675 0.34708 Eigenvalues --- 0.34711 0.34730 0.34783 0.34973 0.35215 Eigenvalues --- 0.35749 0.36663 0.39105 0.40976 0.42161 Eigenvalues --- 0.42290 0.43921 0.44110 0.45935 0.50483 Eigenvalues --- 0.51121 0.51381 0.52062 0.52979 0.53546 Eigenvalues --- 0.55546 0.61207 0.62475 0.732611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.203 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.97750 0.44701 -0.71156 0.25882 0.65759 DIIS coeff's: -0.62936 Cosine: 0.525 > 0.500 Length: 2.247 GDIIS step was calculated using 6 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.02407142 RMS(Int)= 0.00030956 Iteration 2 RMS(Cart)= 0.00039777 RMS(Int)= 0.00002977 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002977 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.31156 -0.00015 0.00025 -0.00022 0.00003 3.31160 R2 3.19794 0.00009 0.00015 0.00020 0.00035 3.19829 R3 2.66322 -0.00009 -0.00015 -0.00029 -0.00043 2.66279 R4 1.83240 0.00002 0.00000 0.00006 0.00006 1.83247 R5 2.59650 0.00063 0.00054 0.00033 0.00087 2.59737 R6 1.91692 0.00011 0.00009 0.00025 0.00033 1.91725 R7 1.90992 0.00024 0.00028 0.00022 0.00050 1.91042 R8 2.81526 0.00017 0.00036 -0.00016 0.00020 2.81546 R9 2.65108 -0.00003 0.00055 -0.00030 0.00024 2.65132 R10 2.50879 0.00004 0.00008 0.00003 0.00011 2.50890 R11 2.52652 -0.00008 0.00017 -0.00034 -0.00017 2.52635 R12 2.53311 0.00002 -0.00007 0.00022 0.00015 2.53326 R13 2.54857 0.00017 -0.00002 0.00034 0.00033 2.54890 R14 2.51485 -0.00019 0.00003 -0.00033 -0.00029 2.51456 R15 2.90928 -0.00012 0.00036 -0.00009 0.00027 2.90955 R16 2.08501 -0.00001 -0.00011 -0.00012 -0.00023 2.08479 R17 2.08149 0.00006 0.00020 -0.00003 0.00017 2.08166 R18 2.83301 0.00020 -0.00014 0.00042 0.00028 2.83329 R19 2.07125 -0.00004 -0.00023 -0.00027 -0.00049 2.07076 R20 2.06592 0.00037 0.00052 0.00047 0.00098 2.06691 R21 2.85235 -0.00003 -0.00028 0.00002 -0.00027 2.85209 R22 2.07097 -0.00004 -0.00010 0.00005 -0.00005 2.07093 R23 2.06649 0.00005 0.00014 0.00009 0.00023 2.06672 R24 2.83607 -0.00002 -0.00012 0.00003 -0.00010 2.83597 R25 2.07005 -0.00000 -0.00003 -0.00001 -0.00005 2.07000 R26 2.07067 0.00000 -0.00003 0.00000 -0.00002 2.07065 R27 2.06088 0.00001 0.00000 -0.00000 -0.00000 2.06088 R28 2.82982 -0.00009 -0.00028 -0.00002 -0.00030 2.82951 R29 2.06819 -0.00008 -0.00012 0.00010 -0.00002 2.06817 R30 2.07139 0.00003 -0.00008 -0.00002 -0.00010 2.07129 R31 2.06042 0.00016 0.00032 0.00003 0.00036 2.06077 R32 2.67736 -0.00022 -0.00052 -0.00012 -0.00064 2.67672 R33 2.59074 -0.00022 -0.00081 0.00039 -0.00043 2.59031 R34 2.63462 0.00015 0.00002 0.00033 0.00036 2.63498 R35 2.04427 0.00002 -0.00017 0.00008 -0.00009 2.04418 R36 2.06215 -0.00000 -0.00026 0.00009 -0.00017 2.06198 A1 1.58920 -0.00003 -0.00018 -0.00005 -0.00023 1.58897 A2 1.90375 0.00011 -0.00004 0.00064 0.00059 1.90434 A3 1.97573 0.00004 -0.00034 -0.00117 -0.00168 1.97405 A4 2.08111 -0.00021 -0.00126 -0.00241 -0.00384 2.07727 A5 1.98085 0.00011 -0.00070 -0.00154 -0.00248 1.97837 A6 2.15832 0.00010 0.00095 -0.00113 -0.00018 2.15814 A7 2.12732 0.00002 -0.00061 0.00126 0.00066 2.12797 A8 1.99699 -0.00011 -0.00030 -0.00009 -0.00039 1.99660 A9 2.06457 0.00001 -0.00001 0.00004 0.00003 2.06460 A10 2.02391 -0.00004 0.00024 -0.00018 0.00006 2.02396 A11 1.83870 0.00004 0.00048 -0.00014 0.00034 1.83905 A12 1.95616 -0.00002 0.00039 0.00013 0.00052 1.95668 A13 1.96314 -0.00007 -0.00024 -0.00004 -0.00028 1.96286 A14 1.91641 -0.00002 -0.00054 -0.00048 -0.00103 1.91539 A15 1.91347 0.00007 0.00011 0.00010 0.00021 1.91368 A16 1.87590 0.00001 -0.00022 0.00041 0.00019 1.87610 A17 1.98395 0.00038 -0.00047 0.00045 -0.00003 1.98393 A18 1.89108 -0.00014 -0.00045 -0.00029 -0.00075 1.89033 A19 1.88862 -0.00006 0.00084 -0.00037 0.00047 1.88909 A20 1.92687 -0.00016 0.00019 -0.00095 -0.00076 1.92611 A21 1.91196 -0.00010 0.00009 0.00101 0.00111 1.91307 A22 1.85665 0.00007 -0.00018 0.00013 -0.00004 1.85661 A23 1.96606 0.00021 0.00051 -0.00011 0.00040 1.96646 A24 1.84742 0.00000 -0.00020 -0.00001 -0.00021 1.84720 A25 1.86047 -0.00014 0.00063 -0.00075 -0.00011 1.86036 A26 1.98231 -0.00022 -0.00087 -0.00002 -0.00090 1.98141 A27 1.92831 0.00013 0.00000 0.00081 0.00081 1.92913 A28 1.87209 0.00001 -0.00001 0.00001 -0.00001 1.87209 A29 1.92138 0.00001 0.00007 -0.00000 0.00007 1.92145 A30 1.91778 -0.00001 0.00001 -0.00026 -0.00025 1.91752 A31 1.93285 0.00001 -0.00016 0.00016 -0.00001 1.93284 A32 1.86327 -0.00000 0.00016 -0.00004 0.00012 1.86339 A33 1.91540 -0.00000 -0.00002 0.00015 0.00013 1.91553 A34 1.91189 -0.00001 -0.00004 -0.00001 -0.00006 1.91184 A35 1.94014 0.00019 -0.00002 0.00117 0.00115 1.94128 A36 1.94509 0.00002 0.00030 -0.00036 -0.00006 1.94504 A37 1.92424 -0.00025 -0.00078 -0.00055 -0.00132 1.92292 A38 1.88703 -0.00007 0.00027 -0.00064 -0.00036 1.88666 A39 1.88691 0.00006 0.00019 0.00021 0.00040 1.88732 A40 1.87822 0.00005 0.00005 0.00014 0.00020 1.87842 A41 2.18537 0.00000 -0.00018 0.00012 -0.00006 2.18531 A42 2.05606 0.00003 0.00003 0.00020 0.00023 2.05630 A43 2.04170 -0.00003 0.00016 -0.00033 -0.00017 2.04154 A44 2.02841 0.00009 0.00081 -0.00064 0.00017 2.02858 A45 2.14071 -0.00008 -0.00087 0.00070 -0.00016 2.14055 A46 2.11289 -0.00001 0.00004 -0.00016 -0.00011 2.11277 A47 2.09168 0.00098 0.00058 0.00184 0.00245 2.09413 A48 1.92536 0.00005 0.00021 -0.00004 0.00017 1.92553 A49 2.26610 -0.00103 -0.00086 -0.00181 -0.00264 2.26346 A50 2.09807 0.00085 0.00173 0.00097 0.00273 2.10080 A51 1.94868 0.00010 0.00013 0.00009 0.00022 1.94891 A52 2.23634 -0.00095 -0.00195 -0.00109 -0.00301 2.23333 A53 2.11688 0.00024 -0.00059 0.00107 0.00047 2.11735 A54 2.15637 -0.00028 0.00030 -0.00105 -0.00075 2.15562 A55 2.00990 0.00004 0.00028 -0.00001 0.00027 2.01017 A56 1.96454 -0.00001 0.00014 0.00008 0.00022 1.96476 A57 2.17401 -0.00004 -0.00008 -0.00003 -0.00012 2.17389 A58 2.14464 0.00004 -0.00004 -0.00005 -0.00011 2.14453 A59 2.16788 -0.00001 -0.00035 0.00008 -0.00027 2.16761 A60 2.01429 0.00008 0.00031 0.00030 0.00061 2.01490 A61 2.10091 -0.00008 0.00003 -0.00042 -0.00039 2.10052 D1 -3.13644 -0.00004 0.00110 0.00103 0.00222 -3.13422 D2 -0.00355 0.00001 0.00101 -0.00077 0.00023 -0.00332 D3 0.00216 -0.00001 -0.00083 0.00010 -0.00072 0.00144 D4 -3.13997 0.00002 0.00136 -0.00066 0.00070 -3.13927 D5 -3.10661 -0.00005 -0.00122 -0.00162 -0.00283 -3.10945 D6 1.09315 -0.00005 -0.00107 -0.00102 -0.00209 1.09107 D7 -1.02295 0.00002 -0.00091 -0.00161 -0.00252 -1.02547 D8 0.12907 0.00008 -0.00092 0.00588 0.00489 0.13397 D9 -3.06418 0.00006 -0.00125 0.00395 0.00263 -3.06155 D10 2.52848 0.00005 -0.00498 -0.00124 -0.00615 2.52232 D11 -0.66477 0.00003 -0.00531 -0.00317 -0.00841 -0.67319 D12 1.29341 0.00014 0.00103 -0.00441 -0.00338 1.29003 D13 -2.81371 0.00001 0.00012 -0.00452 -0.00440 -2.81811 D14 -0.82427 -0.00004 0.00029 -0.00485 -0.00456 -0.82883 D15 -1.81026 0.00006 -0.00052 -0.00583 -0.00636 -1.81661 D16 0.36581 -0.00008 -0.00143 -0.00594 -0.00737 0.35844 D17 2.35525 -0.00013 -0.00126 -0.00627 -0.00753 2.34772 D18 0.04603 0.00003 0.00085 -0.00045 0.00039 0.04641 D19 -3.10878 -0.00009 -0.00109 -0.00256 -0.00364 -3.11242 D20 -3.13093 0.00011 0.00229 0.00090 0.00318 -3.12775 D21 -0.00255 -0.00000 0.00035 -0.00120 -0.00085 -0.00340 D22 3.10669 0.00009 0.00189 0.00188 0.00375 3.11044 D23 -0.03438 0.00006 -0.00026 0.00262 0.00236 -0.03202 D24 -0.00023 0.00001 0.00045 0.00060 0.00103 0.00080 D25 -3.14130 -0.00002 -0.00170 0.00135 -0.00036 3.14153 D26 0.01549 0.00001 0.00011 0.00045 0.00055 0.01605 D27 -3.13746 0.00002 0.00092 0.00013 0.00105 -3.13642 D28 3.12935 -0.00002 -0.00063 -0.00111 -0.00175 3.12761 D29 0.03853 -0.00000 -0.00029 0.00076 0.00048 0.03901 D30 -0.03995 0.00002 0.00033 -0.00028 0.00005 -0.03990 D31 3.11293 0.00002 -0.00048 0.00004 -0.00045 3.11248 D32 0.01057 -0.00007 -0.00059 -0.00116 -0.00175 0.00882 D33 -3.11553 0.00004 0.00012 0.00157 0.00171 -3.11382 D34 3.13053 0.00005 -0.00267 0.01276 0.01009 3.14062 D35 -1.00375 0.00000 -0.00310 0.01164 0.00854 -0.99521 D36 1.00255 -0.00003 -0.00311 0.01145 0.00834 1.01090 D37 -1.04301 0.00004 -0.00221 0.01257 0.01036 -1.03265 D38 1.10589 -0.00001 -0.00264 0.01145 0.00880 1.11470 D39 3.11220 -0.00004 -0.00265 0.01126 0.00861 3.12081 D40 1.01417 0.00008 -0.00274 0.01285 0.01011 1.02428 D41 -3.12011 0.00003 -0.00316 0.01172 0.00856 -3.11156 D42 -1.11381 0.00000 -0.00317 0.01153 0.00836 -1.10545 D43 1.25800 0.00003 0.02700 0.01828 0.04527 1.30327 D44 -1.87297 -0.00003 0.02721 0.02046 0.04767 -1.82529 D45 -0.87118 0.00006 0.02779 0.01905 0.04684 -0.82435 D46 2.28103 0.00000 0.02801 0.02123 0.04924 2.33027 D47 -2.91020 0.00013 0.02784 0.01884 0.04667 -2.86353 D48 0.24202 0.00007 0.02805 0.02102 0.04907 0.29109 D49 -2.52543 0.00003 -0.00178 0.00395 0.00216 -2.52327 D50 0.60782 0.00004 -0.00412 0.00460 0.00049 0.60831 D51 1.65762 0.00003 -0.00126 0.00407 0.00280 1.66042 D52 -1.49232 0.00004 -0.00359 0.00472 0.00113 -1.49119 D53 -0.44683 0.00007 -0.00064 0.00348 0.00284 -0.44399 D54 2.68642 0.00008 -0.00297 0.00414 0.00117 2.68759 D55 2.15104 0.00001 -0.00017 0.00148 0.00131 2.15235 D56 -1.00097 0.00002 0.00058 0.00119 0.00177 -0.99921 D57 -2.08483 0.00001 0.00007 0.00128 0.00135 -2.08348 D58 1.04634 0.00002 0.00082 0.00098 0.00180 1.04814 D59 0.02970 -0.00000 -0.00009 0.00119 0.00110 0.03081 D60 -3.12231 0.00000 0.00066 0.00089 0.00156 -3.12075 D61 -1.01425 -0.00006 -0.00947 -0.00218 -0.01166 -1.02591 D62 2.14296 0.00006 -0.00725 0.00029 -0.00695 2.13600 D63 1.09213 -0.00001 -0.00893 -0.00244 -0.01138 1.08075 D64 -2.03385 0.00012 -0.00672 0.00004 -0.00667 -2.04052 D65 -3.10650 -0.00009 -0.00918 -0.00285 -0.01203 -3.11853 D66 0.05071 0.00003 -0.00696 -0.00037 -0.00733 0.04338 D67 -0.01603 -0.00001 -0.00180 0.00066 -0.00113 -0.01716 D68 3.13325 -0.00002 0.00036 0.00006 0.00041 3.13366 D69 3.07147 -0.00003 -0.00213 -0.00138 -0.00350 3.06797 D70 -0.06244 -0.00004 0.00003 -0.00198 -0.00195 -0.06439 D71 0.00402 -0.00000 -0.00094 0.00122 0.00028 0.00430 D72 3.13110 -0.00011 -0.00296 -0.00107 -0.00407 3.12703 D73 3.13579 0.00006 -0.00120 -0.00078 -0.00192 3.13386 D74 -0.02032 -0.00005 -0.00322 -0.00308 -0.00627 -0.02660 D75 -3.09612 0.00007 0.00262 0.00161 0.00424 -3.09188 D76 0.02925 -0.00005 0.00186 -0.00125 0.00063 0.02987 D77 0.03759 0.00008 0.00043 0.00223 0.00266 0.04025 D78 -3.12022 -0.00004 -0.00033 -0.00062 -0.00095 -3.12118 Item Value Threshold Converged? Maximum Force 0.001031 0.002500 YES RMS Force 0.000179 0.001667 YES Maximum Displacement 0.112112 0.010000 NO RMS Displacement 0.024087 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.695375 0.000000 3 N 6.787287 9.140283 0.000000 4 N 2.520337 5.909868 4.276721 0.000000 5 N 7.034704 8.957558 2.305401 4.816884 0.000000 6 N 5.814565 7.796539 4.123668 4.246384 2.384513 7 C 3.481446 1.409088 8.021958 4.637849 7.794129 8 C 2.818714 2.346520 7.275069 3.760407 7.481985 9 C 3.954485 7.220267 2.945350 1.489878 3.781646 10 C 8.159885 9.488702 4.734314 6.413990 2.431452 11 C 4.048000 5.092279 4.223421 2.516827 4.791163 12 C 6.856981 8.618424 3.531768 4.967358 1.336888 13 C 6.129660 8.466870 1.374469 3.743827 1.340542 14 C 1.752421 3.713318 6.133062 2.295061 6.429457 15 C 2.572664 4.738547 4.775922 1.403018 5.229175 16 C 4.780606 7.511534 2.448653 2.496186 2.400490 17 C 1.692461 5.992682 5.394443 1.327651 5.787891 18 C 4.673943 7.205671 3.663451 2.959656 2.704574 19 H 5.326915 0.969700 9.718074 6.577774 9.328397 20 H 7.777384 9.928687 1.014563 5.275363 2.384567 21 H 6.688189 9.441158 1.010953 4.184069 3.161869 22 H 3.134440 2.091129 8.431238 4.754696 8.112002 23 H 3.870910 2.094077 7.470757 4.516285 7.012162 24 H 2.973049 2.546608 8.083246 4.366051 8.446673 25 H 3.727318 2.552043 7.086302 4.103719 7.406090 26 H 4.183499 7.984158 3.422405 2.076500 4.361512 27 H 4.535508 7.438982 2.574056 2.084784 3.992665 28 H 8.166551 8.979411 5.420241 6.636888 3.169719 29 H 8.529371 10.120783 5.398070 6.902620 3.144869 30 H 8.948694 10.193982 4.667198 7.026148 2.516343 31 H 4.626510 5.612016 3.616764 2.828559 3.828598 32 H 4.611498 5.925993 3.913167 2.853345 4.995297 33 H 4.412433 4.373636 5.166174 3.414824 5.594079 34 H 2.472124 6.986223 5.586472 2.119392 5.984082 35 H 3.880721 6.680977 4.589770 2.705655 3.794811 6 7 8 9 10 6 N 0.000000 7 C 6.529740 0.000000 8 C 6.564196 1.539670 0.000000 9 C 3.796672 5.961445 5.116134 0.000000 10 C 2.430567 8.377441 8.504296 5.713621 0.000000 11 C 4.812506 4.164453 3.249459 2.986606 6.371039 12 C 1.348819 7.427244 7.365281 4.213705 1.500732 13 C 2.751123 7.271190 6.734284 2.550777 3.664874 14 C 5.528758 2.544033 1.499313 3.714537 7.636650 15 C 4.696140 3.578679 2.598394 2.550474 6.693919 16 C 2.408404 6.230111 5.697264 1.509260 4.205983 17 C 4.817356 4.684163 3.918981 2.464616 7.162682 18 C 1.330648 5.874651 5.677069 2.558458 3.638926 19 H 8.023945 1.954622 3.212388 7.861196 9.619683 20 H 4.581492 8.848580 8.152547 3.952797 4.667371 21 H 4.726414 8.301379 7.419639 2.765171 5.575418 22 H 6.593256 1.103221 2.176071 6.137979 8.588426 23 H 5.727828 1.101565 2.173579 5.677562 7.425702 24 H 7.527526 2.152050 1.095797 5.775079 9.542568 25 H 6.785337 2.149632 1.093761 5.285095 8.519008 26 H 4.323632 6.695241 5.822582 1.095887 6.268737 27 H 4.527781 6.295510 5.280320 1.093660 6.161262 28 H 2.712810 7.952974 8.248557 6.153028 1.095399 29 H 2.728498 8.958125 9.141954 6.195544 1.095739 30 H 3.343717 9.130620 9.170377 6.184427 1.090571 31 H 3.964392 4.628056 4.010744 2.924674 5.325161 32 H 5.436567 5.085820 3.973111 3.003812 6.870941 33 H 5.525270 3.682380 2.838937 4.061202 6.956248 34 H 4.992638 5.664170 4.966815 2.726185 7.343869 35 H 2.051557 5.298783 5.191456 2.797117 4.480989 11 12 13 14 15 11 C 0.000000 12 C 5.119535 0.000000 13 C 3.947091 2.298522 0.000000 14 C 2.577947 6.367733 5.566726 0.000000 15 C 1.497314 5.350216 4.288662 1.370733 0.000000 16 C 3.360743 2.705497 1.416459 4.414933 3.243345 17 C 3.686439 5.756612 4.777536 2.458293 2.295629 18 C 3.941266 2.271897 2.372953 4.478560 3.596353 19 H 5.794666 8.870733 8.954666 4.465469 5.457437 20 H 5.026291 3.717977 2.003228 7.070342 5.710158 21 H 4.486465 4.307260 2.063804 6.192305 4.859729 22 H 4.835954 7.636206 7.587368 2.797113 3.960113 23 H 3.835607 6.572046 6.635258 2.791246 3.465135 24 H 4.103747 8.364557 7.617482 2.142855 3.354886 25 H 2.876869 7.412709 6.678011 2.131910 2.758480 26 H 4.008668 4.784621 3.144781 4.352912 3.375936 27 H 2.733226 4.693114 2.680792 4.006624 2.731800 28 H 6.368348 2.140441 4.310144 7.544543 6.723479 29 H 7.180773 2.137860 4.293023 8.209227 7.329896 30 H 6.772232 2.144974 3.855360 8.317446 7.276021 31 H 1.094429 4.131245 3.169005 3.298405 2.150901 32 H 1.096081 5.576877 4.001922 3.274287 2.154823 33 H 1.090515 5.834475 4.892683 2.717565 2.134824 34 H 4.620917 5.944984 4.977069 3.528623 3.316821 35 H 4.108885 3.246886 3.381886 3.976404 3.387493 16 17 18 19 20 16 C 0.000000 17 C 3.415565 0.000000 18 C 1.394372 3.537512 0.000000 19 H 8.014028 6.623354 7.564456 0.000000 20 H 3.308619 6.394989 4.374247 10.474844 0.000000 21 H 2.732524 5.204077 4.060439 10.080604 1.692479 22 H 6.421698 4.504047 5.920122 2.367915 9.295858 23 H 5.692298 4.754337 5.234147 2.349429 8.234125 24 H 6.534623 4.306161 6.567445 3.456000 8.990771 25 H 5.823539 4.558253 5.957744 3.444781 7.900220 26 H 2.190726 2.522167 3.091082 8.632630 4.385850 27 H 2.152148 3.208655 3.410332 8.148837 3.567974 28 H 4.683799 7.372055 3.957255 9.021058 5.414662 29 H 4.702895 7.495584 3.981871 10.214263 5.345607 30 H 4.706471 7.886263 4.415126 10.356977 4.370151 31 H 2.786590 4.059277 3.292807 6.186569 4.334741 32 H 3.621367 4.069094 4.513003 6.694396 4.696825 33 H 4.364733 4.430340 4.781737 5.082742 5.888447 34 H 3.637331 1.081731 3.733332 7.578395 6.566518 35 H 2.161593 2.905886 1.091153 7.017170 5.377001 21 22 23 24 25 21 H 0.000000 22 H 8.659145 0.000000 23 H 7.865386 1.777951 0.000000 24 H 8.126491 2.510179 3.065573 0.000000 25 H 7.283339 3.065557 2.502218 1.752970 0.000000 26 H 2.975428 6.738427 6.502958 6.355940 6.104009 27 H 2.283367 6.626045 6.042223 5.905430 5.248152 28 H 6.302852 8.188388 6.939490 9.313654 8.245795 29 H 6.138265 9.048895 8.032097 10.151333 9.261512 30 H 5.556846 9.428659 8.172450 10.216441 9.080117 31 H 4.095658 5.260446 4.053916 4.971376 3.688647 32 H 4.025682 5.759433 4.865521 4.655692 3.508488 33 H 5.490188 4.540945 3.380891 3.709220 2.168226 34 H 5.281733 5.366627 5.723351 5.284128 5.635336 35 H 4.855409 5.174039 4.763243 6.010308 5.657478 26 27 28 29 30 26 H 0.000000 27 H 1.763064 0.000000 28 H 6.815716 6.610031 0.000000 29 H 6.601578 6.762232 1.758678 0.000000 30 H 6.747888 6.473851 1.787926 1.785875 0.000000 31 H 4.019166 2.788138 5.320748 6.178583 5.698803 32 H 3.932179 2.367658 6.993685 7.698535 7.145711 33 H 5.068472 3.801357 6.802278 7.814477 7.349314 34 H 2.343108 3.572167 7.666798 7.542063 8.077158 35 H 3.193714 3.790524 4.661378 4.700797 5.356940 31 32 33 34 35 31 H 0.000000 32 H 1.773259 0.000000 33 H 1.769172 1.764787 0.000000 34 H 4.887880 4.904185 5.442957 0.000000 35 H 3.683141 4.791789 4.876449 3.087879 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.722680 -1.195197 -1.348564 2 8 0 4.886391 2.427483 0.710826 3 7 0 -3.346118 -1.423124 1.682115 4 7 0 0.508379 -1.443243 -0.170666 5 7 0 -3.855373 0.485302 0.493231 6 7 0 -2.545365 1.265857 -1.339940 7 6 0 3.813346 1.803408 0.044016 8 6 0 3.621950 0.451280 0.755141 9 6 0 -0.902592 -1.843019 0.092159 10 6 0 -4.503492 2.530363 -0.651156 11 6 0 0.662471 -0.124209 1.967282 12 6 0 -3.581871 1.358135 -0.481770 13 6 0 -3.034922 -0.562132 0.656925 14 6 0 2.508705 -0.376024 0.185760 15 6 0 1.253347 -0.614554 0.681833 16 6 0 -1.880213 -0.718624 -0.148378 17 6 0 1.152254 -1.821120 -1.268523 18 6 0 -1.721605 0.238227 -1.150153 19 1 0 5.035583 3.303207 0.322025 20 1 0 -4.240763 -1.219660 2.115186 21 1 0 -3.175311 -2.412135 1.560841 22 1 0 4.029983 1.635120 -1.024555 23 1 0 2.882269 2.388929 0.104884 24 1 0 4.568304 -0.099181 0.708481 25 1 0 3.430182 0.645685 1.814265 26 1 0 -1.085642 -2.723370 -0.534294 27 1 0 -0.945036 -2.171814 1.134361 28 1 0 -3.938688 3.466294 -0.580949 29 1 0 -4.955038 2.507827 -1.649274 30 1 0 -5.289187 2.516426 0.105041 31 1 0 -0.253104 0.448426 1.789557 32 1 0 0.419242 -0.955300 2.639235 33 1 0 1.371998 0.522174 2.484954 34 1 0 0.707480 -2.460230 -2.019428 35 1 0 -0.871207 0.186955 -1.831921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6193063 0.1951465 0.1779445 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1436.7121878901 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70554789 A.U. after 11 cycles Convg = 0.9597D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000643308 RMS 0.000108591 Step number 23 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 1.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00216 0.00260 0.00717 0.01016 Eigenvalues --- 0.01178 0.01246 0.01442 0.01488 0.01546 Eigenvalues --- 0.01694 0.01849 0.01886 0.02033 0.02078 Eigenvalues --- 0.02208 0.02249 0.02271 0.02632 0.03038 Eigenvalues --- 0.03502 0.04049 0.04790 0.05430 0.05483 Eigenvalues --- 0.05632 0.06016 0.06594 0.07294 0.07431 Eigenvalues --- 0.07526 0.07733 0.09635 0.10282 0.11086 Eigenvalues --- 0.13237 0.13368 0.13767 0.15786 0.15843 Eigenvalues --- 0.15956 0.16002 0.16013 0.16044 0.16055 Eigenvalues --- 0.16101 0.16296 0.16369 0.16856 0.21769 Eigenvalues --- 0.22194 0.22672 0.22954 0.23298 0.23984 Eigenvalues --- 0.24255 0.24951 0.25017 0.25086 0.25309 Eigenvalues --- 0.25607 0.27321 0.28007 0.28582 0.31479 Eigenvalues --- 0.32591 0.33783 0.33990 0.34295 0.34459 Eigenvalues --- 0.34516 0.34530 0.34582 0.34671 0.34709 Eigenvalues --- 0.34711 0.34739 0.34788 0.34882 0.35156 Eigenvalues --- 0.35531 0.35976 0.38602 0.40955 0.42011 Eigenvalues --- 0.42276 0.44065 0.44443 0.46076 0.50645 Eigenvalues --- 0.51234 0.51592 0.52433 0.52974 0.53737 Eigenvalues --- 0.55716 0.61200 0.62565 0.716191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.097 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.36056 -0.11723 -0.31313 0.07784 -0.19867 DIIS coeff's: 0.52199 -0.33136 Cosine: 0.853 > 0.500 Length: 1.313 GDIIS step was calculated using 7 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.03208474 RMS(Int)= 0.00054641 Iteration 2 RMS(Cart)= 0.00077367 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.31160 -0.00034 0.00005 -0.00106 -0.00101 3.31059 R2 3.19829 -0.00001 0.00024 0.00009 0.00034 3.19862 R3 2.66279 0.00007 -0.00030 0.00003 -0.00027 2.66252 R4 1.83247 -0.00002 0.00003 -0.00003 -0.00000 1.83247 R5 2.59737 0.00064 0.00018 0.00020 0.00038 2.59775 R6 1.91725 0.00005 -0.00003 -0.00007 -0.00010 1.91714 R7 1.91042 0.00016 0.00015 -0.00009 0.00006 1.91048 R8 2.81546 0.00008 0.00009 0.00021 0.00030 2.81576 R9 2.65132 -0.00026 0.00026 -0.00075 -0.00049 2.65083 R10 2.50890 0.00001 0.00007 -0.00006 0.00002 2.50891 R11 2.52635 -0.00003 0.00011 -0.00023 -0.00013 2.52623 R12 2.53326 -0.00003 0.00007 0.00002 0.00009 2.53335 R13 2.54890 0.00007 0.00001 0.00015 0.00016 2.54906 R14 2.51456 -0.00011 -0.00003 -0.00030 -0.00033 2.51423 R15 2.90955 -0.00011 0.00043 -0.00015 0.00027 2.90983 R16 2.08479 0.00000 -0.00024 -0.00002 -0.00026 2.08452 R17 2.08166 0.00001 0.00015 0.00000 0.00015 2.08180 R18 2.83329 0.00014 0.00000 0.00021 0.00021 2.83350 R19 2.07076 0.00003 -0.00046 0.00005 -0.00040 2.07035 R20 2.06691 0.00006 0.00079 -0.00018 0.00061 2.06752 R21 2.85209 0.00003 -0.00042 0.00001 -0.00041 2.85167 R22 2.07093 -0.00002 -0.00005 0.00010 0.00004 2.07097 R23 2.06672 -0.00001 0.00031 -0.00017 0.00014 2.06686 R24 2.83597 0.00001 -0.00016 -0.00006 -0.00021 2.83576 R25 2.07000 0.00000 -0.00004 -0.00002 -0.00006 2.06995 R26 2.07065 0.00002 -0.00004 0.00004 0.00000 2.07065 R27 2.06088 0.00001 0.00001 0.00003 0.00004 2.06092 R28 2.82951 -0.00001 -0.00029 0.00001 -0.00029 2.82923 R29 2.06817 -0.00005 -0.00004 0.00001 -0.00003 2.06814 R30 2.07129 0.00005 -0.00011 0.00016 0.00005 2.07134 R31 2.06077 0.00002 0.00029 -0.00014 0.00014 2.06092 R32 2.67672 -0.00013 -0.00044 0.00002 -0.00043 2.67629 R33 2.59031 0.00013 -0.00048 0.00076 0.00028 2.59059 R34 2.63498 0.00010 0.00015 0.00024 0.00039 2.63537 R35 2.04418 0.00006 -0.00020 0.00003 -0.00017 2.04401 R36 2.06198 0.00005 -0.00035 0.00001 -0.00034 2.06164 A1 1.58897 0.00003 -0.00017 0.00003 -0.00014 1.58883 A2 1.90434 0.00001 0.00010 0.00021 0.00030 1.90465 A3 1.97405 0.00001 0.00096 0.00010 0.00104 1.97509 A4 2.07727 -0.00002 0.00042 -0.00013 0.00027 2.07754 A5 1.97837 0.00009 0.00140 0.00021 0.00158 1.97995 A6 2.15814 0.00004 0.00031 -0.00065 -0.00034 2.15780 A7 2.12797 -0.00002 0.00001 0.00069 0.00070 2.12867 A8 1.99660 -0.00002 -0.00027 -0.00000 -0.00027 1.99633 A9 2.06460 0.00001 0.00001 0.00003 0.00004 2.06464 A10 2.02396 -0.00004 0.00026 -0.00012 0.00013 2.02410 A11 1.83905 -0.00007 0.00048 -0.00035 0.00013 1.83918 A12 1.95668 0.00001 0.00057 0.00073 0.00130 1.95799 A13 1.96286 -0.00002 -0.00016 -0.00046 -0.00062 1.96224 A14 1.91539 0.00009 -0.00087 0.00047 -0.00041 1.91498 A15 1.91368 0.00002 -0.00017 -0.00025 -0.00042 1.91325 A16 1.87610 -0.00003 0.00010 -0.00013 -0.00003 1.87607 A17 1.98393 0.00021 -0.00083 0.00063 -0.00020 1.98373 A18 1.89033 -0.00017 -0.00025 -0.00130 -0.00155 1.88878 A19 1.88909 0.00008 0.00058 0.00124 0.00182 1.89092 A20 1.92611 0.00000 -0.00010 0.00037 0.00027 1.92638 A21 1.91307 -0.00016 0.00083 -0.00065 0.00019 1.91326 A22 1.85661 0.00002 -0.00019 -0.00036 -0.00054 1.85606 A23 1.96646 0.00009 0.00022 0.00016 0.00038 1.96685 A24 1.84720 0.00002 -0.00014 0.00015 0.00001 1.84721 A25 1.86036 -0.00008 0.00043 -0.00093 -0.00049 1.85986 A26 1.98141 -0.00011 -0.00123 0.00045 -0.00078 1.98063 A27 1.92913 0.00007 0.00090 0.00009 0.00099 1.93012 A28 1.87209 0.00000 -0.00014 -0.00002 -0.00017 1.87192 A29 1.92145 0.00001 -0.00001 -0.00002 -0.00003 1.92142 A30 1.91752 0.00002 -0.00006 -0.00004 -0.00009 1.91743 A31 1.93284 0.00002 0.00001 0.00015 0.00015 1.93300 A32 1.86339 -0.00002 0.00016 -0.00003 0.00013 1.86353 A33 1.91553 -0.00001 -0.00002 0.00008 0.00006 1.91560 A34 1.91184 -0.00003 -0.00008 -0.00015 -0.00023 1.91160 A35 1.94128 0.00013 0.00051 0.00081 0.00132 1.94260 A36 1.94504 0.00003 0.00017 -0.00003 0.00014 1.94518 A37 1.92292 -0.00012 -0.00099 -0.00023 -0.00122 1.92170 A38 1.88666 -0.00008 -0.00013 -0.00063 -0.00076 1.88590 A39 1.88732 0.00001 0.00026 -0.00005 0.00021 1.88753 A40 1.87842 0.00002 0.00019 0.00010 0.00029 1.87871 A41 2.18531 0.00001 -0.00020 0.00008 -0.00012 2.18519 A42 2.05630 0.00001 0.00022 0.00004 0.00027 2.05656 A43 2.04154 -0.00001 -0.00002 -0.00013 -0.00015 2.04138 A44 2.02858 0.00012 0.00075 -0.00044 0.00031 2.02889 A45 2.14055 -0.00014 -0.00075 0.00050 -0.00025 2.14030 A46 2.11277 0.00002 0.00004 -0.00002 0.00002 2.11279 A47 2.09413 0.00054 0.00131 0.00143 0.00276 2.09689 A48 1.92553 -0.00000 0.00017 0.00004 0.00021 1.92574 A49 2.26346 -0.00054 -0.00155 -0.00147 -0.00300 2.26046 A50 2.10080 0.00037 0.00217 0.00057 0.00275 2.10355 A51 1.94891 0.00002 0.00014 -0.00007 0.00008 1.94899 A52 2.23333 -0.00040 -0.00239 -0.00050 -0.00287 2.23046 A53 2.11735 0.00017 -0.00036 0.00073 0.00037 2.11773 A54 2.15562 -0.00015 0.00014 -0.00056 -0.00042 2.15520 A55 2.01017 -0.00001 0.00021 -0.00016 0.00005 2.01022 A56 1.96476 -0.00003 0.00013 -0.00000 0.00012 1.96488 A57 2.17389 -0.00003 -0.00014 -0.00025 -0.00040 2.17349 A58 2.14453 0.00006 0.00003 0.00026 0.00028 2.14482 A59 2.16761 0.00003 -0.00030 0.00014 -0.00015 2.16746 A60 2.01490 0.00001 0.00042 -0.00006 0.00036 2.01526 A61 2.10052 -0.00004 -0.00008 -0.00013 -0.00021 2.10031 D1 -3.13422 -0.00004 0.00302 -0.00026 0.00284 -3.13138 D2 -0.00332 -0.00003 0.00061 -0.00065 -0.00005 -0.00336 D3 0.00144 0.00004 -0.00067 0.00053 -0.00013 0.00131 D4 -3.13927 0.00001 0.00068 -0.00017 0.00051 -3.13876 D5 -3.10945 0.00002 -0.00381 -0.00118 -0.00499 -3.11443 D6 1.09107 -0.00006 -0.00336 -0.00192 -0.00529 1.08578 D7 -1.02547 -0.00002 -0.00380 -0.00195 -0.00575 -1.03122 D8 0.13397 -0.00005 -0.00286 0.00001 -0.00286 0.13111 D9 -3.06155 -0.00001 -0.00206 0.00081 -0.00125 -3.06280 D10 2.52232 0.00008 0.00111 0.00031 0.00143 2.52375 D11 -0.67319 0.00013 0.00191 0.00112 0.00304 -0.67015 D12 1.29003 0.00008 0.00202 -0.00309 -0.00107 1.28896 D13 -2.81811 0.00002 0.00051 -0.00231 -0.00180 -2.81990 D14 -0.82883 -0.00001 0.00048 -0.00268 -0.00220 -0.83103 D15 -1.81661 0.00003 0.00005 -0.00441 -0.00436 -1.82097 D16 0.35844 -0.00003 -0.00145 -0.00363 -0.00509 0.35335 D17 2.34772 -0.00006 -0.00148 -0.00400 -0.00549 2.34223 D18 0.04641 0.00001 0.00060 -0.00159 -0.00099 0.04542 D19 -3.11242 -0.00003 -0.00192 -0.00147 -0.00339 -3.11581 D20 -3.12775 0.00005 0.00243 -0.00035 0.00209 -3.12566 D21 -0.00340 0.00002 -0.00008 -0.00023 -0.00031 -0.00371 D22 3.11044 0.00000 0.00237 0.00091 0.00328 3.11372 D23 -0.03202 0.00003 0.00105 0.00160 0.00265 -0.02936 D24 0.00080 -0.00004 0.00057 -0.00028 0.00027 0.00107 D25 3.14153 -0.00001 -0.00076 0.00041 -0.00035 3.14117 D26 0.01605 -0.00000 -0.00007 0.00086 0.00079 0.01683 D27 -3.13642 -0.00001 0.00019 0.00011 0.00031 -3.13611 D28 3.12761 0.00003 0.00080 0.00036 0.00115 3.12876 D29 0.03901 -0.00001 0.00003 -0.00045 -0.00042 0.03859 D30 -0.03990 0.00001 -0.00035 0.00006 -0.00028 -0.04018 D31 3.11248 0.00002 -0.00061 0.00080 0.00019 3.11267 D32 0.00882 0.00001 0.00085 -0.00145 -0.00060 0.00822 D33 -3.11382 -0.00004 -0.00209 0.00164 -0.00044 -3.11426 D34 3.14062 -0.00005 0.00380 -0.00496 -0.00116 3.13946 D35 -0.99521 -0.00002 0.00290 -0.00500 -0.00210 -0.99731 D36 1.01090 -0.00004 0.00285 -0.00545 -0.00259 1.00830 D37 -1.03265 -0.00002 0.00430 -0.00404 0.00025 -1.03240 D38 1.11470 0.00000 0.00340 -0.00409 -0.00069 1.11401 D39 3.12081 -0.00002 0.00335 -0.00453 -0.00118 3.11962 D40 1.02428 0.00000 0.00380 -0.00407 -0.00027 1.02400 D41 -3.11156 0.00003 0.00290 -0.00411 -0.00121 -3.11277 D42 -1.10545 0.00001 0.00285 -0.00456 -0.00171 -1.10715 D43 1.30327 -0.00001 0.04625 0.01348 0.05973 1.36301 D44 -1.82529 -0.00003 0.04926 0.01395 0.06321 -1.76208 D45 -0.82435 0.00005 0.04726 0.01444 0.06170 -0.76265 D46 2.33027 0.00004 0.05026 0.01491 0.06517 2.39545 D47 -2.86353 0.00012 0.04705 0.01504 0.06209 -2.80144 D48 0.29109 0.00011 0.05005 0.01551 0.06556 0.35665 D49 -2.52327 0.00004 -0.00520 0.00610 0.00090 -2.52237 D50 0.60831 0.00008 -0.00579 0.00744 0.00165 0.60996 D51 1.66042 0.00003 -0.00428 0.00545 0.00117 1.66160 D52 -1.49119 0.00006 -0.00486 0.00678 0.00192 -1.48926 D53 -0.44399 0.00005 -0.00389 0.00510 0.00121 -0.44278 D54 2.68759 0.00008 -0.00447 0.00643 0.00196 2.68954 D55 2.15235 0.00002 0.00013 0.00155 0.00168 2.15403 D56 -0.99921 0.00001 0.00037 0.00087 0.00124 -0.99797 D57 -2.08348 0.00002 0.00029 0.00148 0.00177 -2.08171 D58 1.04814 0.00001 0.00053 0.00080 0.00133 1.04947 D59 0.03081 0.00001 0.00015 0.00137 0.00152 0.03232 D60 -3.12075 -0.00000 0.00039 0.00068 0.00108 -3.11967 D61 -1.02591 0.00000 -0.01148 0.00208 -0.00940 -1.03531 D62 2.13600 0.00004 -0.00857 0.00194 -0.00663 2.12938 D63 1.08075 0.00001 -0.01118 0.00181 -0.00937 1.07139 D64 -2.04052 0.00005 -0.00827 0.00166 -0.00660 -2.04712 D65 -3.11853 -0.00002 -0.01148 0.00177 -0.00971 -3.12824 D66 0.04338 0.00002 -0.00857 0.00162 -0.00694 0.03644 D67 -0.01716 -0.00000 -0.00100 -0.00036 -0.00136 -0.01852 D68 3.13366 -0.00003 -0.00046 -0.00158 -0.00205 3.13161 D69 3.06797 0.00005 -0.00015 0.00047 0.00033 3.06830 D70 -0.06439 0.00002 0.00040 -0.00076 -0.00036 -0.06475 D71 0.00430 0.00002 -0.00041 0.00061 0.00020 0.00450 D72 3.12703 -0.00001 -0.00308 0.00076 -0.00234 3.12469 D73 3.13386 0.00004 -0.00323 0.00019 -0.00299 3.13087 D74 -0.02660 0.00001 -0.00590 0.00034 -0.00553 -0.03212 D75 -3.09188 -0.00005 -0.00032 0.00051 0.00019 -3.09169 D76 0.02987 -0.00000 0.00276 -0.00273 0.00003 0.02991 D77 0.04025 -0.00002 -0.00087 0.00178 0.00090 0.04116 D78 -3.12118 0.00003 0.00221 -0.00146 0.00074 -3.12043 Item Value Threshold Converged? Maximum Force 0.000643 0.002500 YES RMS Force 0.000109 0.001667 YES Maximum Displacement 0.146980 0.010000 NO RMS Displacement 0.032111 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.721299 0.000000 3 N 6.788196 9.100046 0.000000 4 N 2.520600 5.900113 4.276779 0.000000 5 N 7.038443 8.913366 2.305834 4.816914 0.000000 6 N 5.820994 7.765826 4.123813 4.246494 2.384456 7 C 3.519268 1.408946 7.973160 4.624437 7.740600 8 C 2.820559 2.346646 7.271961 3.759692 7.479372 9 C 3.955159 7.201668 2.945284 1.490036 3.781509 10 C 8.165520 9.442890 4.734810 6.413839 2.431492 11 C 4.047025 5.047477 4.225976 2.518451 4.791470 12 C 6.862318 8.577521 3.532099 4.967426 1.336821 13 C 6.132163 8.428198 1.374670 3.743789 1.340590 14 C 1.751888 3.713385 6.133015 2.295027 6.430698 15 C 2.572498 4.719547 4.775300 1.402760 5.228155 16 C 4.783972 7.483638 2.448461 2.496454 2.400347 17 C 1.692638 6.001082 5.395330 1.327660 5.790581 18 C 4.679943 7.182208 3.663589 2.960154 2.704569 19 H 5.363325 0.969699 9.658919 6.563966 9.262371 20 H 7.778397 9.882872 1.014508 5.275305 2.385952 21 H 6.686993 9.406007 1.010985 4.182961 3.162660 22 H 3.185705 2.091794 8.373014 4.739301 8.032784 23 H 3.920946 2.093589 7.393944 4.493906 6.942133 24 H 2.953098 2.546328 8.102326 4.373744 8.452336 25 H 3.720808 2.552750 7.096544 4.105335 7.433685 26 H 4.183713 7.974019 3.422403 2.076660 4.361015 27 H 4.533969 7.414654 2.574810 2.084604 3.993720 28 H 8.171788 8.930298 5.421451 6.636350 3.170226 29 H 8.536422 10.082345 5.397558 6.902815 3.144229 30 H 8.953580 10.141995 4.668118 7.026044 2.516687 31 H 4.627573 5.552421 3.630105 2.835500 3.834945 32 H 4.611371 5.888736 3.905281 2.852143 4.985412 33 H 4.408331 4.318896 5.171792 3.415189 5.601235 34 H 2.471970 6.998621 5.588263 2.119486 5.988163 35 H 3.888339 6.669707 4.589518 2.706250 3.794640 6 7 8 9 10 6 N 0.000000 7 C 6.491084 0.000000 8 C 6.564251 1.539815 0.000000 9 C 3.796195 5.937283 5.114796 0.000000 10 C 2.430428 8.323069 8.502473 5.713251 0.000000 11 C 4.812415 4.106989 3.242786 2.989418 6.370053 12 C 1.348905 7.377345 7.363742 4.213451 1.500619 13 C 2.751042 7.223639 6.731437 2.550657 3.664909 14 C 5.531921 2.544084 1.499426 3.714598 7.638881 15 C 4.695718 3.551422 2.596798 2.550157 6.692813 16 C 2.408335 6.194452 5.695932 1.509041 4.205823 17 C 4.821287 4.695827 3.919456 2.465238 7.166146 18 C 1.330472 5.844026 5.677737 2.558150 3.638705 19 H 7.977102 1.954697 3.212689 7.834323 9.549507 20 H 4.582557 8.794279 8.148413 3.952850 4.668985 21 H 4.726282 8.259027 7.415377 2.764157 5.576222 22 H 6.516879 1.103082 2.175797 6.109966 8.493151 23 H 5.694205 1.101643 2.173456 5.637908 7.369103 24 H 7.518851 2.150863 1.095584 5.787330 9.536473 25 H 6.822582 2.151352 1.094083 5.288604 8.559909 26 H 4.321995 6.682048 5.822080 1.095909 6.267617 27 H 4.528492 6.264488 5.277972 1.093733 6.162237 28 H 2.712101 7.894835 8.246562 6.152485 1.095368 29 H 2.728750 8.912470 9.141755 6.195031 1.095739 30 H 3.343724 9.070017 9.167238 6.184408 1.090590 31 H 3.966383 4.555517 3.999697 2.936825 5.325489 32 H 5.428556 5.037636 3.971920 3.000014 6.861042 33 H 5.532784 3.614866 2.827947 4.063870 6.964234 34 H 4.997684 5.680809 4.967345 2.727298 7.348831 35 H 2.051485 5.283184 5.194369 2.796406 4.480790 11 12 13 14 15 11 C 0.000000 12 C 5.119207 0.000000 13 C 3.948054 2.298531 0.000000 14 C 2.576134 6.369963 5.567234 0.000000 15 C 1.497163 5.349352 4.287540 1.370880 0.000000 16 C 3.362136 2.705453 1.416234 4.416280 3.242760 17 C 3.687154 5.760110 4.779564 2.457863 2.295217 18 C 3.942369 2.271917 2.372975 4.481844 3.596528 19 H 5.734131 8.808818 8.897810 4.465678 5.431379 20 H 5.027516 3.719286 2.004028 7.069836 5.708929 21 H 4.488342 4.307735 2.064170 6.190470 4.857907 22 H 4.776462 7.551748 7.522516 2.796579 3.930033 23 H 3.743167 6.516383 6.567879 2.790778 3.421730 24 H 4.125450 8.361855 7.627529 2.142986 3.368686 25 H 2.885117 7.448211 6.696701 2.132388 2.764144 26 H 4.011900 4.783638 3.144607 4.352881 3.375909 27 H 2.737744 4.694088 2.681644 4.005684 2.731726 28 H 6.367041 2.140298 4.310408 7.546705 6.722249 29 H 7.180284 2.137696 4.292574 8.212500 7.329365 30 H 6.770899 2.144998 3.855731 8.318882 7.274546 31 H 1.094413 4.134067 3.179003 3.295998 2.151691 32 H 1.096106 5.567371 3.992551 3.274923 2.154807 33 H 1.090591 5.842134 4.898423 2.713105 2.133872 34 H 4.622272 5.949881 4.980388 3.528036 3.316435 35 H 4.110336 3.246886 3.381613 3.981072 3.388506 16 17 18 19 20 16 C 0.000000 17 C 3.418226 0.000000 18 C 1.394575 3.541482 0.000000 19 H 7.973088 6.635533 7.528994 0.000000 20 H 3.308913 6.396160 4.375075 10.407470 0.000000 21 H 2.731830 5.203305 4.059984 10.029749 1.693337 22 H 6.369133 4.519533 5.860515 2.367157 9.230389 23 H 5.644579 4.769919 5.205758 2.351021 8.150304 24 H 6.540323 4.301487 6.562507 3.454394 9.009653 25 H 5.841826 4.555177 5.987505 3.447191 7.911579 26 H 2.190011 2.522259 3.089433 8.617648 4.386304 27 H 2.152721 3.207410 3.411088 8.113899 3.568361 28 H 4.683505 7.374881 3.956632 8.945237 5.416940 29 H 4.702659 7.499850 3.981778 10.154575 5.346246 30 H 4.706554 7.889574 4.415141 10.277945 4.372196 31 H 2.796381 4.064935 3.298012 6.105943 4.345816 32 H 3.613891 4.068124 4.506566 6.640992 4.687360 33 H 4.369964 4.428921 4.788580 5.011705 5.893359 34 H 3.641018 1.081643 3.738067 7.596714 6.568992 35 H 2.161497 2.910411 1.090972 6.999236 5.377409 21 22 23 24 25 21 H 0.000000 22 H 8.613270 0.000000 23 H 7.795295 1.777884 0.000000 24 H 8.146562 2.508192 3.064533 0.000000 25 H 7.284562 3.066575 2.504412 1.752701 0.000000 26 H 2.974982 6.725792 6.477797 6.366794 6.102552 27 H 2.282316 6.596483 5.986067 5.927126 5.245096 28 H 6.303968 8.083490 6.882254 9.304110 8.292051 29 H 6.138165 8.961140 7.991203 10.142439 9.303203 30 H 5.558446 9.330299 8.102976 10.214255 9.118178 31 H 4.109231 5.176542 3.946033 4.981665 3.704456 32 H 4.018209 5.716038 4.776990 4.693605 3.507252 33 H 5.493158 4.474117 3.275949 3.728262 2.177934 34 H 5.281917 5.388961 5.746352 5.276964 5.631140 35 H 4.854255 5.128170 4.761756 5.999468 5.687796 26 27 28 29 30 26 H 0.000000 27 H 1.763032 0.000000 28 H 6.814227 6.611252 0.000000 29 H 6.600036 6.762755 1.758742 0.000000 30 H 6.747540 6.475106 1.787956 1.785744 0.000000 31 H 4.031327 2.803791 5.318450 6.179767 5.699442 32 H 3.930306 2.364986 6.984485 7.689007 7.135057 33 H 5.070580 3.804285 6.810872 7.822713 7.356657 34 H 2.343441 3.571089 7.670847 7.547815 8.082230 35 H 3.191185 3.790731 4.660712 4.700876 5.356898 31 32 33 34 35 31 H 0.000000 32 H 1.772775 0.000000 33 H 1.769357 1.765057 0.000000 34 H 4.895556 4.903032 5.442176 0.000000 35 H 3.687038 4.787383 4.882886 3.092460 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.727542 -1.228836 -1.340630 2 8 0 4.841725 2.470000 0.693948 3 7 0 -3.332752 -1.396577 1.712942 4 7 0 0.514157 -1.449531 -0.155032 5 7 0 -3.846820 0.490947 0.492344 6 7 0 -2.545183 1.237322 -1.360841 7 6 0 3.763159 1.835075 0.046881 8 6 0 3.628728 0.461490 0.729686 9 6 0 -0.895955 -1.844406 0.120406 10 6 0 -4.499622 2.514936 -0.686414 11 6 0 0.678193 -0.088388 1.957544 12 6 0 -3.577634 1.345800 -0.499551 13 6 0 -3.025521 -0.553319 0.671672 14 6 0 2.516937 -0.379064 0.176816 15 6 0 1.261697 -0.605274 0.679324 16 6 0 -1.874686 -0.724727 -0.135740 17 6 0 1.155953 -1.850268 -1.245990 18 6 0 -1.720874 0.213204 -1.156263 19 1 0 4.959357 3.356771 0.319628 20 1 0 -4.224549 -1.185106 2.147919 21 1 0 -3.160852 -2.387405 1.609016 22 1 0 3.947076 1.697979 -1.032086 23 1 0 2.820472 2.395060 0.153542 24 1 0 4.586135 -0.062804 0.635929 25 1 0 3.469749 0.623157 1.800016 26 1 0 -1.081854 -2.735154 -0.490354 27 1 0 -0.933516 -2.155883 1.168177 28 1 0 -3.934015 3.451703 -0.637547 29 1 0 -4.956832 2.473166 -1.681330 30 1 0 -5.281211 2.516132 0.074180 31 1 0 -0.232233 0.490423 1.773580 32 1 0 0.428170 -0.905938 2.643510 33 1 0 1.396030 0.558962 2.462557 34 1 0 0.709590 -2.503778 -1.983307 35 1 0 -0.874042 0.148614 -1.841042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6144803 0.1961949 0.1785076 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1436.9979333507 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70556930 A.U. after 12 cycles Convg = 0.2836D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000383067 RMS 0.000070079 Step number 24 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 1.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00030 0.00201 0.00261 0.00656 0.01016 Eigenvalues --- 0.01177 0.01247 0.01431 0.01480 0.01514 Eigenvalues --- 0.01691 0.01831 0.01958 0.02034 0.02081 Eigenvalues --- 0.02220 0.02250 0.02272 0.02622 0.03053 Eigenvalues --- 0.03514 0.04123 0.04819 0.05443 0.05491 Eigenvalues --- 0.05649 0.06020 0.06593 0.07288 0.07430 Eigenvalues --- 0.07526 0.07733 0.09626 0.10271 0.11086 Eigenvalues --- 0.13010 0.13370 0.13674 0.15660 0.15853 Eigenvalues --- 0.15965 0.16002 0.16020 0.16045 0.16054 Eigenvalues --- 0.16119 0.16285 0.16344 0.16896 0.19553 Eigenvalues --- 0.22074 0.22514 0.22721 0.23146 0.23979 Eigenvalues --- 0.24327 0.24994 0.25050 0.25189 0.25305 Eigenvalues --- 0.25607 0.27142 0.27539 0.28762 0.31611 Eigenvalues --- 0.32744 0.33798 0.34009 0.34290 0.34447 Eigenvalues --- 0.34519 0.34536 0.34572 0.34670 0.34699 Eigenvalues --- 0.34711 0.34727 0.34786 0.34918 0.35084 Eigenvalues --- 0.35901 0.36140 0.38586 0.40970 0.42113 Eigenvalues --- 0.42381 0.44060 0.44457 0.46791 0.50603 Eigenvalues --- 0.51279 0.51801 0.52696 0.52994 0.54512 Eigenvalues --- 0.56456 0.61205 0.62517 0.702211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.365 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.73610 -0.61578 -0.11924 -0.03861 0.25392 DIIS coeff's: -0.40814 0.08143 0.11033 Cosine: 0.644 > 0.500 Length: 2.512 GDIIS step was calculated using 8 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.03926250 RMS(Int)= 0.00077890 Iteration 2 RMS(Cart)= 0.00114095 RMS(Int)= 0.00001997 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001996 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.31059 -0.00038 -0.00082 -0.00109 -0.00191 3.30868 R2 3.19862 -0.00010 0.00008 -0.00006 0.00001 3.19863 R3 2.66252 0.00018 -0.00013 0.00028 0.00014 2.66267 R4 1.83247 -0.00003 0.00001 -0.00005 -0.00004 1.83243 R5 2.59775 0.00035 -0.00033 0.00065 0.00033 2.59808 R6 1.91714 0.00004 -0.00012 0.00006 -0.00006 1.91708 R7 1.91048 0.00006 -0.00009 0.00007 -0.00002 1.91047 R8 2.81576 -0.00000 -0.00011 0.00036 0.00025 2.81601 R9 2.65083 -0.00027 -0.00023 -0.00051 -0.00073 2.65010 R10 2.50891 0.00007 0.00011 0.00013 0.00023 2.50915 R11 2.52623 -0.00005 -0.00017 -0.00003 -0.00020 2.52602 R12 2.53335 -0.00007 0.00020 -0.00009 0.00011 2.53346 R13 2.54906 0.00005 0.00012 0.00012 0.00024 2.54930 R14 2.51423 -0.00001 -0.00016 -0.00004 -0.00020 2.51402 R15 2.90983 -0.00011 0.00057 -0.00043 0.00015 2.90997 R16 2.08452 -0.00004 -0.00034 -0.00017 -0.00051 2.08402 R17 2.08180 0.00001 0.00009 0.00014 0.00023 2.08203 R18 2.83350 0.00012 0.00012 0.00014 0.00026 2.83376 R19 2.07035 0.00007 -0.00045 0.00021 -0.00024 2.07012 R20 2.06752 -0.00008 0.00037 -0.00014 0.00023 2.06775 R21 2.85167 0.00010 -0.00012 -0.00008 -0.00020 2.85148 R22 2.07097 -0.00002 0.00007 -0.00009 -0.00002 2.07095 R23 2.06686 -0.00006 0.00013 -0.00019 -0.00006 2.06680 R24 2.83576 0.00006 -0.00006 0.00005 -0.00001 2.83575 R25 2.06995 0.00002 -0.00003 0.00001 -0.00002 2.06992 R26 2.07065 0.00003 0.00001 0.00004 0.00005 2.07070 R27 2.06092 0.00001 0.00002 0.00001 0.00003 2.06095 R28 2.82923 0.00004 -0.00018 -0.00000 -0.00019 2.82904 R29 2.06814 -0.00001 0.00002 -0.00003 -0.00001 2.06813 R30 2.07134 0.00004 -0.00001 0.00008 0.00007 2.07141 R31 2.06092 -0.00000 0.00007 0.00009 0.00016 2.06108 R32 2.67629 0.00002 -0.00014 -0.00006 -0.00019 2.67610 R33 2.59059 0.00016 0.00019 0.00016 0.00035 2.59094 R34 2.63537 0.00000 0.00021 0.00002 0.00024 2.63560 R35 2.04401 0.00012 -0.00004 0.00006 0.00002 2.04403 R36 2.06164 0.00018 -0.00014 0.00020 0.00006 2.06169 A1 1.58883 0.00011 -0.00001 0.00027 0.00026 1.58910 A2 1.90465 -0.00003 0.00023 -0.00035 -0.00012 1.90452 A3 1.97509 -0.00004 0.00050 -0.00083 -0.00020 1.97488 A4 2.07754 0.00004 0.00076 -0.00118 -0.00030 2.07724 A5 1.97995 0.00002 0.00106 -0.00111 0.00010 1.98005 A6 2.15780 0.00005 -0.00020 0.00021 0.00000 2.15780 A7 2.12867 -0.00010 0.00045 -0.00034 0.00011 2.12877 A8 1.99633 0.00004 -0.00019 0.00013 -0.00006 1.99627 A9 2.06464 -0.00001 0.00003 0.00006 0.00009 2.06472 A10 2.02410 -0.00008 0.00001 -0.00009 -0.00009 2.02401 A11 1.83918 -0.00012 0.00002 -0.00027 -0.00025 1.83893 A12 1.95799 -0.00000 0.00123 -0.00065 0.00058 1.95857 A13 1.96224 0.00002 -0.00046 0.00052 0.00006 1.96230 A14 1.91498 0.00007 -0.00050 -0.00020 -0.00071 1.91427 A15 1.91325 0.00008 -0.00040 0.00099 0.00059 1.91385 A16 1.87607 -0.00004 0.00007 -0.00035 -0.00028 1.87579 A17 1.98373 0.00007 -0.00090 0.00017 -0.00073 1.98300 A18 1.88878 -0.00001 -0.00083 0.00066 -0.00017 1.88861 A19 1.89092 0.00001 0.00146 -0.00039 0.00107 1.89198 A20 1.92638 0.00000 0.00050 0.00041 0.00091 1.92729 A21 1.91326 -0.00007 0.00031 -0.00065 -0.00034 1.91292 A22 1.85606 -0.00000 -0.00051 -0.00023 -0.00074 1.85532 A23 1.96685 -0.00001 0.00043 -0.00045 -0.00002 1.96683 A24 1.84721 0.00001 -0.00002 -0.00000 -0.00002 1.84719 A25 1.85986 -0.00001 -0.00022 0.00003 -0.00019 1.85967 A26 1.98063 -0.00000 -0.00064 0.00036 -0.00028 1.98036 A27 1.93012 0.00001 0.00069 -0.00025 0.00044 1.93056 A28 1.87192 0.00000 -0.00028 0.00033 0.00005 1.87197 A29 1.92142 0.00003 -0.00001 0.00010 0.00009 1.92151 A30 1.91743 0.00003 -0.00011 0.00010 -0.00001 1.91742 A31 1.93300 0.00000 0.00016 -0.00006 0.00010 1.93309 A32 1.86353 -0.00003 0.00004 -0.00009 -0.00005 1.86348 A33 1.91560 -0.00001 0.00005 0.00004 0.00009 1.91569 A34 1.91160 -0.00002 -0.00013 -0.00009 -0.00022 1.91138 A35 1.94260 0.00002 0.00080 -0.00017 0.00063 1.94323 A36 1.94518 0.00004 0.00028 0.00011 0.00039 1.94557 A37 1.92170 -0.00001 -0.00092 0.00018 -0.00074 1.92096 A38 1.88590 -0.00004 -0.00064 -0.00009 -0.00073 1.88517 A39 1.88753 -0.00000 0.00010 -0.00001 0.00009 1.88762 A40 1.87871 -0.00001 0.00037 -0.00004 0.00033 1.87905 A41 2.18519 0.00005 0.00001 -0.00000 0.00000 2.18519 A42 2.05656 -0.00005 0.00017 -0.00008 0.00009 2.05665 A43 2.04138 -0.00000 -0.00018 0.00009 -0.00009 2.04129 A44 2.02889 0.00001 0.00011 -0.00011 0.00000 2.02889 A45 2.14030 -0.00003 -0.00002 0.00010 0.00008 2.14038 A46 2.11279 0.00002 -0.00003 -0.00005 -0.00008 2.11272 A47 2.09689 0.00023 0.00129 0.00119 0.00244 2.09933 A48 1.92574 -0.00004 0.00017 0.00003 0.00019 1.92593 A49 2.26046 -0.00020 -0.00143 -0.00122 -0.00269 2.25777 A50 2.10355 0.00004 0.00194 0.00034 0.00227 2.10581 A51 1.94899 -0.00001 -0.00001 -0.00006 -0.00006 1.94893 A52 2.23046 -0.00003 -0.00194 -0.00026 -0.00221 2.22825 A53 2.11773 0.00015 -0.00005 0.00060 0.00056 2.11829 A54 2.15520 -0.00012 0.00006 -0.00065 -0.00059 2.15462 A55 2.01022 -0.00003 -0.00001 0.00004 0.00003 2.01025 A56 1.96488 -0.00011 0.00004 -0.00037 -0.00033 1.96455 A57 2.17349 0.00005 -0.00011 0.00016 0.00005 2.17354 A58 2.14482 0.00006 0.00007 0.00021 0.00028 2.14510 A59 2.16746 0.00005 0.00000 0.00004 0.00004 2.16750 A60 2.01526 -0.00002 0.00015 0.00007 0.00022 2.01548 A61 2.10031 -0.00003 -0.00015 -0.00009 -0.00024 2.10007 D1 -3.13138 -0.00004 0.00381 -0.00001 0.00377 -3.12761 D2 -0.00336 -0.00005 -0.00040 -0.00004 -0.00044 -0.00380 D3 0.00131 0.00006 0.00014 0.00035 0.00049 0.00180 D4 -3.13876 0.00002 0.00081 0.00012 0.00093 -3.13783 D5 -3.11443 -0.00003 -0.00520 -0.00243 -0.00763 -3.12206 D6 1.08578 -0.00004 -0.00527 -0.00166 -0.00693 1.07884 D7 -1.03122 0.00000 -0.00593 -0.00111 -0.00704 -1.03826 D8 0.13111 0.00003 -0.00121 0.00193 0.00077 0.13188 D9 -3.06280 0.00004 0.00016 0.00076 0.00097 -3.06183 D10 2.52375 0.00007 0.00280 -0.00244 0.00031 2.52407 D11 -0.67015 0.00007 0.00417 -0.00361 0.00052 -0.66964 D12 1.28896 0.00000 -0.00009 -0.00291 -0.00301 1.28595 D13 -2.81990 0.00000 -0.00064 -0.00274 -0.00338 -2.82328 D14 -0.83103 0.00000 -0.00106 -0.00235 -0.00342 -0.83445 D15 -1.82097 -0.00001 -0.00220 -0.00283 -0.00504 -1.82601 D16 0.35335 -0.00001 -0.00275 -0.00266 -0.00541 0.34794 D17 2.34223 -0.00001 -0.00318 -0.00227 -0.00545 2.33678 D18 0.04542 -0.00001 -0.00142 -0.00052 -0.00193 0.04349 D19 -3.11581 0.00001 -0.00245 0.00063 -0.00183 -3.11763 D20 -3.12566 0.00000 0.00056 -0.00060 -0.00003 -3.12570 D21 -0.00371 0.00002 -0.00048 0.00055 0.00007 -0.00364 D22 3.11372 -0.00004 0.00209 -0.00065 0.00144 3.11516 D23 -0.02936 -0.00000 0.00142 -0.00042 0.00101 -0.02836 D24 0.00107 -0.00005 0.00016 -0.00058 -0.00042 0.00065 D25 3.14117 -0.00001 -0.00050 -0.00035 -0.00085 3.14032 D26 0.01683 -0.00001 0.00034 -0.00030 0.00004 0.01687 D27 -3.13611 -0.00001 0.00011 -0.00008 0.00004 -3.13607 D28 3.12876 0.00001 0.00088 -0.00070 0.00019 3.12894 D29 0.03859 0.00000 -0.00046 0.00044 -0.00002 0.03857 D30 -0.04018 0.00000 0.00023 -0.00044 -0.00021 -0.04039 D31 3.11267 0.00000 0.00045 -0.00066 -0.00021 3.11246 D32 0.00822 0.00002 -0.00070 0.00109 0.00039 0.00861 D33 -3.11426 -0.00003 -0.00073 -0.00044 -0.00117 -3.11543 D34 3.13946 -0.00002 -0.00049 -0.00279 -0.00328 3.13618 D35 -0.99731 0.00002 -0.00107 -0.00166 -0.00273 -1.00004 D36 1.00830 0.00001 -0.00134 -0.00179 -0.00314 1.00517 D37 -1.03240 -0.00006 0.00071 -0.00383 -0.00312 -1.03552 D38 1.11401 -0.00002 0.00013 -0.00270 -0.00256 1.11145 D39 3.11962 -0.00002 -0.00014 -0.00283 -0.00297 3.11665 D40 1.02400 -0.00003 0.00026 -0.00379 -0.00352 1.02048 D41 -3.11277 0.00002 -0.00032 -0.00265 -0.00297 -3.11574 D42 -1.10715 0.00001 -0.00059 -0.00279 -0.00338 -1.11053 D43 1.36301 0.00003 0.06468 0.00616 0.07084 1.43385 D44 -1.76208 0.00004 0.06973 0.00618 0.07590 -1.68618 D45 -0.76265 -0.00000 0.06602 0.00487 0.07090 -0.69175 D46 2.39545 0.00001 0.07107 0.00489 0.07596 2.47141 D47 -2.80144 0.00005 0.06617 0.00530 0.07147 -2.72997 D48 0.35665 0.00006 0.07122 0.00532 0.07653 0.43319 D49 -2.52237 0.00004 -0.00380 0.00813 0.00432 -2.51804 D50 0.60996 0.00006 -0.00229 0.00721 0.00492 0.61488 D51 1.66160 0.00004 -0.00363 0.00819 0.00457 1.66616 D52 -1.48926 0.00006 -0.00211 0.00728 0.00517 -1.48410 D53 -0.44278 0.00003 -0.00332 0.00770 0.00437 -0.43841 D54 2.68954 0.00005 -0.00181 0.00678 0.00497 2.69452 D55 2.15403 0.00001 0.00103 0.00123 0.00227 2.15629 D56 -0.99797 0.00001 0.00083 0.00144 0.00227 -0.99570 D57 -2.08171 0.00001 0.00101 0.00124 0.00225 -2.07946 D58 1.04947 0.00000 0.00081 0.00144 0.00225 1.05172 D59 0.03232 0.00001 0.00087 0.00116 0.00203 0.03436 D60 -3.11967 0.00000 0.00067 0.00137 0.00203 -3.11764 D61 -1.03531 0.00003 -0.01045 0.00218 -0.00827 -1.04357 D62 2.12938 0.00001 -0.00925 0.00083 -0.00842 2.12095 D63 1.07139 0.00002 -0.01053 0.00203 -0.00849 1.06290 D64 -2.04712 0.00000 -0.00933 0.00068 -0.00865 -2.05576 D65 -3.12824 0.00003 -0.01049 0.00218 -0.00830 -3.13655 D66 0.03644 0.00001 -0.00929 0.00083 -0.00846 0.02798 D67 -0.01852 0.00003 -0.00000 0.00051 0.00050 -0.01801 D68 3.13161 0.00001 -0.00140 0.00136 -0.00004 3.13157 D69 3.06830 0.00003 0.00144 -0.00071 0.00072 3.06902 D70 -0.06475 0.00001 0.00004 0.00013 0.00017 -0.06458 D71 0.00450 0.00003 0.00056 -0.00026 0.00029 0.00480 D72 3.12469 0.00004 -0.00053 0.00099 0.00047 3.12516 D73 3.13087 0.00002 -0.00405 -0.00028 -0.00435 3.12652 D74 -0.03212 0.00004 -0.00514 0.00098 -0.00417 -0.03630 D75 -3.09169 -0.00005 -0.00085 -0.00009 -0.00094 -3.09263 D76 0.02991 0.00000 -0.00082 0.00152 0.00069 0.03060 D77 0.04116 -0.00003 0.00058 -0.00095 -0.00037 0.04079 D78 -3.12043 0.00002 0.00061 0.00065 0.00126 -3.11917 Item Value Threshold Converged? Maximum Force 0.000383 0.002500 YES RMS Force 0.000070 0.001667 YES Maximum Displacement 0.179643 0.010000 NO RMS Displacement 0.039290 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.751360 0.000000 3 N 6.787004 9.043329 0.000000 4 N 2.520427 5.887227 4.275509 0.000000 5 N 7.039443 8.852965 2.306032 4.816049 0.000000 6 N 5.825379 7.725649 4.124083 4.246962 2.384477 7 C 3.562391 1.409023 7.906747 4.606824 7.669997 8 C 2.821740 2.346542 7.263759 3.758889 7.471907 9 C 3.955225 7.177771 2.946003 1.490170 3.781642 10 C 8.168408 9.381665 4.734973 6.413472 2.431463 11 C 4.045834 4.993474 4.220806 2.519657 4.785789 12 C 6.865039 8.522702 3.532242 4.967151 1.336714 13 C 6.132528 8.375580 1.374843 3.742857 1.340647 14 C 1.750879 3.713111 6.128935 2.294815 6.428454 15 C 2.571931 4.695974 4.770483 1.402373 5.224267 16 C 4.785772 7.446577 2.448577 2.496464 2.400255 17 C 1.692644 6.010284 5.396235 1.327784 5.792804 18 C 4.684301 7.151412 3.663841 2.961045 2.704496 19 H 5.404953 0.969678 9.578611 6.545721 9.175276 20 H 7.777169 9.819398 1.014477 5.273980 2.385998 21 H 6.685848 9.358019 1.010976 4.181777 3.162780 22 H 3.247076 2.092051 8.295222 4.719873 7.931243 23 H 3.975393 2.093792 7.294072 4.464984 6.853152 24 H 2.931413 2.547237 8.119217 4.382605 8.452642 25 H 3.710173 2.552102 7.106463 4.108231 7.463715 26 H 4.183294 7.960070 3.426483 2.076752 4.361999 27 H 4.532638 7.385051 2.574293 2.084554 3.994269 28 H 8.173354 8.865029 5.422563 6.635565 3.170950 29 H 8.542300 10.031950 5.396786 6.903637 3.143440 30 H 8.955144 10.071364 4.668432 7.025117 2.516866 31 H 4.626613 5.481661 3.635131 2.840912 3.834140 32 H 4.612283 5.842670 3.888989 2.851038 4.969444 33 H 4.404823 4.253996 5.168213 3.415474 5.600672 34 H 2.472013 7.012732 5.591900 2.119767 5.993159 35 H 3.895247 6.656560 4.589641 2.708324 3.794614 6 7 8 9 10 6 N 0.000000 7 C 6.442412 0.000000 8 C 6.562007 1.539891 0.000000 9 C 3.795849 5.906246 5.113623 0.000000 10 C 2.430462 8.253268 8.496240 5.713148 0.000000 11 C 4.810204 4.037266 3.237327 2.991899 6.364827 12 C 1.349033 7.312907 7.358268 4.213344 1.500614 13 C 2.751142 7.160851 6.724738 2.550877 3.664962 14 C 5.533919 2.543658 1.499563 3.714598 7.638451 15 C 4.695209 3.517825 2.595445 2.549939 6.690186 16 C 2.408379 6.148213 5.692689 1.508936 4.205785 17 C 4.824963 4.708307 3.919843 2.465535 7.169248 18 C 1.330365 5.805216 5.676836 2.557764 3.638604 19 H 7.917670 1.954667 3.212647 7.799751 9.459009 20 H 4.582599 8.721259 8.139338 3.953439 4.668973 21 H 4.726286 8.202624 7.408376 2.764432 5.576306 22 H 6.423286 1.102814 2.175143 6.074159 8.374259 23 H 5.653636 1.101764 2.174048 5.587879 7.299418 24 H 7.504053 2.150712 1.095459 5.801587 9.522448 25 H 6.864919 2.152301 1.094204 5.295166 8.605171 26 H 4.319685 6.663709 5.821788 1.095900 6.266837 27 H 4.529445 6.226146 5.277349 1.093702 6.163261 28 H 2.711290 7.820676 8.239832 6.152506 1.095356 29 H 2.729629 8.855080 9.138838 6.194759 1.095765 30 H 3.343840 8.990912 9.158250 6.184535 1.090606 31 H 3.964831 4.468426 3.988853 2.947503 5.320740 32 H 5.418424 4.977972 3.972840 2.996296 6.846739 33 H 5.537244 3.534073 2.819298 4.066247 6.966083 34 H 5.002949 5.699284 4.967881 2.727897 7.354474 35 H 2.051557 5.265436 5.198148 2.795568 4.480905 11 12 13 14 15 11 C 0.000000 12 C 5.114680 0.000000 13 C 3.943377 2.298549 0.000000 14 C 2.574820 6.369649 5.564770 0.000000 15 C 1.497063 5.346901 4.283658 1.371068 0.000000 16 C 3.360615 2.705421 1.416132 4.416164 3.241083 17 C 3.687837 5.763151 4.781327 2.457454 2.294948 18 C 3.941736 2.271874 2.373017 4.484334 3.596776 19 H 5.660784 8.728623 8.822766 4.465305 5.399156 20 H 5.021749 3.719213 2.004026 7.065477 5.703907 21 H 4.484371 4.307732 2.064142 6.186603 4.853461 22 H 4.703011 7.445828 7.438862 2.796593 3.893134 23 H 3.631926 6.447120 6.481978 2.789206 3.369211 24 H 4.151247 8.352674 7.634547 2.143667 3.384309 25 H 2.901911 7.487732 6.717519 2.132356 2.772984 26 H 4.015195 4.782931 3.146398 4.352782 3.376008 27 H 2.743449 4.694953 2.681678 4.005733 2.732536 28 H 6.362564 2.140346 4.311031 7.545990 6.719821 29 H 7.176432 2.137703 4.292067 8.214641 7.328457 30 H 6.763714 2.145075 3.855954 8.316484 7.270340 31 H 1.094408 4.131481 3.182083 3.293015 2.152048 32 H 1.096145 5.553640 3.977391 3.276766 2.155026 33 H 1.090677 5.844071 4.897415 2.709931 2.133321 34 H 4.623499 5.955300 4.984705 3.527586 3.316234 35 H 4.112854 3.247013 3.381567 3.987150 3.391890 16 17 18 19 20 16 C 0.000000 17 C 3.420640 0.000000 18 C 1.394701 3.545250 0.000000 19 H 7.919910 6.648481 7.483732 0.000000 20 H 3.308835 6.397129 4.375088 10.317057 0.000000 21 H 2.731624 5.204109 4.059951 9.961841 1.693359 22 H 6.302686 4.538091 5.787484 2.365023 9.143530 23 H 5.584341 4.785069 5.170787 2.353504 8.042217 24 H 6.544076 4.296901 6.553285 3.453316 9.026461 25 H 5.863445 4.550877 6.021693 3.448806 7.923560 26 H 2.189717 2.521674 3.086831 8.596838 4.390114 27 H 2.152923 3.206088 3.411847 8.070659 3.568013 28 H 4.683525 7.376705 3.955946 8.848050 5.418248 29 H 4.702645 7.504835 3.982310 10.078811 5.344825 30 H 4.706613 7.892241 4.415135 10.174603 4.372450 31 H 2.801748 4.068913 3.299808 6.009639 4.349437 32 H 3.603691 4.068002 4.498517 6.574741 4.670447 33 H 4.371846 4.428026 4.793186 4.926603 5.889444 34 H 3.645080 1.081652 3.742953 7.616991 6.572868 35 H 2.161489 2.914922 1.091001 6.978192 5.377315 21 22 23 24 25 21 H 0.000000 22 H 8.552652 0.000000 23 H 7.705057 1.777584 0.000000 24 H 8.167799 2.506321 3.064827 0.000000 25 H 7.286258 3.066679 2.507319 1.752211 0.000000 26 H 2.979733 6.708066 6.443991 6.379980 6.102857 27 H 2.279553 6.559068 5.917160 5.954170 5.246674 28 H 6.304769 7.952715 6.813012 9.285206 8.343397 29 H 6.137288 8.853866 7.941856 10.126750 9.350234 30 H 5.558957 9.205773 8.015917 10.203637 9.159214 31 H 4.116266 5.073584 3.818075 4.993062 3.730139 32 H 4.004047 5.660653 4.668990 4.738879 3.513288 33 H 5.489222 4.392943 3.149943 3.752949 2.199499 34 H 5.285321 5.415955 5.769944 5.269770 5.625381 35 H 4.853878 5.075253 4.761767 5.985366 5.723981 26 27 28 29 30 26 H 0.000000 27 H 1.763031 0.000000 28 H 6.812913 6.613512 0.000000 29 H 6.598544 6.762923 1.758720 0.000000 30 H 6.748063 6.476026 1.788015 1.785641 0.000000 31 H 4.042010 2.820070 5.312614 6.176400 5.693638 32 H 3.929477 2.363713 6.972162 7.675656 7.118350 33 H 5.072906 3.808392 6.814314 7.826070 7.355773 34 H 2.342545 3.569296 7.674691 7.555195 8.088080 35 H 3.186388 3.791392 4.660168 4.701744 5.357056 31 32 33 34 35 31 H 0.000000 32 H 1.772334 0.000000 33 H 1.769482 1.765373 0.000000 34 H 4.901365 4.902561 5.441817 0.000000 35 H 3.690297 4.783913 4.890445 3.096291 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.732947 -1.266305 -1.330269 2 8 0 4.782878 2.522544 0.674184 3 7 0 -3.312708 -1.360773 1.752679 4 7 0 0.521996 -1.458490 -0.135567 5 7 0 -3.833640 0.498364 0.491717 6 7 0 -2.544252 1.200060 -1.387333 7 6 0 3.699491 1.871905 0.051058 8 6 0 3.635393 0.475843 0.697719 9 6 0 -0.887149 -1.847780 0.153171 10 6 0 -4.493138 2.494771 -0.729526 11 6 0 0.693712 -0.046580 1.944264 12 6 0 -3.570752 1.329511 -0.521638 13 6 0 -3.011839 -0.542170 0.689871 14 6 0 2.525954 -0.381906 0.166585 15 6 0 1.271468 -0.595495 0.676949 16 6 0 -1.866791 -0.733355 -0.121141 17 6 0 1.161511 -1.885221 -1.218125 18 6 0 -1.719229 0.180510 -1.164341 19 1 0 4.862103 3.420557 0.317012 20 1 0 -4.201762 -1.138783 2.187955 21 1 0 -3.141825 -2.353812 1.670555 22 1 0 3.844069 1.770671 -1.037541 23 1 0 2.744859 2.398350 0.210482 24 1 0 4.603192 -0.015242 0.548616 25 1 0 3.517623 0.600792 1.778367 26 1 0 -1.075549 -2.750150 -0.439475 27 1 0 -0.920296 -2.138894 1.206897 28 1 0 -3.926274 3.431809 -0.708803 29 1 0 -4.958947 2.428885 -1.719163 30 1 0 -5.268328 2.515742 0.037326 31 1 0 -0.211845 0.536283 1.749411 32 1 0 0.436819 -0.846934 2.647806 33 1 0 1.418238 0.604896 2.434385 34 1 0 0.713888 -2.556263 -1.938754 35 1 0 -0.877697 0.098291 -1.853796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6085846 0.1976561 0.1793641 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1437.6009426164 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70557623 A.U. after 12 cycles Convg = 0.3008D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000281664 RMS 0.000058242 Step number 25 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.92D-01 RLast= 1.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00071 0.00190 0.00259 0.00589 0.01010 Eigenvalues --- 0.01177 0.01254 0.01415 0.01472 0.01501 Eigenvalues --- 0.01692 0.01822 0.01943 0.02042 0.02074 Eigenvalues --- 0.02216 0.02255 0.02271 0.02621 0.03032 Eigenvalues --- 0.03515 0.04103 0.04785 0.05456 0.05493 Eigenvalues --- 0.05655 0.06021 0.06592 0.07281 0.07433 Eigenvalues --- 0.07525 0.07733 0.09611 0.10252 0.11046 Eigenvalues --- 0.12815 0.13371 0.13646 0.15611 0.15828 Eigenvalues --- 0.15958 0.16002 0.16017 0.16044 0.16054 Eigenvalues --- 0.16118 0.16258 0.16340 0.16876 0.18611 Eigenvalues --- 0.22065 0.22515 0.22704 0.23131 0.23982 Eigenvalues --- 0.24301 0.24994 0.25067 0.25190 0.25300 Eigenvalues --- 0.25596 0.27031 0.27511 0.28805 0.31624 Eigenvalues --- 0.32647 0.33807 0.34007 0.34289 0.34444 Eigenvalues --- 0.34514 0.34534 0.34570 0.34669 0.34695 Eigenvalues --- 0.34711 0.34725 0.34785 0.34901 0.35079 Eigenvalues --- 0.35881 0.36012 0.38582 0.40972 0.42132 Eigenvalues --- 0.42429 0.44059 0.44401 0.46665 0.50583 Eigenvalues --- 0.51288 0.51788 0.52602 0.52997 0.54506 Eigenvalues --- 0.56268 0.61206 0.62501 0.695231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.051 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.02965 0.12462 -0.23950 -0.18001 0.18144 DIIS coeff's: 0.10805 -0.07476 -0.17041 0.23293 0.04985 DIIS coeff's: -0.05994 -0.00191 Cosine: 0.660 > 0.500 Length: 3.029 GDIIS step was calculated using 12 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.02842042 RMS(Int)= 0.00046139 Iteration 2 RMS(Cart)= 0.00069565 RMS(Int)= 0.00001740 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001740 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30868 -0.00028 -0.00050 -0.00033 -0.00084 3.30785 R2 3.19863 -0.00006 0.00016 0.00003 0.00019 3.19882 R3 2.66267 0.00020 -0.00000 0.00023 0.00023 2.66289 R4 1.83243 -0.00001 -0.00002 -0.00000 -0.00002 1.83241 R5 2.59808 0.00023 0.00099 -0.00017 0.00082 2.59889 R6 1.91708 0.00007 0.00013 -0.00008 0.00005 1.91713 R7 1.91047 0.00007 0.00017 -0.00005 0.00012 1.91059 R8 2.81601 -0.00003 0.00051 0.00029 0.00080 2.81682 R9 2.65010 -0.00024 -0.00057 -0.00010 -0.00067 2.64943 R10 2.50915 0.00012 -0.00016 0.00014 -0.00001 2.50913 R11 2.52602 -0.00003 -0.00004 -0.00004 -0.00007 2.52595 R12 2.53346 -0.00011 -0.00014 0.00006 -0.00008 2.53337 R13 2.54930 0.00001 0.00009 0.00006 0.00015 2.54946 R14 2.51402 0.00003 -0.00020 0.00002 -0.00018 2.51385 R15 2.90997 -0.00013 -0.00089 -0.00028 -0.00116 2.90881 R16 2.08402 -0.00001 0.00029 -0.00001 0.00028 2.08430 R17 2.08203 0.00003 -0.00004 0.00009 0.00005 2.08209 R18 2.83376 0.00016 0.00031 0.00010 0.00041 2.83417 R19 2.07012 0.00002 0.00046 -0.00003 0.00043 2.07055 R20 2.06775 -0.00002 -0.00012 0.00011 -0.00001 2.06774 R21 2.85148 0.00014 0.00010 -0.00003 0.00007 2.85155 R22 2.07095 -0.00002 -0.00005 -0.00009 -0.00015 2.07080 R23 2.06680 -0.00004 -0.00022 0.00001 -0.00021 2.06659 R24 2.83575 0.00005 -0.00004 -0.00001 -0.00004 2.83571 R25 2.06992 0.00001 0.00000 -0.00001 -0.00000 2.06992 R26 2.07070 0.00002 0.00002 0.00002 0.00004 2.07074 R27 2.06095 0.00001 0.00001 0.00001 0.00002 2.06097 R28 2.82904 0.00003 0.00013 -0.00006 0.00007 2.82911 R29 2.06813 0.00001 -0.00011 -0.00007 -0.00018 2.06795 R30 2.07141 0.00001 0.00017 0.00001 0.00018 2.07159 R31 2.06108 0.00001 -0.00006 0.00011 0.00005 2.06113 R32 2.67610 0.00007 -0.00010 -0.00002 -0.00013 2.67598 R33 2.59094 0.00009 0.00047 -0.00011 0.00035 2.59130 R34 2.63560 -0.00004 0.00016 0.00004 0.00020 2.63580 R35 2.04403 0.00010 0.00004 -0.00001 0.00003 2.04405 R36 2.06169 0.00016 0.00009 0.00006 0.00015 2.06184 A1 1.58910 0.00009 0.00003 0.00009 0.00011 1.58921 A2 1.90452 -0.00001 0.00019 -0.00020 -0.00001 1.90451 A3 1.97488 -0.00003 0.00003 -0.00086 -0.00093 1.97395 A4 2.07724 0.00006 -0.00100 0.00010 -0.00100 2.07623 A5 1.98005 -0.00001 -0.00013 -0.00061 -0.00088 1.97917 A6 2.15780 0.00004 -0.00034 0.00044 0.00010 2.15790 A7 2.12877 -0.00006 0.00025 -0.00043 -0.00019 2.12859 A8 1.99627 0.00002 0.00010 0.00002 0.00012 1.99639 A9 2.06472 -0.00002 0.00003 0.00003 0.00006 2.06478 A10 2.02401 -0.00008 -0.00006 -0.00011 -0.00018 2.02383 A11 1.83893 -0.00006 -0.00024 0.00011 -0.00013 1.83880 A12 1.95857 0.00000 -0.00080 -0.00011 -0.00091 1.95766 A13 1.96230 -0.00003 -0.00014 -0.00019 -0.00033 1.96197 A14 1.91427 0.00005 0.00082 0.00008 0.00090 1.91517 A15 1.91385 0.00007 0.00053 0.00016 0.00069 1.91454 A16 1.87579 -0.00003 -0.00012 -0.00003 -0.00015 1.87564 A17 1.98300 0.00007 0.00203 -0.00003 0.00201 1.98501 A18 1.88861 -0.00001 -0.00077 0.00053 -0.00024 1.88836 A19 1.89198 -0.00002 -0.00023 -0.00034 -0.00057 1.89141 A20 1.92729 -0.00003 -0.00074 -0.00003 -0.00076 1.92653 A21 1.91292 -0.00003 -0.00065 -0.00007 -0.00073 1.91220 A22 1.85532 0.00001 0.00026 -0.00006 0.00020 1.85552 A23 1.96683 0.00003 0.00006 -0.00015 -0.00009 1.96674 A24 1.84719 -0.00001 0.00001 -0.00032 -0.00031 1.84688 A25 1.85967 -0.00002 -0.00067 0.00006 -0.00060 1.85907 A26 1.98036 0.00002 0.00002 0.00032 0.00034 1.98070 A27 1.93056 -0.00003 0.00035 -0.00013 0.00022 1.93078 A28 1.87197 0.00001 0.00016 0.00023 0.00038 1.87235 A29 1.92151 0.00002 -0.00000 0.00007 0.00007 1.92158 A30 1.91742 0.00003 0.00002 0.00007 0.00009 1.91751 A31 1.93309 -0.00001 0.00004 -0.00007 -0.00003 1.93306 A32 1.86348 -0.00003 -0.00004 -0.00004 -0.00008 1.86340 A33 1.91569 -0.00000 0.00002 0.00007 0.00009 1.91577 A34 1.91138 -0.00001 -0.00004 -0.00010 -0.00014 1.91125 A35 1.94323 -0.00003 0.00060 -0.00041 0.00018 1.94342 A36 1.94557 0.00003 -0.00038 0.00015 -0.00023 1.94534 A37 1.92096 -0.00000 0.00021 0.00000 0.00021 1.92117 A38 1.88517 -0.00001 -0.00013 0.00016 0.00003 1.88520 A39 1.88762 0.00001 0.00007 -0.00007 -0.00000 1.88762 A40 1.87905 0.00000 -0.00039 0.00019 -0.00020 1.87884 A41 2.18519 0.00007 -0.00003 0.00004 0.00001 2.18520 A42 2.05665 -0.00009 -0.00001 -0.00009 -0.00010 2.05655 A43 2.04129 0.00002 0.00004 0.00006 0.00009 2.04138 A44 2.02889 -0.00004 -0.00026 0.00000 -0.00026 2.02863 A45 2.14038 0.00002 0.00018 0.00005 0.00023 2.14061 A46 2.11272 0.00002 0.00007 -0.00005 0.00002 2.11274 A47 2.09933 0.00014 0.00171 0.00040 0.00215 2.10147 A48 1.92593 -0.00003 -0.00007 0.00004 -0.00001 1.92591 A49 2.25777 -0.00011 -0.00164 -0.00044 -0.00204 2.25572 A50 2.10581 -0.00008 -0.00010 0.00017 0.00007 2.10588 A51 1.94893 0.00002 0.00001 0.00002 0.00002 1.94894 A52 2.22825 0.00006 0.00008 -0.00018 -0.00011 2.22814 A53 2.11829 0.00009 0.00102 0.00049 0.00150 2.11978 A54 2.15462 -0.00007 -0.00087 -0.00047 -0.00135 2.15327 A55 2.01025 -0.00003 -0.00013 -0.00001 -0.00015 2.01011 A56 1.96455 -0.00011 -0.00007 -0.00017 -0.00023 1.96431 A57 2.17354 0.00008 -0.00018 0.00014 -0.00005 2.17349 A58 2.14510 0.00003 0.00025 0.00003 0.00028 2.14538 A59 2.16750 0.00004 0.00010 0.00008 0.00018 2.16768 A60 2.01548 -0.00002 -0.00002 0.00008 0.00006 2.01554 A61 2.10007 -0.00002 -0.00011 -0.00013 -0.00024 2.09983 D1 -3.12761 -0.00004 -0.00513 -0.00025 -0.00541 -3.13302 D2 -0.00380 -0.00004 0.00006 -0.00004 0.00002 -0.00378 D3 0.00180 0.00003 0.00015 0.00014 0.00028 0.00209 D4 -3.13783 0.00003 -0.00075 0.00049 -0.00027 -3.13810 D5 -3.12206 -0.00004 0.00357 -0.00270 0.00088 -3.12119 D6 1.07884 -0.00006 0.00316 -0.00280 0.00036 1.07920 D7 -1.03826 -0.00000 0.00399 -0.00254 0.00145 -1.03681 D8 0.13188 0.00003 0.00176 -0.00105 0.00067 0.13255 D9 -3.06183 0.00002 0.00154 -0.00103 0.00047 -3.06136 D10 2.52407 0.00006 -0.00020 -0.00305 -0.00321 2.52086 D11 -0.66964 0.00005 -0.00042 -0.00303 -0.00341 -0.67304 D12 1.28595 -0.00004 -0.00049 -0.00296 -0.00344 1.28251 D13 -2.82328 -0.00000 -0.00041 -0.00288 -0.00329 -2.82657 D14 -0.83445 -0.00001 -0.00052 -0.00274 -0.00326 -0.83770 D15 -1.82601 -0.00004 -0.00105 -0.00383 -0.00488 -1.83089 D16 0.34794 -0.00000 -0.00097 -0.00375 -0.00473 0.34322 D17 2.33678 -0.00001 -0.00108 -0.00361 -0.00470 2.33208 D18 0.04349 -0.00002 0.00109 -0.00072 0.00038 0.04388 D19 -3.11763 -0.00001 -0.00016 -0.00063 -0.00080 -3.11843 D20 -3.12570 -0.00002 0.00162 0.00009 0.00172 -3.12398 D21 -0.00364 -0.00001 0.00037 0.00017 0.00054 -0.00310 D22 3.11516 -0.00001 0.00018 0.00060 0.00079 3.11595 D23 -0.02836 -0.00001 0.00107 0.00026 0.00133 -0.02702 D24 0.00065 -0.00002 -0.00033 -0.00020 -0.00052 0.00013 D25 3.14032 -0.00001 0.00056 -0.00054 0.00002 3.14034 D26 0.01687 -0.00000 0.00041 -0.00022 0.00019 0.01706 D27 -3.13607 -0.00001 0.00022 -0.00028 -0.00006 -3.13613 D28 3.12894 -0.00001 -0.00038 0.00085 0.00047 3.12941 D29 0.03857 0.00000 -0.00016 0.00082 0.00066 0.03923 D30 -0.04039 0.00001 0.00001 -0.00069 -0.00068 -0.04107 D31 3.11246 0.00002 0.00020 -0.00063 -0.00043 3.11202 D32 0.00861 -0.00001 -0.00069 0.00103 0.00033 0.00894 D33 -3.11543 0.00001 0.00098 -0.00088 0.00010 -3.11533 D34 3.13618 -0.00001 0.00066 -0.00122 -0.00056 3.13562 D35 -1.00004 -0.00001 0.00053 -0.00088 -0.00036 -1.00039 D36 1.00517 -0.00001 0.00032 -0.00086 -0.00055 1.00462 D37 -1.03552 -0.00002 0.00001 -0.00124 -0.00123 -1.03675 D38 1.11145 -0.00002 -0.00012 -0.00091 -0.00103 1.11042 D39 3.11665 -0.00002 -0.00033 -0.00089 -0.00122 3.11543 D40 1.02048 0.00002 0.00067 -0.00114 -0.00046 1.02002 D41 -3.11574 0.00002 0.00054 -0.00080 -0.00026 -3.11600 D42 -1.11053 0.00002 0.00033 -0.00078 -0.00045 -1.11099 D43 1.43385 -0.00001 -0.04797 -0.00067 -0.04864 1.38521 D44 -1.68618 -0.00002 -0.05432 -0.00093 -0.05525 -1.74143 D45 -0.69175 -0.00003 -0.04786 -0.00131 -0.04917 -0.74092 D46 2.47141 -0.00004 -0.05422 -0.00158 -0.05579 2.41562 D47 -2.72997 -0.00001 -0.04736 -0.00118 -0.04853 -2.77851 D48 0.43319 -0.00002 -0.05371 -0.00144 -0.05515 0.37804 D49 -2.51804 0.00006 0.00864 0.00954 0.01817 -2.49987 D50 0.61488 0.00006 0.00884 0.00952 0.01837 0.63325 D51 1.66616 0.00003 0.00855 0.00984 0.01839 1.68455 D52 -1.48410 0.00004 0.00876 0.00983 0.01859 -1.46551 D53 -0.43841 0.00003 0.00807 0.00942 0.01750 -0.42091 D54 2.69452 0.00003 0.00828 0.00941 0.01769 2.71221 D55 2.15629 0.00001 0.00048 0.00136 0.00185 2.15814 D56 -0.99570 0.00001 0.00031 0.00131 0.00162 -0.99408 D57 -2.07946 0.00001 0.00045 0.00140 0.00184 -2.07762 D58 1.05172 0.00000 0.00028 0.00134 0.00162 1.05334 D59 0.03436 0.00001 0.00043 0.00128 0.00171 0.03607 D60 -3.11764 0.00000 0.00026 0.00122 0.00148 -3.11616 D61 -1.04357 0.00002 0.01075 0.00160 0.01235 -1.03122 D62 2.12095 0.00001 0.01224 0.00150 0.01373 2.13469 D63 1.06290 0.00001 0.01074 0.00162 0.01236 1.07526 D64 -2.05576 0.00000 0.01222 0.00152 0.01374 -2.04202 D65 -3.13655 0.00003 0.01014 0.00196 0.01210 -3.12444 D66 0.02798 0.00002 0.01163 0.00186 0.01348 0.04146 D67 -0.01801 0.00001 0.00001 -0.00054 -0.00053 -0.01855 D68 3.13157 0.00000 -0.00019 -0.00052 -0.00071 3.13086 D69 3.06902 -0.00000 -0.00023 -0.00051 -0.00075 3.06827 D70 -0.06458 -0.00000 -0.00043 -0.00050 -0.00093 -0.06550 D71 0.00480 0.00003 -0.00024 -0.00006 -0.00031 0.00449 D72 3.12516 0.00004 -0.00163 0.00003 -0.00158 3.12358 D73 3.12652 0.00004 0.00564 0.00019 0.00581 3.13233 D74 -0.03630 0.00005 0.00425 0.00028 0.00453 -0.03177 D75 -3.09263 0.00001 0.00069 -0.00046 0.00023 -3.09240 D76 0.03060 -0.00002 -0.00106 0.00153 0.00047 0.03107 D77 0.04079 0.00001 0.00089 -0.00047 0.00042 0.04120 D78 -3.11917 -0.00002 -0.00086 0.00153 0.00066 -3.11851 Item Value Threshold Converged? Maximum Force 0.000282 0.002500 YES RMS Force 0.000058 0.001667 YES Maximum Displacement 0.119252 0.010000 NO RMS Displacement 0.028545 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.736621 0.000000 3 N 6.780836 9.048103 0.000000 4 N 2.520316 5.896418 4.269819 0.000000 5 N 7.035725 8.872930 2.306179 4.812109 0.000000 6 N 5.830739 7.768989 4.124562 4.249319 2.384520 7 C 3.537084 1.409143 7.927935 4.621303 7.704156 8 C 2.823250 2.346019 7.239740 3.758448 7.457878 9 C 3.955532 7.194247 2.948327 1.490595 3.782289 10 C 8.167374 9.415677 4.734968 6.411582 2.431335 11 C 4.045558 5.021791 4.191031 2.519433 4.767880 12 C 6.864856 8.554730 3.532478 4.965748 1.336675 13 C 6.129345 8.391784 1.375274 3.739041 1.340603 14 C 1.750437 3.713896 6.112051 2.294687 6.417495 15 C 2.571679 4.710213 4.752200 1.402020 5.212472 16 C 4.787519 7.471345 2.449050 2.496773 2.400172 17 C 1.692744 6.008191 5.397091 1.327777 5.793468 18 C 4.691798 7.191726 3.664305 2.965548 2.704327 19 H 5.381649 0.969667 9.604252 6.560389 9.218148 20 H 7.770024 9.821823 1.014504 5.267806 2.385262 21 H 6.685851 9.364383 1.011039 4.180349 3.161959 22 H 3.212525 2.091648 8.337760 4.741444 7.999264 23 H 3.939768 2.093694 7.338510 4.486724 6.898219 24 H 2.950235 2.546657 8.079377 4.376157 8.435440 25 H 3.718355 2.550721 7.057904 4.101483 7.414299 26 H 4.182771 7.970127 3.441994 2.076830 4.368104 27 H 4.531505 7.404045 2.570538 2.084388 3.993966 28 H 8.166814 8.900418 5.423475 6.631698 3.171469 29 H 8.550105 10.075234 5.396052 6.906015 3.142775 30 H 8.950621 10.096259 4.668184 7.021002 2.516705 31 H 4.628387 5.528598 3.591796 2.836275 3.807540 32 H 4.609851 5.859666 3.870877 2.855414 4.965348 33 H 4.404799 4.283609 5.133433 3.415281 5.573318 34 H 2.472088 7.008467 5.601484 2.119933 5.999440 35 H 3.910360 6.707057 4.590097 2.717809 3.794530 6 7 8 9 10 6 N 0.000000 7 C 6.493131 0.000000 8 C 6.573462 1.539276 0.000000 9 C 3.795313 5.930802 5.113284 0.000000 10 C 2.430579 8.297842 8.491983 5.713147 0.000000 11 C 4.816792 4.081549 3.235094 2.992009 6.357414 12 C 1.349114 7.355973 7.355254 4.213383 1.500591 13 C 2.751202 7.190914 6.710977 2.551922 3.664844 14 C 5.540685 2.544986 1.499778 3.714971 7.633551 15 C 4.700433 3.541522 2.594554 2.550074 6.684790 16 C 2.408507 6.183189 5.692514 1.508973 4.205763 17 C 4.827612 4.704289 3.920559 2.465781 7.170064 18 C 1.330270 5.852762 5.691389 2.556964 3.638512 19 H 7.978901 1.954756 3.212064 7.826349 9.517901 20 H 4.582111 8.741729 8.111236 3.955628 4.667863 21 H 4.725945 8.224160 7.390262 2.768260 5.575153 22 H 6.513364 1.102965 2.175379 6.108881 8.463604 23 H 5.696908 1.101792 2.174036 5.625619 7.341137 24 H 7.525518 2.150158 1.095687 5.790881 9.525808 25 H 6.840797 2.151331 1.094199 5.284686 8.558221 26 H 4.314164 6.678840 5.821319 1.095823 6.267301 27 H 4.531764 6.255422 5.275764 1.093592 6.164732 28 H 2.710851 7.865248 8.234895 6.152241 1.095354 29 H 2.730472 8.906519 9.144801 6.194985 1.095787 30 H 3.343926 9.029141 9.144445 6.184695 1.090618 31 H 3.970998 4.531724 3.995461 2.938292 5.311813 32 H 5.433615 5.011581 3.961537 3.005889 6.851073 33 H 5.536468 3.579683 2.816884 4.066164 6.947302 34 H 5.003536 5.691940 4.968744 2.728212 7.357977 35 H 2.051577 5.319320 5.228701 2.793934 4.481023 11 12 13 14 15 11 C 0.000000 12 C 5.108136 0.000000 13 C 3.924668 2.298517 0.000000 14 C 2.574952 6.365981 5.554364 0.000000 15 C 1.497099 5.342373 4.271733 1.371254 0.000000 16 C 3.357514 2.705426 1.416066 4.415905 3.239570 17 C 3.687684 5.764427 4.782467 2.457339 2.294732 18 C 3.952120 2.271737 2.372937 4.494718 3.605820 19 H 5.705530 8.782735 8.858842 4.466441 5.421157 20 H 4.988711 3.718438 2.003834 7.046087 5.683681 21 H 4.459075 4.306973 2.063993 6.175631 4.840140 22 H 4.754867 7.528207 7.495306 2.799692 3.923588 23 H 3.707659 6.491236 6.527040 2.791336 3.406645 24 H 4.127251 8.354272 7.613201 2.143480 3.372003 25 H 2.879513 7.446554 6.675301 2.132012 2.761909 26 H 4.015791 4.783367 3.154697 4.352834 3.376154 27 H 2.745343 4.696219 2.680161 4.005950 2.733259 28 H 6.359559 2.140376 4.311450 7.539086 6.714475 29 H 7.173366 2.137763 4.291587 8.218039 7.328951 30 H 6.747946 2.145043 3.855745 8.305157 7.259152 31 H 1.094313 4.121365 3.151501 3.297122 2.152136 32 H 1.096238 5.559057 3.972266 3.272699 2.154969 33 H 1.090701 5.827861 4.872655 2.710391 2.133524 34 H 4.623439 5.958972 4.991640 3.527452 3.316074 35 H 4.135365 3.247028 3.381484 4.010612 3.412638 16 17 18 19 20 16 C 0.000000 17 C 3.422983 0.000000 18 C 1.394806 3.548929 0.000000 19 H 7.959541 6.644790 7.537807 0.000000 20 H 3.308785 6.398032 4.374761 10.342654 0.000000 21 H 2.732211 5.210165 4.060088 9.986385 1.692944 22 H 6.360739 4.535446 5.866248 2.364580 9.188244 23 H 5.628082 4.777489 5.214267 2.352844 8.086814 24 H 6.540266 4.302043 6.574314 3.452838 8.982091 25 H 5.839657 4.551760 6.007410 3.447194 7.867608 26 H 2.189928 2.520796 3.079114 8.613574 4.405991 27 H 2.153031 3.204604 3.414038 8.102425 3.564685 28 H 4.683512 7.372505 3.955454 8.909372 5.418385 29 H 4.702908 7.511574 3.982914 10.145392 5.342526 30 H 4.706441 7.892074 4.414946 10.226379 4.371210 31 H 2.790310 4.066511 3.308018 6.078153 4.303452 32 H 3.611733 4.070114 4.516272 6.609247 4.649166 33 H 4.364553 4.428032 4.798171 4.972583 5.848912 34 H 3.648691 1.081666 3.742780 7.609612 6.583560 35 H 2.161500 2.920264 1.091078 7.037370 5.377066 21 22 23 24 25 21 H 0.000000 22 H 8.590548 0.000000 23 H 7.749995 1.777632 0.000000 24 H 8.131594 2.506120 3.064824 0.000000 25 H 7.249793 3.066502 2.507047 1.752518 0.000000 26 H 2.999263 6.729052 6.468910 6.371050 6.098044 27 H 2.272902 6.593562 5.969941 5.932045 5.239105 28 H 6.304766 8.043869 6.852018 9.290179 8.294632 29 H 6.135002 8.951969 7.984156 10.144368 9.313390 30 H 5.557682 9.287981 8.056847 10.193348 9.101782 31 H 4.077307 5.153496 3.912174 4.983887 3.706608 32 H 3.987397 5.697100 4.740354 4.695408 3.491821 33 H 5.461507 4.442553 3.229357 3.728252 2.173013 34 H 5.300167 5.408726 5.757042 5.277076 5.627352 35 H 4.854140 5.159211 4.801937 6.027844 5.728647 26 27 28 29 30 26 H 0.000000 27 H 1.763129 0.000000 28 H 6.811048 6.617753 0.000000 29 H 6.598031 6.762772 1.758685 0.000000 30 H 6.751803 6.476607 1.788078 1.785583 0.000000 31 H 4.032826 2.811255 5.312130 6.171099 5.674745 32 H 3.939561 2.375368 6.981092 7.682159 7.115587 33 H 5.074180 3.812407 6.799326 7.813151 7.327022 34 H 2.341276 3.567413 7.671594 7.563724 8.093059 35 H 3.172031 3.794206 4.659679 4.702814 5.357057 31 32 33 34 35 31 H 0.000000 32 H 1.772353 0.000000 33 H 1.769421 1.765337 0.000000 34 H 4.897680 4.906197 5.441869 0.000000 35 H 3.712052 4.809234 4.910007 3.090524 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.732421 -1.250857 -1.329015 2 8 0 4.812753 2.499485 0.681641 3 7 0 -3.302186 -1.354004 1.761714 4 7 0 0.517384 -1.454718 -0.144092 5 7 0 -3.830812 0.503236 0.500890 6 7 0 -2.559581 1.196190 -1.393766 7 6 0 3.740005 1.852641 0.036282 8 6 0 3.623866 0.477345 0.717784 9 6 0 -0.892005 -1.849877 0.137595 10 6 0 -4.498181 2.497763 -0.718893 11 6 0 0.678526 -0.055919 1.945152 12 6 0 -3.576508 1.330828 -0.517502 13 6 0 -3.009684 -0.538835 0.693387 14 6 0 2.517699 -0.375503 0.171544 15 6 0 1.261645 -0.594978 0.676021 16 6 0 -1.873320 -0.734879 -0.128491 17 6 0 1.162000 -1.874261 -1.226425 18 6 0 -1.734685 0.175514 -1.176082 19 1 0 4.922857 3.385721 0.303861 20 1 0 -4.186703 -1.128141 2.204247 21 1 0 -3.137059 -2.348003 1.678655 22 1 0 3.923286 1.719062 -1.043114 23 1 0 2.791312 2.402265 0.145096 24 1 0 4.586540 -0.036307 0.618033 25 1 0 3.469462 0.635471 1.789430 26 1 0 -1.076649 -2.746971 -0.464033 27 1 0 -0.926438 -2.150758 1.188417 28 1 0 -3.928666 3.433363 -0.708654 29 1 0 -4.976054 2.429376 -1.702616 30 1 0 -5.264138 2.523727 0.057047 31 1 0 -0.235008 0.515043 1.752855 32 1 0 0.433554 -0.861031 2.647663 33 1 0 1.394965 0.604272 2.435552 34 1 0 0.718777 -2.542172 -1.952682 35 1 0 -0.900580 0.088958 -1.874099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6109048 0.1968378 0.1791322 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1437.3162810686 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70557920 A.U. after 11 cycles Convg = 0.4248D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000518091 RMS 0.000085297 Step number 26 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.42D+00 RLast= 1.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00066 0.00125 0.00255 0.00472 0.01031 Eigenvalues --- 0.01176 0.01237 0.01380 0.01465 0.01508 Eigenvalues --- 0.01691 0.01811 0.01944 0.02044 0.02056 Eigenvalues --- 0.02216 0.02254 0.02280 0.02584 0.02961 Eigenvalues --- 0.03519 0.04099 0.04733 0.05453 0.05495 Eigenvalues --- 0.05674 0.05992 0.06592 0.07277 0.07463 Eigenvalues --- 0.07524 0.07733 0.09620 0.10268 0.11031 Eigenvalues --- 0.13030 0.13401 0.13676 0.15792 0.15915 Eigenvalues --- 0.15990 0.16002 0.16035 0.16047 0.16057 Eigenvalues --- 0.16097 0.16325 0.16371 0.16887 0.21311 Eigenvalues --- 0.22208 0.22574 0.22893 0.23137 0.24271 Eigenvalues --- 0.24518 0.24997 0.25041 0.25141 0.25273 Eigenvalues --- 0.25892 0.27093 0.28285 0.30102 0.32005 Eigenvalues --- 0.33227 0.33789 0.34090 0.34285 0.34439 Eigenvalues --- 0.34516 0.34539 0.34550 0.34667 0.34695 Eigenvalues --- 0.34712 0.34724 0.34794 0.34875 0.35006 Eigenvalues --- 0.35836 0.37922 0.38669 0.40985 0.42133 Eigenvalues --- 0.42582 0.44039 0.44645 0.48797 0.50554 Eigenvalues --- 0.51317 0.51922 0.52571 0.52980 0.54939 Eigenvalues --- 0.56822 0.61230 0.62666 0.682681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.193 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.80380 0.55253 -0.07749 -0.39258 -0.01894 DIIS coeff's: 0.09197 0.17338 -0.17546 -0.18586 0.22865 Cosine: 0.507 > 0.500 Length: 2.591 GDIIS step was calculated using 10 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.02007666 RMS(Int)= 0.00018472 Iteration 2 RMS(Cart)= 0.00027695 RMS(Int)= 0.00001612 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001612 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30785 -0.00006 -0.00097 -0.00019 -0.00117 3.30668 R2 3.19882 -0.00012 -0.00011 -0.00002 -0.00014 3.19869 R3 2.66289 0.00017 0.00011 0.00025 0.00036 2.66325 R4 1.83241 -0.00000 -0.00002 0.00002 -0.00001 1.83240 R5 2.59889 0.00007 -0.00022 0.00024 0.00002 2.59891 R6 1.91713 0.00007 -0.00009 0.00007 -0.00002 1.91712 R7 1.91059 0.00004 -0.00016 0.00011 -0.00006 1.91053 R8 2.81682 -0.00002 -0.00012 0.00045 0.00033 2.81715 R9 2.64943 -0.00004 -0.00045 -0.00001 -0.00046 2.64898 R10 2.50913 0.00006 0.00008 0.00015 0.00023 2.50936 R11 2.52595 0.00000 -0.00015 0.00005 -0.00010 2.52585 R12 2.53337 -0.00004 0.00007 -0.00002 0.00006 2.53343 R13 2.54946 -0.00000 0.00008 0.00003 0.00011 2.54956 R14 2.51385 0.00002 -0.00008 0.00000 -0.00008 2.51377 R15 2.90881 0.00007 0.00019 -0.00007 0.00012 2.90893 R16 2.08430 -0.00002 -0.00023 -0.00003 -0.00026 2.08404 R17 2.08209 -0.00005 0.00002 0.00006 0.00009 2.08217 R18 2.83417 0.00000 0.00011 0.00005 0.00016 2.83433 R19 2.07055 -0.00002 -0.00007 -0.00010 -0.00017 2.07038 R20 2.06774 -0.00017 -0.00015 0.00008 -0.00007 2.06766 R21 2.85155 0.00008 0.00007 -0.00005 0.00002 2.85157 R22 2.07080 -0.00003 0.00007 -0.00018 -0.00011 2.07070 R23 2.06659 -0.00004 -0.00009 -0.00002 -0.00011 2.06648 R24 2.83571 0.00005 0.00005 -0.00001 0.00004 2.83575 R25 2.06992 0.00001 0.00000 -0.00001 -0.00000 2.06992 R26 2.07074 0.00002 0.00003 0.00001 0.00004 2.07078 R27 2.06097 -0.00000 0.00001 0.00000 0.00001 2.06098 R28 2.82911 0.00007 0.00001 -0.00002 -0.00001 2.82910 R29 2.06795 0.00002 0.00005 -0.00007 -0.00002 2.06793 R30 2.07159 -0.00001 0.00006 -0.00003 0.00003 2.07162 R31 2.06113 -0.00011 -0.00007 0.00002 -0.00005 2.06108 R32 2.67598 0.00007 0.00014 -0.00006 0.00008 2.67606 R33 2.59130 0.00023 0.00044 -0.00004 0.00040 2.59170 R34 2.63580 -0.00003 0.00006 -0.00001 0.00005 2.63585 R35 2.04405 0.00008 0.00009 -0.00002 0.00006 2.04412 R36 2.06184 0.00014 0.00011 0.00008 0.00019 2.06203 A1 1.58921 0.00007 0.00017 0.00006 0.00023 1.58944 A2 1.90451 -0.00002 0.00001 -0.00014 -0.00013 1.90438 A3 1.97395 -0.00002 -0.00006 0.00008 0.00012 1.97407 A4 2.07623 0.00007 0.00042 0.00025 0.00076 2.07699 A5 1.97917 -0.00001 0.00027 0.00007 0.00047 1.97963 A6 2.15790 0.00002 -0.00030 0.00052 0.00022 2.15812 A7 2.12859 -0.00006 0.00027 -0.00051 -0.00024 2.12834 A8 1.99639 0.00004 0.00004 -0.00000 0.00004 1.99643 A9 2.06478 -0.00001 0.00002 0.00002 0.00004 2.06483 A10 2.02383 -0.00006 -0.00011 -0.00008 -0.00019 2.02364 A11 1.83880 -0.00006 -0.00031 0.00018 -0.00014 1.83866 A12 1.95766 0.00003 0.00047 -0.00000 0.00047 1.95813 A13 1.96197 0.00003 -0.00003 -0.00016 -0.00020 1.96178 A14 1.91517 0.00002 -0.00012 -0.00007 -0.00018 1.91499 A15 1.91454 -0.00002 0.00006 0.00010 0.00016 1.91469 A16 1.87564 0.00000 -0.00007 -0.00004 -0.00011 1.87553 A17 1.98501 -0.00014 -0.00039 -0.00023 -0.00062 1.98439 A18 1.88836 0.00007 -0.00026 0.00049 0.00024 1.88860 A19 1.89141 0.00003 0.00073 -0.00024 0.00048 1.89189 A20 1.92653 0.00004 0.00058 -0.00015 0.00043 1.92697 A21 1.91220 0.00004 -0.00029 0.00019 -0.00010 1.91210 A22 1.85552 -0.00003 -0.00038 -0.00005 -0.00042 1.85509 A23 1.96674 -0.00006 0.00009 -0.00018 -0.00009 1.96665 A24 1.84688 0.00004 0.00012 -0.00020 -0.00008 1.84680 A25 1.85907 -0.00001 -0.00030 0.00002 -0.00028 1.85879 A26 1.98070 -0.00002 0.00005 -0.00034 -0.00029 1.98041 A27 1.93078 0.00005 0.00012 0.00041 0.00053 1.93131 A28 1.87235 0.00000 -0.00011 0.00030 0.00019 1.87254 A29 1.92158 0.00002 0.00000 0.00011 0.00011 1.92169 A30 1.91751 0.00001 -0.00003 0.00001 -0.00002 1.91749 A31 1.93306 -0.00001 0.00013 -0.00011 0.00002 1.93308 A32 1.86340 -0.00002 -0.00007 -0.00002 -0.00009 1.86331 A33 1.91577 0.00000 0.00003 0.00008 0.00011 1.91588 A34 1.91125 -0.00000 -0.00007 -0.00007 -0.00014 1.91111 A35 1.94342 -0.00005 0.00034 -0.00048 -0.00014 1.94327 A36 1.94534 -0.00000 0.00017 0.00009 0.00026 1.94560 A37 1.92117 0.00008 -0.00016 0.00016 -0.00000 1.92117 A38 1.88520 -0.00000 -0.00049 0.00012 -0.00037 1.88483 A39 1.88762 -0.00003 -0.00003 -0.00008 -0.00011 1.88751 A40 1.87884 -0.00000 0.00016 0.00020 0.00036 1.87920 A41 2.18520 0.00005 0.00008 0.00004 0.00013 2.18533 A42 2.05655 -0.00003 0.00002 -0.00011 -0.00009 2.05646 A43 2.04138 -0.00002 -0.00011 0.00007 -0.00004 2.04134 A44 2.02863 -0.00004 -0.00024 0.00001 -0.00023 2.02841 A45 2.14061 0.00006 0.00029 0.00007 0.00036 2.14097 A46 2.11274 -0.00001 -0.00002 -0.00011 -0.00013 2.11261 A47 2.10147 -0.00048 0.00054 -0.00029 0.00023 2.10170 A48 1.92591 -0.00004 0.00004 0.00005 0.00009 1.92600 A49 2.25572 0.00052 -0.00058 0.00024 -0.00035 2.25537 A50 2.10588 -0.00041 0.00051 -0.00026 0.00024 2.10612 A51 1.94894 -0.00006 -0.00011 -0.00002 -0.00012 1.94882 A52 2.22814 0.00046 -0.00037 0.00028 -0.00010 2.22804 A53 2.11978 0.00014 0.00011 0.00064 0.00075 2.12053 A54 2.15327 -0.00013 0.00000 -0.00074 -0.00074 2.15253 A55 2.01011 -0.00001 -0.00010 0.00009 -0.00001 2.01009 A56 1.96431 -0.00002 -0.00015 -0.00009 -0.00024 1.96407 A57 2.17349 0.00002 0.00003 0.00010 0.00014 2.17363 A58 2.14538 -0.00001 0.00011 -0.00002 0.00010 2.14548 A59 2.16768 0.00004 0.00014 -0.00000 0.00014 2.16782 A60 2.01554 -0.00002 -0.00010 0.00012 0.00002 2.01556 A61 2.09983 -0.00001 -0.00004 -0.00014 -0.00018 2.09965 D1 -3.13302 -0.00001 0.00188 0.00004 0.00186 -3.13117 D2 -0.00378 -0.00004 -0.00063 0.00009 -0.00054 -0.00432 D3 0.00209 0.00004 0.00054 -0.00007 0.00046 0.00255 D4 -3.13810 0.00000 0.00027 0.00066 0.00094 -3.13716 D5 -3.12119 -0.00000 -0.00286 -0.00315 -0.00601 -3.12719 D6 1.07920 -0.00001 -0.00278 -0.00318 -0.00595 1.07325 D7 -1.03681 -0.00005 -0.00300 -0.00301 -0.00601 -1.04282 D8 0.13255 0.00001 0.00076 -0.00117 -0.00037 0.13217 D9 -3.06136 0.00001 0.00126 -0.00167 -0.00038 -3.06174 D10 2.52086 0.00006 0.00216 -0.00065 0.00147 2.52233 D11 -0.67304 0.00005 0.00265 -0.00115 0.00147 -0.67158 D12 1.28251 0.00003 -0.00045 -0.00061 -0.00106 1.28145 D13 -2.82657 -0.00001 -0.00024 -0.00129 -0.00154 -2.82810 D14 -0.83770 0.00001 -0.00045 -0.00103 -0.00148 -0.83918 D15 -1.83089 0.00005 -0.00084 -0.00106 -0.00190 -1.83279 D16 0.34322 0.00001 -0.00064 -0.00174 -0.00237 0.34085 D17 2.33208 0.00003 -0.00084 -0.00148 -0.00231 2.32977 D18 0.04388 -0.00001 -0.00142 -0.00010 -0.00152 0.04236 D19 -3.11843 0.00003 -0.00054 -0.00038 -0.00092 -3.11935 D20 -3.12398 -0.00003 -0.00105 0.00030 -0.00075 -3.12472 D21 -0.00310 0.00001 -0.00017 0.00003 -0.00015 -0.00324 D22 3.11595 -0.00005 0.00003 0.00046 0.00050 3.11645 D23 -0.02702 -0.00002 0.00029 -0.00027 0.00003 -0.02700 D24 0.00013 -0.00004 -0.00032 0.00004 -0.00027 -0.00014 D25 3.14034 0.00000 -0.00006 -0.00068 -0.00074 3.13960 D26 0.01706 -0.00000 0.00013 -0.00003 0.00010 0.01716 D27 -3.13613 -0.00001 -0.00004 0.00018 0.00014 -3.13599 D28 3.12941 -0.00001 0.00010 -0.00012 -0.00001 3.12940 D29 0.03923 -0.00000 -0.00039 0.00037 -0.00002 0.03921 D30 -0.04107 0.00001 0.00033 0.00010 0.00043 -0.04064 D31 3.11202 0.00002 0.00049 -0.00010 0.00039 3.11242 D32 0.00894 -0.00002 -0.00054 -0.00054 -0.00108 0.00786 D33 -3.11533 0.00001 -0.00004 0.00053 0.00049 -3.11484 D34 3.13562 -0.00002 -0.00250 -0.00031 -0.00281 3.13282 D35 -1.00039 -0.00002 -0.00220 -0.00030 -0.00250 -1.00289 D36 1.00462 -0.00000 -0.00240 -0.00022 -0.00262 1.00200 D37 -1.03675 -0.00000 -0.00219 -0.00025 -0.00243 -1.03918 D38 1.11042 -0.00000 -0.00188 -0.00024 -0.00212 1.10830 D39 3.11543 0.00001 -0.00208 -0.00016 -0.00224 3.11319 D40 1.02002 -0.00000 -0.00231 -0.00027 -0.00258 1.01744 D41 -3.11600 -0.00000 -0.00200 -0.00026 -0.00227 -3.11826 D42 -1.11099 0.00001 -0.00220 -0.00019 -0.00239 -1.11338 D43 1.38521 0.00002 0.03259 0.00043 0.03302 1.41823 D44 -1.74143 0.00007 0.03554 0.00038 0.03591 -1.70552 D45 -0.74092 0.00000 0.03276 0.00006 0.03283 -0.70810 D46 2.41562 0.00005 0.03571 0.00001 0.03572 2.45134 D47 -2.77851 -0.00000 0.03305 0.00009 0.03315 -2.74536 D48 0.37804 0.00004 0.03600 0.00004 0.03604 0.41408 D49 -2.49987 0.00004 -0.00098 0.00872 0.00775 -2.49212 D50 0.63325 0.00005 0.00042 0.00799 0.00841 0.64166 D51 1.68455 0.00004 -0.00124 0.00937 0.00814 1.69269 D52 -1.46551 0.00005 0.00017 0.00863 0.00880 -1.45671 D53 -0.42091 0.00002 -0.00122 0.00892 0.00770 -0.41321 D54 2.71221 0.00003 0.00019 0.00818 0.00836 2.72057 D55 2.15814 0.00002 0.00072 0.00125 0.00197 2.16011 D56 -0.99408 0.00001 0.00057 0.00144 0.00201 -0.99207 D57 -2.07762 0.00001 0.00062 0.00130 0.00192 -2.07570 D58 1.05334 0.00000 0.00046 0.00149 0.00196 1.05530 D59 0.03607 0.00001 0.00059 0.00115 0.00174 0.03781 D60 -3.11616 0.00000 0.00044 0.00134 0.00178 -3.11437 D61 -1.03122 0.00002 -0.00285 0.00057 -0.00227 -1.03349 D62 2.13469 -0.00001 -0.00387 0.00090 -0.00297 2.13172 D63 1.07526 -0.00002 -0.00312 0.00046 -0.00266 1.07260 D64 -2.04202 -0.00005 -0.00415 0.00079 -0.00336 -2.04538 D65 -3.12444 0.00004 -0.00292 0.00087 -0.00204 -3.12649 D66 0.04146 0.00000 -0.00394 0.00120 -0.00274 0.03872 D67 -0.01855 0.00002 0.00098 -0.00090 0.00008 -0.01847 D68 3.13086 0.00001 -0.00032 -0.00021 -0.00053 3.13033 D69 3.06827 0.00001 0.00149 -0.00142 0.00007 3.06834 D70 -0.06550 -0.00000 0.00019 -0.00073 -0.00054 -0.06604 D71 0.00449 0.00002 0.00056 -0.00008 0.00048 0.00497 D72 3.12358 0.00005 0.00151 -0.00039 0.00114 3.12471 D73 3.13233 -0.00002 -0.00211 -0.00003 -0.00218 3.13015 D74 -0.03177 0.00000 -0.00116 -0.00034 -0.00152 -0.03329 D75 -3.09240 0.00000 -0.00102 0.00153 0.00051 -3.09189 D76 0.03107 -0.00003 -0.00154 0.00041 -0.00113 0.02995 D77 0.04120 0.00001 0.00029 0.00084 0.00113 0.04234 D78 -3.11851 -0.00002 -0.00022 -0.00028 -0.00050 -3.11901 Item Value Threshold Converged? Maximum Force 0.000518 0.002500 YES RMS Force 0.000085 0.001667 YES Maximum Displacement 0.088883 0.010000 NO RMS Displacement 0.020081 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.749897 0.000000 3 N 6.778262 9.013620 0.000000 4 N 2.520151 5.890274 4.267641 0.000000 5 N 7.033961 8.839969 2.306051 4.810451 0.000000 6 N 5.832606 7.754468 4.124747 4.250121 2.384602 7 C 3.555866 1.409331 7.889820 4.612723 7.666842 8 C 2.822957 2.346095 7.230151 3.758295 7.451478 9 C 3.955497 7.183335 2.949747 1.490770 3.782667 10 C 8.166581 9.385489 4.734730 6.410652 2.431243 11 C 4.045203 4.998271 4.178788 2.519392 4.760409 12 C 6.864437 8.528168 3.532368 4.965005 1.336621 13 C 6.127862 8.362851 1.375286 3.737451 1.340634 14 C 1.749821 3.713784 6.105253 2.294565 6.413568 15 C 2.571387 4.699452 4.744697 1.401778 5.207953 16 C 4.788086 7.454390 2.449338 2.496853 2.400148 17 C 1.692672 6.012024 5.397718 1.327897 5.793554 18 C 4.694867 7.183137 3.664499 2.967443 2.704248 19 H 5.399522 0.969664 9.559235 6.551736 9.173137 20 H 7.766986 9.781938 1.014496 5.265390 2.385120 21 H 6.685146 9.334884 1.011008 4.179154 3.162428 22 H 3.240028 2.092026 8.295632 4.732220 7.947862 23 H 3.963371 2.093760 7.283408 4.472233 6.851330 24 H 2.939108 2.548006 8.082182 4.380285 8.432840 25 H 3.712724 2.549916 7.056501 4.103621 7.426150 26 H 4.182301 7.963472 3.449141 2.076876 4.370409 27 H 4.530798 7.390683 2.569878 2.084290 3.994544 28 H 8.163577 8.868282 5.424085 6.629978 3.172084 29 H 8.553397 10.053996 5.395100 6.907021 3.142046 30 H 8.948194 10.057750 4.667851 7.019046 2.516646 31 H 4.627347 5.498252 3.581972 2.837045 3.800639 32 H 4.610565 5.839496 3.854254 2.854692 4.954610 33 H 4.404202 4.255661 5.120040 3.415143 5.566176 34 H 2.472135 7.014569 5.605791 2.120125 6.001872 35 H 3.916298 6.710948 4.590359 2.721458 3.794554 6 7 8 9 10 6 N 0.000000 7 C 6.474235 0.000000 8 C 6.576450 1.539341 0.000000 9 C 3.795001 5.916369 5.113417 0.000000 10 C 2.430614 8.263706 8.488702 5.713106 0.000000 11 C 4.819033 4.050583 3.234842 2.992407 6.354018 12 C 1.349170 7.324890 7.352731 4.213326 1.500613 13 C 2.751393 7.157581 6.705012 2.552505 3.664828 14 C 5.544183 2.544593 1.499861 3.715168 7.632336 15 C 4.702963 3.526001 2.594603 2.550170 6.683004 16 C 2.408580 6.161840 5.691966 1.508984 4.205707 17 C 4.828239 4.709245 3.920483 2.465874 7.169948 18 C 1.330228 5.840077 5.696495 2.556490 3.638431 19 H 7.955865 1.954835 3.212147 7.810637 9.474484 20 H 4.582217 8.698725 8.099710 3.957019 4.667493 21 H 4.726817 8.191834 7.381803 2.769843 5.575657 22 H 6.472634 1.102828 2.175199 6.092281 8.406076 23 H 5.682001 1.101838 2.174243 5.601729 7.306684 24 H 7.521846 2.150326 1.095597 5.797937 9.518622 25 H 6.866114 2.151719 1.094159 5.289232 8.580338 26 H 4.311174 6.669866 5.821404 1.095765 6.266897 27 H 4.533096 6.237808 5.276282 1.093535 6.165926 28 H 2.710200 7.828651 8.231274 6.152191 1.095352 29 H 2.731255 8.881959 9.146029 6.194948 1.095811 30 H 3.343971 8.987248 9.137005 6.184783 1.090625 31 H 3.973294 4.493457 3.993121 2.940918 5.308227 32 H 5.432295 4.984953 3.963756 3.003925 6.844592 33 H 5.541312 3.544125 2.816375 4.066575 6.945428 34 H 5.003424 5.699673 4.968693 2.728271 7.359016 35 H 2.051634 5.320736 5.239517 2.792961 4.481109 11 12 13 14 15 11 C 0.000000 12 C 5.105115 0.000000 13 C 3.916827 2.298527 0.000000 14 C 2.575071 6.365164 5.550423 0.000000 15 C 1.497095 5.340879 4.266967 1.371467 0.000000 16 C 3.356109 2.705351 1.416108 4.416184 3.239151 17 C 3.687741 5.764540 4.782901 2.457119 2.294655 18 C 3.956453 2.271615 2.372987 4.499998 3.610261 19 H 5.673682 8.744763 8.819879 4.466201 5.406626 20 H 4.974842 3.718261 2.003912 7.038143 5.675251 21 H 4.446832 4.307554 2.064426 6.169784 4.833159 22 H 4.722107 7.477415 7.452817 2.799995 3.906815 23 H 3.656495 6.457451 6.481875 2.789828 3.381615 24 H 4.141609 8.349743 7.613884 2.143798 3.379840 25 H 2.890761 7.466315 6.682690 2.131985 2.767167 26 H 4.016562 4.782952 3.158147 4.352722 3.376217 27 H 2.747251 4.697245 2.680117 4.006061 2.733685 28 H 6.358370 2.140475 4.311978 7.537252 6.712970 29 H 7.171925 2.137785 4.291143 8.220653 7.329861 30 H 6.740724 2.145078 3.855708 8.300870 7.254615 31 H 1.094302 4.118481 3.145013 3.296316 2.152024 32 H 1.096254 5.552809 3.960828 3.274030 2.155163 33 H 1.090675 5.826355 4.865078 2.710356 2.133499 34 H 4.623572 5.960124 4.994529 3.527247 3.316028 35 H 4.144116 3.247052 3.381572 4.020833 3.421430 16 17 18 19 20 16 C 0.000000 17 C 3.423844 0.000000 18 C 1.394832 3.550156 0.000000 19 H 7.935384 6.649899 7.522794 0.000000 20 H 3.309043 6.398684 4.374868 10.290649 0.000000 21 H 2.732898 5.212652 4.060792 9.948153 1.693171 22 H 6.329927 4.543385 5.836795 2.362881 9.140367 23 H 5.599618 4.783117 5.203531 2.354831 8.025922 24 H 6.542697 4.299350 6.574572 3.452582 8.983457 25 H 5.851668 4.549931 6.030259 3.448138 7.865330 26 H 2.189694 2.520298 3.074999 8.603687 4.413386 27 H 2.153379 3.203893 3.415206 8.083098 3.564109 28 H 4.683535 7.370124 3.955100 8.862660 5.419012 29 H 4.702941 7.514130 3.983269 10.112970 5.341196 30 H 4.706345 7.891556 4.414839 10.172922 4.370790 31 H 2.790505 4.066866 3.312919 6.036811 4.291788 32 H 3.606963 4.070107 4.516788 6.580428 4.631017 33 H 4.364139 4.427923 4.804786 4.935837 5.833119 34 H 3.650142 1.081700 3.742363 7.618002 6.588415 35 H 2.161496 2.921911 1.091179 7.037786 5.377272 21 22 23 24 25 21 H 0.000000 22 H 8.558050 0.000000 23 H 7.700533 1.777488 0.000000 24 H 8.137017 2.505291 3.065060 0.000000 25 H 7.244430 3.066535 2.508577 1.752136 0.000000 26 H 3.008534 6.720348 6.452205 6.377042 6.099233 27 H 2.269162 6.576440 5.937488 5.945296 5.241489 28 H 6.305785 7.979396 6.817793 9.280313 8.320313 29 H 6.134987 8.904011 7.963045 10.139346 9.338856 30 H 5.558191 9.224875 8.010477 10.185173 9.118710 31 H 4.068346 5.107421 3.854342 4.991757 3.722749 32 H 3.969714 5.672513 4.690449 4.718491 3.497389 33 H 5.447790 4.406691 3.171243 3.743734 2.188181 34 H 5.306860 5.420534 5.766645 5.273016 5.624805 35 H 4.854913 5.143295 4.812164 6.028854 5.755725 26 27 28 29 30 26 H 0.000000 27 H 1.763162 0.000000 28 H 6.809625 6.620438 0.000000 29 H 6.596994 6.763007 1.758643 0.000000 30 H 6.753057 6.477475 1.788152 1.785521 0.000000 31 H 4.035404 2.816756 5.310661 6.169265 5.667503 32 H 3.938941 2.374484 6.977806 7.676543 7.105512 33 H 5.074725 3.813716 6.800215 7.813873 7.320158 34 H 2.340415 3.566291 7.669607 7.567003 8.094836 35 H 3.165112 3.795283 4.659110 4.703733 5.357092 31 32 33 34 35 31 H 0.000000 32 H 1.772118 0.000000 33 H 1.769323 1.765560 0.000000 34 H 4.898514 4.905850 5.441841 0.000000 35 H 3.720517 4.813928 4.921793 3.087743 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.734750 -1.266600 -1.324144 2 8 0 4.783634 2.525479 0.671786 3 7 0 -3.286992 -1.330242 1.787031 4 7 0 0.521242 -1.459083 -0.134820 5 7 0 -3.821619 0.509014 0.502825 6 7 0 -2.562546 1.172765 -1.410417 7 6 0 3.709019 1.870422 0.037503 8 6 0 3.627148 0.484457 0.702310 9 6 0 -0.887593 -1.852656 0.152720 10 6 0 -4.494833 2.486548 -0.740993 11 6 0 0.683959 -0.037669 1.938930 12 6 0 -3.573252 1.321367 -0.529140 13 6 0 -3.000482 -0.531270 0.704918 14 6 0 2.521660 -0.376425 0.167182 15 6 0 1.265967 -0.590746 0.675338 16 6 0 -1.869981 -0.740641 -0.121819 17 6 0 1.164880 -1.889816 -1.213481 18 6 0 -1.737857 0.153917 -1.183829 19 1 0 4.876242 3.416356 0.300289 20 1 0 -4.168042 -1.096466 2.232341 21 1 0 -3.122834 -2.325488 1.718657 22 1 0 3.873675 1.753942 -1.046725 23 1 0 2.754179 2.403694 0.171476 24 1 0 4.594690 -0.013693 0.575647 25 1 0 3.493120 0.625319 1.779054 26 1 0 -1.072677 -2.754902 -0.440911 27 1 0 -0.919740 -2.144448 1.206115 28 1 0 -3.923935 3.421313 -0.750237 29 1 0 -4.981084 2.403576 -1.719500 30 1 0 -5.254301 2.525799 0.040755 31 1 0 -0.228293 0.533285 1.740676 32 1 0 0.436726 -0.834974 2.649531 33 1 0 1.401708 0.626022 2.422584 34 1 0 0.721378 -2.565964 -1.931955 35 1 0 -0.908289 0.056291 -1.885938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6078963 0.1975452 0.1796461 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1437.6458833583 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70558627 A.U. after 11 cycles Convg = 0.4419D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000333168 RMS 0.000052338 Step number 27 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 8.84D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00060 0.00106 0.00257 0.00478 0.01011 Eigenvalues --- 0.01174 0.01222 0.01362 0.01465 0.01508 Eigenvalues --- 0.01697 0.01800 0.01917 0.02035 0.02058 Eigenvalues --- 0.02226 0.02255 0.02317 0.02622 0.03035 Eigenvalues --- 0.03514 0.04097 0.04680 0.05472 0.05497 Eigenvalues --- 0.05682 0.05985 0.06593 0.07278 0.07447 Eigenvalues --- 0.07524 0.07731 0.09622 0.10267 0.11060 Eigenvalues --- 0.13129 0.13415 0.13671 0.15793 0.15895 Eigenvalues --- 0.15989 0.16002 0.16027 0.16043 0.16055 Eigenvalues --- 0.16093 0.16318 0.16362 0.16868 0.21539 Eigenvalues --- 0.22217 0.22671 0.22850 0.23144 0.24266 Eigenvalues --- 0.24602 0.24961 0.25036 0.25170 0.25289 Eigenvalues --- 0.25798 0.27064 0.28367 0.30812 0.31922 Eigenvalues --- 0.32408 0.33638 0.34000 0.34265 0.34433 Eigenvalues --- 0.34508 0.34537 0.34596 0.34668 0.34703 Eigenvalues --- 0.34716 0.34765 0.34791 0.34896 0.34967 Eigenvalues --- 0.35751 0.36286 0.38634 0.40962 0.42146 Eigenvalues --- 0.42187 0.44037 0.44572 0.45933 0.50580 Eigenvalues --- 0.51103 0.51422 0.52256 0.53012 0.53237 Eigenvalues --- 0.55397 0.61206 0.62566 0.680351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.477 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.79585 -0.33192 -0.49510 -0.13722 0.22109 DIIS coeff's: 0.06635 -0.12821 0.10744 -0.14279 0.04450 Cosine: 0.844 > 0.500 Length: 1.789 GDIIS step was calculated using 10 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.02059911 RMS(Int)= 0.00011928 Iteration 2 RMS(Cart)= 0.00020115 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30668 0.00005 -0.00098 0.00015 -0.00083 3.30585 R2 3.19869 -0.00006 -0.00016 -0.00000 -0.00017 3.19852 R3 2.66325 0.00008 0.00041 0.00003 0.00045 2.66369 R4 1.83240 0.00001 -0.00000 0.00002 0.00001 1.83241 R5 2.59891 0.00000 -0.00012 0.00044 0.00032 2.59924 R6 1.91712 0.00006 -0.00003 0.00016 0.00013 1.91725 R7 1.91053 0.00004 -0.00010 0.00017 0.00007 1.91060 R8 2.81715 -0.00002 0.00035 0.00042 0.00077 2.81791 R9 2.64898 0.00004 -0.00037 0.00006 -0.00031 2.64866 R10 2.50936 0.00006 0.00024 0.00006 0.00029 2.50965 R11 2.52585 0.00001 -0.00008 -0.00000 -0.00008 2.52577 R12 2.53343 -0.00002 0.00007 0.00002 0.00009 2.53352 R13 2.54956 -0.00001 0.00006 0.00006 0.00012 2.54968 R14 2.51377 0.00003 0.00000 -0.00012 -0.00012 2.51365 R15 2.90893 0.00004 0.00001 0.00009 0.00010 2.90903 R16 2.08404 -0.00001 -0.00019 -0.00001 -0.00020 2.08384 R17 2.08217 -0.00003 0.00007 -0.00007 0.00000 2.08217 R18 2.83433 0.00002 0.00012 0.00003 0.00016 2.83448 R19 2.07038 -0.00003 -0.00011 -0.00007 -0.00018 2.07020 R20 2.06766 -0.00005 -0.00016 0.00004 -0.00011 2.06755 R21 2.85157 0.00006 0.00010 -0.00001 0.00009 2.85166 R22 2.07070 -0.00002 -0.00012 -0.00011 -0.00023 2.07046 R23 2.06648 -0.00004 -0.00014 -0.00019 -0.00033 2.06615 R24 2.83575 0.00003 0.00007 -0.00002 0.00005 2.83580 R25 2.06992 0.00000 0.00000 -0.00003 -0.00003 2.06989 R26 2.07078 0.00001 0.00005 0.00002 0.00007 2.07085 R27 2.06098 -0.00000 0.00001 -0.00000 0.00000 2.06099 R28 2.82910 0.00003 0.00003 -0.00000 0.00003 2.82913 R29 2.06793 0.00003 -0.00002 0.00003 0.00000 2.06794 R30 2.07162 -0.00002 0.00002 -0.00005 -0.00003 2.07159 R31 2.06108 -0.00004 -0.00005 -0.00003 -0.00008 2.06100 R32 2.67606 0.00005 0.00018 -0.00013 0.00005 2.67611 R33 2.59170 0.00001 0.00031 -0.00013 0.00019 2.59188 R34 2.63585 -0.00003 -0.00001 0.00010 0.00009 2.63594 R35 2.04412 0.00004 0.00008 -0.00001 0.00007 2.04419 R36 2.06203 0.00008 0.00024 0.00005 0.00029 2.06232 A1 1.58944 0.00004 0.00026 -0.00006 0.00020 1.58964 A2 1.90438 -0.00001 -0.00022 0.00001 -0.00021 1.90417 A3 1.97407 -0.00001 -0.00062 -0.00059 -0.00121 1.97286 A4 2.07699 0.00002 0.00053 -0.00122 -0.00068 2.07631 A5 1.97963 -0.00001 -0.00036 -0.00080 -0.00116 1.97848 A6 2.15812 -0.00000 0.00032 -0.00003 0.00029 2.15841 A7 2.12834 -0.00001 -0.00042 0.00010 -0.00032 2.12802 A8 1.99643 0.00001 0.00011 -0.00007 0.00004 1.99647 A9 2.06483 -0.00001 0.00004 0.00006 0.00011 2.06493 A10 2.02364 -0.00004 -0.00022 -0.00010 -0.00032 2.02333 A11 1.83866 -0.00002 -0.00010 -0.00004 -0.00014 1.83852 A12 1.95813 0.00001 0.00018 0.00020 0.00038 1.95851 A13 1.96178 0.00001 -0.00015 -0.00010 -0.00025 1.96152 A14 1.91499 0.00001 -0.00005 0.00011 0.00006 1.91505 A15 1.91469 -0.00002 0.00021 -0.00032 -0.00012 1.91458 A16 1.87553 0.00001 -0.00008 0.00015 0.00007 1.87560 A17 1.98439 -0.00008 -0.00066 0.00003 -0.00062 1.98376 A18 1.88860 0.00005 0.00071 -0.00020 0.00051 1.88911 A19 1.89189 -0.00000 -0.00003 0.00020 0.00016 1.89205 A20 1.92697 0.00001 0.00040 -0.00019 0.00021 1.92718 A21 1.91210 0.00004 -0.00011 0.00005 -0.00005 1.91205 A22 1.85509 -0.00001 -0.00030 0.00012 -0.00017 1.85492 A23 1.96665 -0.00007 -0.00022 -0.00034 -0.00056 1.96609 A24 1.84680 0.00003 -0.00023 0.00007 -0.00016 1.84664 A25 1.85879 -0.00001 -0.00015 -0.00043 -0.00058 1.85821 A26 1.98041 0.00001 0.00015 -0.00019 -0.00004 1.98038 A27 1.93131 0.00003 0.00017 0.00061 0.00078 1.93209 A28 1.87254 -0.00000 0.00028 0.00025 0.00052 1.87307 A29 1.92169 0.00000 0.00011 0.00003 0.00014 1.92183 A30 1.91749 0.00001 0.00001 -0.00007 -0.00006 1.91742 A31 1.93308 -0.00001 -0.00001 -0.00002 -0.00003 1.93305 A32 1.86331 -0.00001 -0.00012 -0.00002 -0.00013 1.86317 A33 1.91588 0.00001 0.00012 0.00017 0.00029 1.91617 A34 1.91111 -0.00000 -0.00012 -0.00009 -0.00021 1.91090 A35 1.94327 -0.00003 -0.00050 0.00012 -0.00038 1.94289 A36 1.94560 -0.00001 0.00028 -0.00014 0.00015 1.94575 A37 1.92117 0.00004 0.00026 -0.00004 0.00022 1.92139 A38 1.88483 0.00001 -0.00020 -0.00010 -0.00029 1.88454 A39 1.88751 -0.00001 -0.00018 0.00002 -0.00016 1.88735 A40 1.87920 0.00001 0.00034 0.00013 0.00047 1.87967 A41 2.18533 0.00003 0.00014 0.00001 0.00015 2.18548 A42 2.05646 -0.00003 -0.00014 0.00000 -0.00014 2.05632 A43 2.04134 -0.00000 0.00001 -0.00002 -0.00002 2.04133 A44 2.02841 -0.00005 -0.00027 -0.00017 -0.00045 2.02796 A45 2.14097 0.00006 0.00039 0.00027 0.00067 2.14163 A46 2.11261 -0.00001 -0.00013 -0.00010 -0.00022 2.11238 A47 2.10170 -0.00031 -0.00022 -0.00045 -0.00069 2.10101 A48 1.92600 -0.00002 0.00007 0.00003 0.00008 1.92609 A49 2.25537 0.00033 0.00020 0.00041 0.00058 2.25594 A50 2.10612 -0.00025 -0.00028 -0.00023 -0.00052 2.10560 A51 1.94882 -0.00000 -0.00014 0.00004 -0.00009 1.94873 A52 2.22804 0.00025 0.00045 0.00019 0.00064 2.22868 A53 2.12053 0.00013 0.00074 0.00113 0.00188 2.12241 A54 2.15253 -0.00012 -0.00068 -0.00119 -0.00187 2.15066 A55 2.01009 -0.00000 -0.00006 0.00006 -0.00000 2.01009 A56 1.96407 -0.00002 -0.00029 0.00006 -0.00023 1.96384 A57 2.17363 0.00003 0.00026 -0.00002 0.00023 2.17386 A58 2.14548 -0.00001 0.00004 -0.00004 0.00000 2.14548 A59 2.16782 0.00002 0.00019 0.00006 0.00025 2.16807 A60 2.01556 -0.00001 -0.00005 0.00010 0.00005 2.01562 A61 2.09965 -0.00001 -0.00014 -0.00014 -0.00029 2.09936 D1 -3.13117 0.00000 0.00120 0.00039 0.00156 -3.12960 D2 -0.00432 -0.00002 -0.00054 -0.00005 -0.00060 -0.00491 D3 0.00255 0.00002 0.00052 0.00004 0.00056 0.00311 D4 -3.13716 0.00000 0.00094 -0.00011 0.00083 -3.13633 D5 -3.12719 -0.00001 -0.00557 -0.00183 -0.00740 -3.13459 D6 1.07325 -0.00001 -0.00554 -0.00204 -0.00758 1.06567 D7 -1.04282 -0.00004 -0.00546 -0.00230 -0.00777 -1.05059 D8 0.13217 0.00003 -0.00056 0.00119 0.00064 0.13281 D9 -3.06174 0.00003 -0.00077 0.00134 0.00058 -3.06116 D10 2.52233 0.00003 -0.00125 -0.00239 -0.00365 2.51868 D11 -0.67158 0.00003 -0.00146 -0.00225 -0.00371 -0.67529 D12 1.28145 -0.00000 -0.00204 -0.00057 -0.00261 1.27884 D13 -2.82810 -0.00001 -0.00215 -0.00097 -0.00312 -2.83122 D14 -0.83918 0.00000 -0.00201 -0.00084 -0.00285 -0.84203 D15 -1.83279 0.00002 -0.00246 -0.00047 -0.00292 -1.83571 D16 0.34085 0.00001 -0.00257 -0.00086 -0.00343 0.33742 D17 2.32977 0.00002 -0.00243 -0.00074 -0.00316 2.32661 D18 0.04236 -0.00000 -0.00166 0.00018 -0.00148 0.04088 D19 -3.11935 0.00002 -0.00044 0.00008 -0.00036 -3.11971 D20 -3.12472 -0.00002 -0.00128 0.00009 -0.00120 -3.12592 D21 -0.00324 -0.00000 -0.00006 -0.00002 -0.00008 -0.00332 D22 3.11645 -0.00003 0.00002 -0.00012 -0.00010 3.11635 D23 -0.02700 -0.00002 -0.00040 0.00003 -0.00036 -0.02736 D24 -0.00014 -0.00001 -0.00036 -0.00003 -0.00039 -0.00053 D25 3.13960 0.00000 -0.00078 0.00013 -0.00065 3.13895 D26 0.01716 -0.00000 -0.00007 0.00020 0.00013 0.01729 D27 -3.13599 -0.00002 -0.00014 -0.00049 -0.00063 -3.13662 D28 3.12940 0.00000 0.00020 0.00019 0.00039 3.12979 D29 0.03921 0.00000 0.00039 0.00003 0.00042 0.03963 D30 -0.04064 -0.00001 -0.00001 -0.00067 -0.00068 -0.04132 D31 3.11242 0.00001 0.00006 0.00002 0.00008 3.11249 D32 0.00786 0.00002 -0.00025 0.00095 0.00070 0.00856 D33 -3.11484 -0.00001 -0.00002 -0.00034 -0.00037 -3.11520 D34 3.13282 -0.00000 -0.00257 0.00031 -0.00227 3.13055 D35 -1.00289 -0.00001 -0.00197 -0.00007 -0.00205 -1.00493 D36 1.00200 0.00000 -0.00197 0.00007 -0.00190 1.00009 D37 -1.03918 0.00000 -0.00244 0.00057 -0.00187 -1.04105 D38 1.10830 -0.00001 -0.00184 0.00020 -0.00165 1.10666 D39 3.11319 0.00001 -0.00184 0.00034 -0.00150 3.11168 D40 1.01744 0.00001 -0.00244 0.00062 -0.00182 1.01562 D41 -3.11826 -0.00000 -0.00184 0.00025 -0.00160 -3.11986 D42 -1.11338 0.00001 -0.00185 0.00039 -0.00146 -1.11483 D43 1.41823 0.00000 0.02061 -0.00227 0.01834 1.43657 D44 -1.70552 0.00003 0.02270 -0.00174 0.02096 -1.68456 D45 -0.70810 -0.00001 0.01985 -0.00189 0.01796 -0.69013 D46 2.45134 0.00002 0.02194 -0.00135 0.02059 2.47193 D47 -2.74536 -0.00003 0.02004 -0.00196 0.01808 -2.72727 D48 0.41408 -0.00000 0.02213 -0.00142 0.02071 0.43479 D49 -2.49212 0.00004 0.01075 0.01055 0.02130 -2.47083 D50 0.64166 0.00004 0.01141 0.01019 0.02160 0.66326 D51 1.69269 0.00004 0.01111 0.01084 0.02195 1.71464 D52 -1.45671 0.00004 0.01177 0.01049 0.02225 -1.43446 D53 -0.41321 0.00001 0.01052 0.01020 0.02072 -0.39248 D54 2.72057 0.00001 0.01118 0.00985 0.02103 2.74160 D55 2.16011 0.00002 0.00211 0.00233 0.00444 2.16455 D56 -0.99207 0.00001 0.00204 0.00169 0.00374 -0.98834 D57 -2.07570 0.00001 0.00204 0.00228 0.00432 -2.07139 D58 1.05530 0.00000 0.00197 0.00164 0.00362 1.05891 D59 0.03781 0.00001 0.00189 0.00211 0.00400 0.04181 D60 -3.11437 0.00000 0.00182 0.00147 0.00330 -3.11108 D61 -1.03349 0.00001 -0.00006 0.00013 0.00007 -1.03342 D62 2.13172 -0.00001 -0.00148 0.00025 -0.00123 2.13049 D63 1.07260 -0.00001 -0.00046 -0.00000 -0.00046 1.07214 D64 -2.04538 -0.00003 -0.00188 0.00012 -0.00176 -2.04714 D65 -3.12649 0.00002 0.00032 0.00005 0.00037 -3.12612 D66 0.03872 -0.00001 -0.00110 0.00017 -0.00093 0.03779 D67 -0.01847 0.00001 0.00023 -0.00027 -0.00004 -0.01851 D68 3.13033 0.00001 -0.00037 0.00006 -0.00031 3.13003 D69 3.06834 0.00001 0.00001 -0.00011 -0.00010 3.06824 D70 -0.06604 0.00001 -0.00059 0.00022 -0.00038 -0.06641 D71 0.00497 0.00001 0.00044 0.00005 0.00049 0.00546 D72 3.12471 0.00003 0.00176 -0.00007 0.00169 3.12640 D73 3.13015 -0.00001 -0.00147 -0.00045 -0.00193 3.12822 D74 -0.03329 0.00000 -0.00015 -0.00057 -0.00074 -0.03403 D75 -3.09189 -0.00002 -0.00009 -0.00041 -0.00050 -3.09239 D76 0.02995 0.00001 -0.00032 0.00094 0.00062 0.03057 D77 0.04234 -0.00002 0.00054 -0.00074 -0.00021 0.04213 D78 -3.11901 0.00001 0.00031 0.00061 0.00092 -3.11809 Item Value Threshold Converged? Maximum Force 0.000333 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.091603 0.010000 NO RMS Displacement 0.020608 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.756513 0.000000 3 N 6.770150 8.967730 0.000000 4 N 2.520002 5.886526 4.260753 0.000000 5 N 7.027064 8.803058 2.305917 4.805398 0.000000 6 N 5.835270 7.755041 4.125196 4.252360 2.384716 7 C 3.565219 1.409566 7.844757 4.607281 7.629151 8 C 2.822079 2.346193 7.203303 3.758380 7.433850 9 C 3.955668 7.177305 2.953023 1.491175 3.783574 10 C 8.161829 9.359538 4.734454 6.408094 2.431129 11 C 4.045099 4.986236 4.142740 2.518892 4.739801 12 C 6.860877 8.506069 3.532352 4.962813 1.336579 13 C 6.122336 8.330211 1.375456 3.732532 1.340682 14 C 1.749380 3.713701 6.084824 2.294434 6.400357 15 C 2.571154 4.693479 4.723042 1.401612 5.194836 16 C 4.788347 7.443110 2.449956 2.496761 2.400063 17 C 1.692584 6.013590 5.398329 1.328051 5.792177 18 C 4.700535 7.189955 3.664975 2.972050 2.704072 19 H 5.407522 0.969670 9.508346 6.546627 9.130094 20 H 7.757487 9.727336 1.014566 5.257917 2.383700 21 H 6.685210 9.299390 1.011046 4.177556 3.161393 22 H 3.254454 2.092412 8.251991 4.726178 7.903810 23 H 3.975099 2.093793 7.226577 4.463054 6.806668 24 H 2.932124 2.549389 8.064028 4.382514 8.418134 25 H 3.708930 2.549166 7.030969 4.105638 7.417792 26 H 4.181878 7.959395 3.468009 2.077017 4.377149 27 H 4.530028 7.384215 2.567078 2.084079 3.995266 28 H 8.152418 8.840954 5.425862 6.625666 3.173473 29 H 8.558929 10.044932 5.392916 6.909166 3.140470 30 H 8.939238 10.015318 4.667340 7.013679 2.516542 31 H 4.626148 5.482879 3.543880 2.836102 3.777215 32 H 4.611216 5.829254 3.815910 2.854061 4.934664 33 H 4.404571 4.241747 5.079240 3.414844 5.541953 34 H 2.472225 7.017338 5.616402 2.120296 6.006318 35 H 3.930627 6.741313 4.590925 2.731963 3.794543 6 7 8 9 10 6 N 0.000000 7 C 6.471639 0.000000 8 C 6.585765 1.539393 0.000000 9 C 3.794247 5.907995 5.114195 0.000000 10 C 2.430679 8.236305 8.480789 5.713121 0.000000 11 C 4.827386 4.033924 3.236434 2.992133 6.346964 12 C 1.349235 7.300700 7.346354 4.213298 1.500640 13 C 2.751705 7.123821 6.688586 2.553908 3.664848 14 C 5.551836 2.544190 1.499943 3.715576 7.626768 15 C 4.710177 3.517113 2.595119 2.550580 6.678237 16 C 2.408727 6.148081 5.690808 1.509031 4.205653 17 C 4.828086 4.711102 3.920238 2.466148 7.167758 18 C 1.330166 5.844032 5.709963 2.555283 3.638295 19 H 7.952745 1.954910 3.212215 7.802234 9.441751 20 H 4.581316 8.646280 8.068027 3.960123 4.665591 21 H 4.726812 8.157512 7.362485 2.775150 5.574246 22 H 6.455746 1.102722 2.175207 6.082228 8.365002 23 H 5.683110 1.101839 2.174203 5.587602 7.278981 24 H 7.525958 2.150680 1.095504 5.802301 9.508168 25 H 6.889671 2.151841 1.094099 5.293382 8.587390 26 H 4.303773 6.663901 5.821999 1.095642 6.266443 27 H 4.536134 6.228467 5.277788 1.093360 6.168590 28 H 2.708942 7.798508 8.222998 6.152403 1.095337 29 H 2.732697 8.871486 9.149685 6.194552 1.095849 30 H 3.343998 8.945223 9.117927 6.185077 1.090627 31 H 3.981944 4.473072 3.993660 2.940602 5.300458 32 H 5.437693 4.970549 3.966568 3.002605 6.837414 33 H 5.551692 3.525420 2.818744 4.066372 6.936689 34 H 4.999929 5.703030 4.968429 2.728333 7.358759 35 H 2.051738 5.349164 5.270581 2.790648 4.481275 11 12 13 14 15 11 C 0.000000 12 C 5.098234 0.000000 13 C 3.894458 2.298606 0.000000 14 C 2.575574 6.360576 5.537701 0.000000 15 C 1.497111 5.336589 4.253232 1.371565 0.000000 16 C 3.352162 2.705261 1.416135 4.415511 3.237827 17 C 3.687582 5.763073 4.782789 2.456982 2.294671 18 C 3.968492 2.271392 2.373048 4.511633 3.621492 19 H 5.658197 8.717004 8.782430 4.465958 5.399031 20 H 4.935208 3.716814 2.003341 7.014742 5.651397 21 H 4.415396 4.306723 2.064207 6.156362 4.817077 22 H 4.703917 7.441823 7.415759 2.800268 3.897085 23 H 3.627687 6.431446 6.439874 2.788375 3.366915 24 H 4.151172 8.342013 7.602163 2.143950 3.384453 25 H 2.900081 7.473054 6.672519 2.131973 2.771194 26 H 4.016933 4.782614 3.167777 4.352847 3.376627 27 H 2.749171 4.699424 2.679267 4.006421 2.734567 28 H 6.358180 2.140589 4.313332 7.530222 6.709340 29 H 7.169588 2.137793 4.289932 8.224902 7.331878 30 H 6.723151 2.145086 3.855641 8.287126 7.242424 31 H 1.094304 4.110543 3.119658 3.296131 2.151770 32 H 1.096236 5.545533 3.938229 3.275070 2.155269 33 H 1.090632 5.818268 4.840358 2.711310 2.133639 34 H 4.623311 5.960522 5.000720 3.527149 3.316051 35 H 4.170314 3.247078 3.381669 4.047839 3.446387 16 17 18 19 20 16 C 0.000000 17 C 3.424956 0.000000 18 C 1.394878 3.551520 0.000000 19 H 7.920741 6.651517 7.526778 0.000000 20 H 3.308970 6.399145 4.374284 10.229909 0.000000 21 H 2.734071 5.220393 4.061445 9.908612 1.692618 22 H 6.310740 4.546780 5.829427 2.360558 9.089498 23 H 5.581440 4.785007 5.209835 2.357342 7.960765 24 H 6.543011 4.297409 6.583666 3.452077 8.960988 25 H 5.858027 4.549138 6.055177 3.449335 7.834826 26 H 2.189616 2.519706 3.065102 8.597565 4.432619 27 H 2.153848 3.202843 3.417687 8.074012 3.561909 28 H 4.683856 7.362073 3.954227 8.827270 5.419671 29 H 4.702739 7.518553 3.984098 10.099185 5.336693 30 H 4.706145 7.888347 4.414580 10.122288 4.368819 31 H 2.785805 4.065877 3.325264 6.016788 4.249883 32 H 3.601507 4.070148 4.524823 6.566543 4.589776 33 H 4.360239 4.428093 4.818902 4.918371 5.786217 34 H 3.652275 1.081736 3.738574 7.621176 6.600040 35 H 2.161490 2.924840 1.091332 7.066925 5.376888 21 22 23 24 25 21 H 0.000000 22 H 8.527657 0.000000 23 H 7.654074 1.777450 0.000000 24 H 8.127454 2.505083 3.065240 0.000000 25 H 7.222935 3.066527 2.509194 1.751898 0.000000 26 H 3.032878 6.713816 6.441290 6.380826 6.101596 27 H 2.262477 6.566690 5.919581 5.953401 5.245302 28 H 6.306558 7.930320 6.789982 9.267290 8.331709 29 H 6.131167 8.880924 7.954569 10.139230 9.355640 30 H 5.556704 9.171808 7.964811 10.165966 9.112841 31 H 4.036001 5.081721 3.822588 4.997577 3.735118 32 H 3.932835 5.658762 4.662100 4.732946 3.503447 33 H 5.412309 4.387351 3.138451 3.755156 2.200885 34 H 5.324995 5.426006 5.770734 5.270239 5.623576 35 H 4.855812 5.159150 4.848032 6.051259 5.797391 26 27 28 29 30 26 H 0.000000 27 H 1.763262 0.000000 28 H 6.806630 6.627198 0.000000 29 H 6.594559 6.762765 1.758574 0.000000 30 H 6.756824 6.479274 1.788323 1.785422 0.000000 31 H 4.035006 2.820190 5.311337 6.165627 5.648690 32 H 3.939435 2.374873 6.979363 7.670908 7.089089 33 H 5.075158 3.815358 6.799321 7.811773 7.297942 34 H 2.339121 3.564492 7.661365 7.572111 8.096689 35 H 3.147141 3.798101 4.658098 4.705343 5.357102 31 32 33 34 35 31 H 0.000000 32 H 1.771917 0.000000 33 H 1.769189 1.765817 0.000000 34 H 4.897479 4.905564 5.441920 0.000000 35 H 3.746199 4.833213 4.952815 3.076931 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.737055 -1.275229 -1.318589 2 8 0 4.758943 2.547858 0.661410 3 7 0 -3.259760 -1.295335 1.823504 4 7 0 0.524024 -1.463797 -0.128066 5 7 0 -3.806004 0.519866 0.510523 6 7 0 -2.573587 1.140142 -1.434542 7 6 0 3.685067 1.884104 0.034434 8 6 0 3.625569 0.493811 0.692672 9 6 0 -0.884311 -1.858741 0.162130 10 6 0 -4.491291 2.474128 -0.762908 11 6 0 0.682038 -0.025548 1.933800 12 6 0 -3.570254 1.310324 -0.541163 13 6 0 -2.985759 -0.519458 0.721316 14 6 0 2.522118 -0.374918 0.165855 15 6 0 1.266677 -0.587845 0.675483 16 6 0 -1.868336 -0.749427 -0.117683 17 6 0 1.168811 -1.901479 -1.203427 18 6 0 -1.749058 0.123198 -1.199341 19 1 0 4.841914 3.439289 0.288950 20 1 0 -4.133902 -1.048426 2.275451 21 1 0 -3.103291 -2.292831 1.771214 22 1 0 3.839447 1.775201 -1.051984 23 1 0 2.725848 2.405961 0.181453 24 1 0 4.596330 0.006016 0.551935 25 1 0 3.503007 0.627378 1.771648 26 1 0 -1.067926 -2.763838 -0.427374 27 1 0 -0.914755 -2.145473 1.216784 28 1 0 -3.917380 3.406173 -0.803917 29 1 0 -4.995473 2.370822 -1.730386 30 1 0 -5.236515 2.534020 0.031147 31 1 0 -0.230898 0.542113 1.729324 32 1 0 0.434696 -0.817409 2.650399 33 1 0 1.397702 0.643539 2.412994 34 1 0 0.727026 -2.584502 -1.916491 35 1 0 -0.930605 0.007745 -1.911949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6050168 0.1981757 0.1803273 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1438.0613176191 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70559246 A.U. after 11 cycles Convg = 0.8464D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000165653 RMS 0.000029541 Step number 28 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.70D+00 RLast= 7.39D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00039 0.00086 0.00258 0.00482 0.00970 Eigenvalues --- 0.01170 0.01200 0.01344 0.01468 0.01506 Eigenvalues --- 0.01700 0.01820 0.01874 0.02033 0.02079 Eigenvalues --- 0.02229 0.02263 0.02342 0.02641 0.03037 Eigenvalues --- 0.03514 0.04091 0.04684 0.05451 0.05511 Eigenvalues --- 0.05688 0.05986 0.06592 0.07295 0.07446 Eigenvalues --- 0.07524 0.07730 0.09654 0.10266 0.11104 Eigenvalues --- 0.13087 0.13383 0.13681 0.15727 0.15858 Eigenvalues --- 0.15969 0.16002 0.16015 0.16046 0.16059 Eigenvalues --- 0.16105 0.16306 0.16355 0.16868 0.21528 Eigenvalues --- 0.22153 0.22702 0.22841 0.22904 0.23752 Eigenvalues --- 0.24303 0.24933 0.25053 0.25256 0.25480 Eigenvalues --- 0.25689 0.27069 0.28050 0.28549 0.31863 Eigenvalues --- 0.32891 0.33594 0.33974 0.34258 0.34440 Eigenvalues --- 0.34499 0.34530 0.34580 0.34669 0.34706 Eigenvalues --- 0.34714 0.34758 0.34804 0.34867 0.34973 Eigenvalues --- 0.35467 0.35937 0.38595 0.40967 0.42115 Eigenvalues --- 0.42350 0.44037 0.44628 0.46806 0.50615 Eigenvalues --- 0.51287 0.51658 0.52686 0.52982 0.54866 Eigenvalues --- 0.56715 0.61200 0.62509 0.679131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.105 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.48411 -0.01598 -0.09787 -0.49527 0.17109 DIIS coeff's: 0.06012 -0.08682 -0.06797 0.08599 -0.05942 DIIS coeff's: -0.03221 0.05424 Cosine: 0.814 > 0.500 Length: 1.421 GDIIS step was calculated using 12 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.02267759 RMS(Int)= 0.00015918 Iteration 2 RMS(Cart)= 0.00027512 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30585 0.00016 -0.00107 0.00043 -0.00064 3.30521 R2 3.19852 0.00002 -0.00005 0.00007 0.00001 3.19853 R3 2.66369 -0.00004 0.00041 -0.00010 0.00031 2.66400 R4 1.83241 0.00001 0.00001 -0.00000 0.00000 1.83241 R5 2.59924 0.00005 0.00039 0.00019 0.00058 2.59981 R6 1.91725 0.00004 0.00009 0.00001 0.00011 1.91736 R7 1.91060 0.00005 0.00007 0.00003 0.00011 1.91071 R8 2.81791 0.00001 0.00074 0.00039 0.00113 2.81904 R9 2.64866 0.00014 -0.00054 0.00023 -0.00031 2.64835 R10 2.50965 -0.00001 0.00023 -0.00006 0.00017 2.50982 R11 2.52577 0.00000 -0.00015 0.00002 -0.00013 2.52564 R12 2.53352 0.00001 0.00008 0.00007 0.00015 2.53367 R13 2.54968 0.00000 0.00019 0.00003 0.00022 2.54990 R14 2.51365 -0.00001 -0.00018 -0.00009 -0.00027 2.51338 R15 2.90903 0.00002 -0.00030 0.00008 -0.00021 2.90882 R16 2.08384 -0.00000 -0.00009 -0.00003 -0.00013 2.08372 R17 2.08217 0.00000 0.00004 0.00001 0.00005 2.08222 R18 2.83448 0.00002 0.00031 -0.00005 0.00027 2.83475 R19 2.07020 -0.00001 -0.00005 0.00002 -0.00002 2.07018 R20 2.06755 0.00005 -0.00003 0.00004 0.00001 2.06756 R21 2.85166 0.00003 0.00010 -0.00001 0.00009 2.85174 R22 2.07046 -0.00001 -0.00021 -0.00009 -0.00029 2.07017 R23 2.06615 -0.00003 -0.00024 -0.00021 -0.00045 2.06570 R24 2.83580 0.00000 0.00003 -0.00005 -0.00002 2.83578 R25 2.06989 -0.00000 -0.00002 -0.00004 -0.00005 2.06983 R26 2.07085 0.00000 0.00007 0.00002 0.00009 2.07094 R27 2.06099 -0.00000 0.00001 0.00000 0.00002 2.06100 R28 2.82913 0.00000 0.00004 -0.00001 0.00003 2.82916 R29 2.06794 0.00002 -0.00006 0.00001 -0.00005 2.06788 R30 2.07159 -0.00003 0.00005 -0.00006 -0.00002 2.07157 R31 2.06100 0.00004 -0.00005 0.00008 0.00003 2.06103 R32 2.67611 -0.00002 0.00001 -0.00012 -0.00011 2.67600 R33 2.59188 -0.00017 0.00039 -0.00037 0.00002 2.59190 R34 2.63594 0.00000 0.00016 0.00009 0.00025 2.63619 R35 2.04419 0.00000 0.00007 -0.00005 0.00003 2.04421 R36 2.06232 -0.00000 0.00027 -0.00006 0.00021 2.06253 A1 1.58964 -0.00001 0.00021 -0.00009 0.00012 1.58976 A2 1.90417 0.00001 -0.00008 -0.00009 -0.00017 1.90400 A3 1.97286 0.00002 -0.00076 -0.00021 -0.00094 1.97191 A4 2.07631 -0.00000 -0.00033 -0.00028 -0.00059 2.07572 A5 1.97848 0.00000 -0.00059 -0.00024 -0.00080 1.97768 A6 2.15841 -0.00002 0.00019 0.00000 0.00019 2.15860 A7 2.12802 0.00004 -0.00022 0.00004 -0.00018 2.12785 A8 1.99647 -0.00002 0.00006 -0.00006 -0.00000 1.99647 A9 2.06493 0.00000 0.00009 0.00009 0.00019 2.06512 A10 2.02333 -0.00001 -0.00032 -0.00004 -0.00036 2.02297 A11 1.83852 0.00002 -0.00015 0.00004 -0.00012 1.83840 A12 1.95851 -0.00001 0.00010 -0.00017 -0.00007 1.95843 A13 1.96152 -0.00000 -0.00038 0.00017 -0.00021 1.96131 A14 1.91505 -0.00001 0.00026 -0.00004 0.00023 1.91527 A15 1.91458 -0.00001 0.00017 -0.00007 0.00011 1.91468 A16 1.87560 0.00001 0.00001 0.00007 0.00008 1.87568 A17 1.98376 -0.00001 0.00019 -0.00022 -0.00002 1.98374 A18 1.88911 0.00001 0.00021 0.00015 0.00036 1.88947 A19 1.89205 -0.00003 0.00002 -0.00025 -0.00022 1.89183 A20 1.92718 -0.00001 -0.00015 0.00019 0.00005 1.92722 A21 1.91205 0.00003 -0.00016 -0.00005 -0.00020 1.91184 A22 1.85492 0.00001 -0.00014 0.00019 0.00004 1.85496 A23 1.96609 -0.00005 -0.00032 -0.00048 -0.00080 1.96529 A24 1.84664 0.00003 -0.00023 -0.00003 -0.00026 1.84638 A25 1.85821 -0.00001 -0.00067 -0.00018 -0.00085 1.85736 A26 1.98038 0.00000 -0.00009 0.00005 -0.00004 1.98033 A27 1.93209 0.00004 0.00082 0.00048 0.00130 1.93339 A28 1.87307 -0.00001 0.00044 0.00015 0.00059 1.87366 A29 1.92183 -0.00000 0.00014 0.00002 0.00016 1.92199 A30 1.91742 -0.00000 -0.00004 -0.00008 -0.00012 1.91730 A31 1.93305 -0.00000 -0.00001 0.00002 0.00001 1.93307 A32 1.86317 0.00000 -0.00013 0.00001 -0.00012 1.86305 A33 1.91617 0.00001 0.00023 0.00015 0.00038 1.91655 A34 1.91090 -0.00000 -0.00020 -0.00012 -0.00032 1.91058 A35 1.94289 0.00001 -0.00010 0.00005 -0.00004 1.94285 A36 1.94575 0.00001 0.00005 0.00006 0.00011 1.94587 A37 1.92139 -0.00003 0.00013 -0.00014 -0.00000 1.92139 A38 1.88454 0.00000 -0.00030 0.00003 -0.00027 1.88426 A39 1.88735 0.00001 -0.00011 0.00004 -0.00008 1.88727 A40 1.87967 0.00000 0.00033 -0.00004 0.00028 1.87996 A41 2.18548 0.00000 0.00015 -0.00005 0.00010 2.18558 A42 2.05632 -0.00001 -0.00012 0.00002 -0.00011 2.05621 A43 2.04133 0.00001 -0.00003 0.00004 0.00001 2.04133 A44 2.02796 -0.00001 -0.00047 -0.00008 -0.00055 2.02741 A45 2.14163 0.00002 0.00064 0.00015 0.00079 2.14242 A46 2.11238 -0.00001 -0.00018 -0.00008 -0.00026 2.11212 A47 2.10101 -0.00004 0.00054 -0.00029 0.00025 2.10126 A48 1.92609 -0.00001 0.00006 -0.00001 0.00005 1.92614 A49 2.25594 0.00005 -0.00060 0.00030 -0.00030 2.25564 A50 2.10560 0.00003 -0.00012 0.00012 -0.00000 2.10560 A51 1.94873 0.00004 -0.00007 0.00010 0.00002 1.94875 A52 2.22868 -0.00006 0.00020 -0.00021 -0.00001 2.22867 A53 2.12241 0.00010 0.00184 0.00101 0.00285 2.12526 A54 2.15066 -0.00011 -0.00178 -0.00102 -0.00280 2.14786 A55 2.01009 0.00001 -0.00006 0.00001 -0.00005 2.01004 A56 1.96384 0.00000 -0.00025 0.00006 -0.00019 1.96365 A57 2.17386 0.00002 0.00015 -0.00001 0.00013 2.17400 A58 2.14548 -0.00002 0.00010 -0.00005 0.00005 2.14553 A59 2.16807 0.00001 0.00026 0.00007 0.00033 2.16840 A60 2.01562 0.00000 0.00009 0.00002 0.00011 2.01572 A61 2.09936 -0.00001 -0.00035 -0.00010 -0.00045 2.09891 D1 -3.12960 0.00000 -0.00038 0.00035 -0.00003 -3.12964 D2 -0.00491 0.00001 -0.00056 0.00028 -0.00029 -0.00520 D3 0.00311 -0.00000 0.00054 -0.00003 0.00051 0.00362 D4 -3.13633 0.00000 0.00061 -0.00005 0.00057 -3.13576 D5 -3.13459 -0.00001 -0.00572 -0.00202 -0.00774 3.14086 D6 1.06567 -0.00001 -0.00600 -0.00190 -0.00790 1.05777 D7 -1.05059 -0.00001 -0.00581 -0.00198 -0.00780 -1.05838 D8 0.13281 0.00002 0.00070 -0.00004 0.00068 0.13349 D9 -3.06116 0.00000 0.00058 -0.00033 0.00026 -3.06089 D10 2.51868 0.00005 -0.00150 -0.00103 -0.00254 2.51614 D11 -0.67529 0.00003 -0.00162 -0.00132 -0.00296 -0.67824 D12 1.27884 0.00000 -0.00311 -0.00084 -0.00396 1.27488 D13 -2.83122 -0.00001 -0.00359 -0.00111 -0.00470 -2.83592 D14 -0.84203 -0.00001 -0.00348 -0.00103 -0.00452 -0.84655 D15 -1.83571 0.00001 -0.00424 -0.00015 -0.00439 -1.84010 D16 0.33742 0.00000 -0.00471 -0.00042 -0.00513 0.33228 D17 2.32661 0.00000 -0.00461 -0.00034 -0.00495 2.32165 D18 0.04088 0.00001 -0.00113 0.00064 -0.00049 0.04039 D19 -3.11971 0.00001 -0.00110 0.00109 -0.00001 -3.11973 D20 -3.12592 0.00000 -0.00009 -0.00000 -0.00009 -3.12601 D21 -0.00332 0.00000 -0.00005 0.00045 0.00039 -0.00293 D22 3.11635 -0.00001 0.00065 -0.00086 -0.00021 3.11613 D23 -0.02736 -0.00002 0.00058 -0.00084 -0.00027 -0.02763 D24 -0.00053 0.00000 -0.00039 -0.00023 -0.00062 -0.00114 D25 3.13895 -0.00000 -0.00046 -0.00021 -0.00067 3.13828 D26 0.01729 -0.00000 0.00019 -0.00006 0.00013 0.01742 D27 -3.13662 -0.00000 -0.00029 0.00009 -0.00020 -3.13682 D28 3.12979 -0.00001 0.00039 -0.00020 0.00019 3.12998 D29 0.03963 -0.00000 0.00048 0.00008 0.00056 0.04019 D30 -0.04132 0.00001 -0.00035 0.00006 -0.00030 -0.04162 D31 3.11249 0.00001 0.00012 -0.00009 0.00003 3.11252 D32 0.00856 -0.00001 -0.00016 -0.00007 -0.00023 0.00833 D33 -3.11520 0.00001 0.00019 0.00031 0.00051 -3.11470 D34 3.13055 0.00001 -0.00095 -0.00127 -0.00221 3.12834 D35 -1.00493 -0.00000 -0.00084 -0.00105 -0.00190 -1.00683 D36 1.00009 0.00001 -0.00089 -0.00088 -0.00177 0.99832 D37 -1.04105 0.00000 -0.00077 -0.00147 -0.00224 -1.04329 D38 1.10666 -0.00001 -0.00067 -0.00126 -0.00193 1.10472 D39 3.11168 -0.00000 -0.00072 -0.00109 -0.00181 3.10988 D40 1.01562 0.00001 -0.00050 -0.00145 -0.00195 1.01367 D41 -3.11986 -0.00000 -0.00040 -0.00124 -0.00164 -3.12150 D42 -1.11483 0.00000 -0.00044 -0.00107 -0.00151 -1.11634 D43 1.43657 -0.00000 0.00477 -0.00140 0.00337 1.43994 D44 -1.68456 -0.00001 0.00497 -0.00130 0.00367 -1.68089 D45 -0.69013 -0.00000 0.00446 -0.00158 0.00288 -0.68726 D46 2.47193 -0.00001 0.00466 -0.00149 0.00318 2.47510 D47 -2.72727 -0.00003 0.00481 -0.00190 0.00292 -2.72436 D48 0.43479 -0.00003 0.00502 -0.00180 0.00322 0.43800 D49 -2.47083 0.00003 0.01967 0.01013 0.02980 -2.44102 D50 0.66326 0.00003 0.02031 0.00958 0.02989 0.69315 D51 1.71464 0.00003 0.02028 0.01050 0.03077 1.74541 D52 -1.43446 0.00003 0.02092 0.00994 0.03086 -1.40360 D53 -0.39248 0.00002 0.01917 0.00992 0.02908 -0.36340 D54 2.74160 0.00001 0.01981 0.00936 0.02917 2.77077 D55 2.16455 0.00001 0.00363 0.00218 0.00581 2.17036 D56 -0.98834 0.00002 0.00319 0.00232 0.00551 -0.98283 D57 -2.07139 0.00001 0.00353 0.00215 0.00569 -2.06570 D58 1.05891 0.00001 0.00310 0.00229 0.00539 1.06430 D59 0.04181 0.00001 0.00326 0.00196 0.00521 0.04702 D60 -3.11108 0.00001 0.00282 0.00210 0.00492 -3.10616 D61 -1.03342 -0.00002 0.00349 -0.00105 0.00245 -1.03097 D62 2.13049 -0.00002 0.00347 -0.00158 0.00188 2.13237 D63 1.07214 -0.00001 0.00308 -0.00093 0.00215 1.07428 D64 -2.04714 -0.00001 0.00305 -0.00147 0.00158 -2.04556 D65 -3.12612 -0.00002 0.00361 -0.00104 0.00257 -3.12355 D66 0.03779 -0.00002 0.00358 -0.00157 0.00201 0.03980 D67 -0.01851 0.00000 -0.00018 -0.00030 -0.00048 -0.01899 D68 3.13003 0.00001 -0.00077 0.00022 -0.00055 3.12948 D69 3.06824 -0.00001 -0.00032 -0.00060 -0.00092 3.06732 D70 -0.06641 -0.00000 -0.00090 -0.00009 -0.00099 -0.06740 D71 0.00546 -0.00001 0.00045 -0.00045 0.00000 0.00547 D72 3.12640 -0.00000 0.00047 0.00005 0.00052 3.12692 D73 3.12822 -0.00000 0.00028 -0.00054 -0.00027 3.12795 D74 -0.03403 -0.00000 0.00030 -0.00005 0.00025 -0.03378 D75 -3.09239 0.00002 0.00014 0.00061 0.00075 -3.09164 D76 0.03057 -0.00001 -0.00022 0.00021 -0.00001 0.03055 D77 0.04213 0.00001 0.00075 0.00009 0.00085 0.04298 D78 -3.11809 -0.00002 0.00039 -0.00031 0.00008 -3.11801 Item Value Threshold Converged? Maximum Force 0.000166 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.113351 0.010000 NO RMS Displacement 0.022698 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.758901 0.000000 3 N 6.758148 8.916582 0.000000 4 N 2.519925 5.885549 4.250759 0.000000 5 N 7.016837 8.766329 2.305852 4.797937 0.000000 6 N 5.838887 7.767794 4.125825 4.255118 2.384819 7 C 3.567214 1.409731 7.800135 4.606306 7.596446 8 C 2.822097 2.346124 7.163749 3.758318 7.407448 9 C 3.956144 7.176044 2.957651 1.491773 3.784861 10 C 8.154332 9.338241 4.734203 6.403874 2.430987 11 C 4.044858 4.981970 4.092965 2.518765 4.711772 12 C 6.855497 8.489603 3.532446 4.959386 1.336512 13 C 6.114241 8.297797 1.375763 3.725395 1.340761 14 C 1.749042 3.713804 6.055326 2.294324 6.380476 15 C 2.570914 4.691686 4.692159 1.401449 5.175554 16 C 4.788921 7.438149 2.450701 2.496627 2.399902 17 C 1.692591 6.014561 5.398586 1.328141 5.789939 18 C 4.709006 7.210127 3.665617 2.978564 2.703778 19 H 5.408503 0.969672 9.458668 6.546040 9.094186 20 H 7.743397 9.665086 1.014623 5.247054 2.382574 21 H 6.683654 9.259135 1.011102 4.173938 3.160700 22 H 3.258497 2.092453 8.216253 4.726859 7.875703 23 H 3.976292 2.093812 7.176672 4.460472 6.769632 24 H 2.931402 2.550455 8.029087 4.382950 8.394278 25 H 3.708250 2.548008 6.984201 4.105460 7.389283 26 H 4.181616 7.958328 3.494145 2.077224 4.386688 27 H 4.529009 7.383528 2.564231 2.083784 3.996790 28 H 8.135627 8.818729 5.428090 6.618554 3.175262 29 H 8.566159 10.045300 5.390290 6.911857 3.138361 30 H 8.925603 9.972007 4.666866 7.005500 2.516504 31 H 4.625918 5.479768 3.487939 2.835046 3.743981 32 H 4.611088 5.823958 3.767775 2.854871 4.912111 33 H 4.404292 4.235785 5.022941 3.414697 5.507702 34 H 2.472325 7.018829 5.630758 2.120419 6.012549 35 H 3.951375 6.790391 4.591565 2.746463 3.794373 6 7 8 9 10 6 N 0.000000 7 C 6.483525 0.000000 8 C 6.597864 1.539280 0.000000 9 C 3.793044 5.906935 5.114729 0.000000 10 C 2.430771 8.217248 8.467473 5.713064 0.000000 11 C 4.839357 4.030219 3.236170 2.992529 6.337010 12 C 1.349349 7.285786 7.336009 4.213265 1.500632 13 C 2.752069 7.094892 6.664213 2.555929 3.664893 14 C 5.561018 2.544192 1.500085 3.716127 7.616674 15 C 4.719057 3.515399 2.595071 2.551099 6.669900 16 C 2.408929 6.143889 5.688670 1.509078 4.205579 17 C 4.828101 4.711851 3.920352 2.466636 7.164462 18 C 1.330022 5.863575 5.728902 2.553508 3.638074 19 H 7.967357 1.954946 3.212093 7.801790 9.421060 20 H 4.580743 8.592696 8.021222 3.964569 4.663909 21 H 4.727197 8.123915 7.332054 2.781877 5.573276 22 H 6.465516 1.102656 2.175224 6.082787 8.346307 23 H 5.696141 1.101865 2.174201 5.584601 7.258133 24 H 7.536137 2.150842 1.095491 5.803562 9.495031 25 H 6.905004 2.151580 1.094104 5.293945 8.575695 26 H 4.293629 6.662519 5.822589 1.095487 6.266178 27 H 4.540150 6.228105 5.278748 1.093122 6.172376 28 H 2.707042 7.776466 8.208980 6.152053 1.095308 29 H 2.734818 8.873453 9.152715 6.194365 1.095896 30 H 3.344055 8.907215 9.088546 6.185497 1.090635 31 H 3.995126 4.470483 3.994474 2.939207 5.289802 32 H 5.448888 4.966333 3.965370 3.004449 6.831304 33 H 5.564468 3.520041 2.818395 4.066745 6.922259 34 H 4.995798 5.704230 4.968575 2.728659 7.358814 35 H 2.051771 5.397385 5.313813 2.787161 4.481379 11 12 13 14 15 11 C 0.000000 12 C 5.089215 0.000000 13 C 3.864225 2.298744 0.000000 14 C 2.575591 6.352596 5.519008 0.000000 15 C 1.497128 5.329492 4.233446 1.371576 0.000000 16 C 3.347845 2.705196 1.416077 4.414157 3.235697 17 C 3.687558 5.760987 4.782352 2.456881 2.294604 18 C 3.986374 2.271113 2.373073 4.527393 3.636793 19 H 5.655986 8.701575 8.751357 4.466009 5.398166 20 H 4.880065 3.715649 2.003050 6.980775 5.617205 21 H 4.370286 4.306292 2.064182 6.135528 4.792720 22 H 4.701359 7.427863 7.392227 2.801389 3.896694 23 H 3.621835 6.414479 6.406711 2.787596 3.363658 24 H 4.152244 8.332142 7.580790 2.144100 3.385115 25 H 2.900658 7.463875 6.645083 2.131953 2.771367 26 H 4.018105 4.782412 3.181224 4.353206 3.377233 27 H 2.752416 4.702666 2.678782 4.006937 2.735814 28 H 6.357356 2.140675 4.314939 7.517666 6.702175 29 H 7.166167 2.137733 4.288465 8.228645 7.333137 30 H 6.698552 2.145094 3.855653 8.265494 7.223712 31 H 1.094275 4.100057 3.083179 3.296635 2.151734 32 H 1.096228 5.539960 3.912307 3.274682 2.155359 33 H 1.090648 5.805793 4.806169 2.711352 2.133662 34 H 4.623304 5.961499 5.009296 3.527057 3.315995 35 H 4.206692 3.247045 3.381638 4.084469 3.480052 16 17 18 19 20 16 C 0.000000 17 C 3.426705 0.000000 18 C 1.395012 3.554023 0.000000 19 H 7.917087 6.651993 7.548472 0.000000 20 H 3.309090 6.399190 4.373940 10.168651 0.000000 21 H 2.735355 5.229799 4.062302 9.870085 1.692266 22 H 6.308495 4.549484 5.847289 2.357745 9.046050 23 H 5.575179 4.784579 5.230335 2.359886 7.901155 24 H 6.541609 4.297390 6.600346 3.451141 8.919198 25 H 5.855848 4.548770 6.076590 3.450126 7.779409 26 H 2.189508 2.519050 3.051225 8.596477 4.459443 27 H 2.154641 3.201243 3.420979 8.074786 3.559658 28 H 4.683972 7.350179 3.952836 8.804620 5.421147 29 H 4.702723 7.525027 3.985293 10.101847 5.331698 30 H 4.705912 7.883421 4.414233 10.078617 4.367137 31 H 2.779355 4.065239 3.344072 6.016064 4.188442 32 H 3.598733 4.070771 4.540086 6.563369 4.537069 33 H 4.355078 4.428048 4.838094 4.914705 5.720908 34 H 3.655641 1.081750 3.734099 7.622018 6.615916 35 H 2.161432 2.929982 1.091445 7.117658 5.376672 21 22 23 24 25 21 H 0.000000 22 H 8.504195 0.000000 23 H 7.614957 1.777468 0.000000 24 H 8.102011 2.504700 3.065429 0.000000 25 H 7.183347 3.066366 2.509591 1.751921 0.000000 26 H 3.066330 6.713771 6.437640 6.382407 6.102487 27 H 2.252907 6.567658 5.917766 5.954881 5.246509 28 H 6.307933 7.903415 6.768213 9.251686 8.324182 29 H 6.127453 8.885140 7.955073 10.142529 9.358137 30 H 5.555841 9.136771 7.923210 10.138031 9.082829 31 H 3.986426 5.079679 3.818061 4.999102 3.737503 32 H 3.884303 5.656256 4.655780 4.733529 3.501901 33 H 5.361971 4.382885 3.130485 3.756683 2.202350 34 H 5.349344 5.429359 5.770803 5.270101 5.623123 35 H 4.856863 5.204191 4.899435 6.089502 5.843044 26 27 28 29 30 26 H 0.000000 27 H 1.763329 0.000000 28 H 6.802142 6.635980 0.000000 29 H 6.592237 6.762844 1.758510 0.000000 30 H 6.762483 6.482128 1.788545 1.785263 0.000000 31 H 4.033505 2.822682 5.312767 6.160673 5.622132 32 H 3.943311 2.379241 6.984451 7.666980 7.070434 33 H 5.076443 3.818878 6.795187 7.806362 7.264945 34 H 2.337649 3.561957 7.649802 7.580400 8.099447 35 H 3.122094 3.801332 4.656204 4.707778 5.357007 31 32 33 34 35 31 H 0.000000 32 H 1.771710 0.000000 33 H 1.769129 1.766005 0.000000 34 H 4.896698 4.906336 5.441892 0.000000 35 H 3.782916 4.862293 4.994129 3.063421 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.738801 -1.280406 -1.311692 2 8 0 4.740059 2.565937 0.649877 3 7 0 -3.225496 -1.251910 1.866187 4 7 0 0.525174 -1.468667 -0.122391 5 7 0 -3.786737 0.534771 0.520924 6 7 0 -2.590087 1.101354 -1.462601 7 6 0 3.670755 1.893155 0.024343 8 6 0 3.618758 0.505477 0.688441 9 6 0 -0.882662 -1.866815 0.168919 10 6 0 -4.486741 2.462185 -0.784743 11 6 0 0.675768 -0.015585 1.929450 12 6 0 -3.567691 1.298632 -0.553692 13 6 0 -2.968303 -0.504309 0.740279 14 6 0 2.519140 -0.371043 0.166130 15 6 0 1.263886 -0.584851 0.675878 16 6 0 -1.868843 -0.760314 -0.114662 17 6 0 1.172803 -1.911789 -1.193921 18 6 0 -1.766812 0.085484 -1.219322 19 1 0 4.822577 3.453731 0.268728 20 1 0 -4.089733 -0.988379 2.327819 21 1 0 -3.077925 -2.251657 1.833717 22 1 0 3.827102 1.780761 -1.061370 23 1 0 2.708379 2.410122 0.168165 24 1 0 4.591802 0.021776 0.549445 25 1 0 3.495939 0.643219 1.766868 26 1 0 -1.063646 -2.773585 -0.418536 27 1 0 -0.911407 -2.150807 1.224114 28 1 0 -3.908483 3.388927 -0.865172 29 1 0 -5.014928 2.335975 -1.736624 30 1 0 -5.212330 2.548343 0.024937 31 1 0 -0.239996 0.545633 1.720052 32 1 0 0.431923 -0.802913 2.652202 33 1 0 1.387690 0.661134 2.403508 34 1 0 0.734395 -2.601661 -1.902482 35 1 0 -0.962979 -0.051821 -1.944754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6023378 0.1987013 0.1810649 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1438.4744613867 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70560029 A.U. after 11 cycles Convg = 0.9126D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000252799 RMS 0.000038989 Step number 29 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.59D+00 RLast= 7.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00072 0.00259 0.00560 0.00917 Eigenvalues --- 0.01138 0.01183 0.01353 0.01463 0.01496 Eigenvalues --- 0.01703 0.01846 0.01891 0.02033 0.02075 Eigenvalues --- 0.02231 0.02266 0.02353 0.02679 0.03110 Eigenvalues --- 0.03505 0.04097 0.04698 0.05459 0.05563 Eigenvalues --- 0.05704 0.06027 0.06597 0.07294 0.07463 Eigenvalues --- 0.07524 0.07730 0.09644 0.10256 0.11125 Eigenvalues --- 0.13018 0.13339 0.13678 0.15613 0.15853 Eigenvalues --- 0.15973 0.16002 0.16014 0.16048 0.16080 Eigenvalues --- 0.16110 0.16315 0.16348 0.16873 0.20291 Eigenvalues --- 0.22048 0.22440 0.22646 0.22868 0.23455 Eigenvalues --- 0.24306 0.24923 0.25061 0.25248 0.25366 Eigenvalues --- 0.25733 0.27194 0.27324 0.28711 0.32074 Eigenvalues --- 0.33295 0.33968 0.34045 0.34257 0.34439 Eigenvalues --- 0.34505 0.34529 0.34586 0.34673 0.34701 Eigenvalues --- 0.34707 0.34731 0.34796 0.34897 0.35121 Eigenvalues --- 0.35768 0.36154 0.38799 0.40977 0.42134 Eigenvalues --- 0.42729 0.44058 0.44720 0.47245 0.50594 Eigenvalues --- 0.51312 0.51743 0.52717 0.52998 0.55182 Eigenvalues --- 0.61190 0.62389 0.63664 0.686611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.062 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14050 0.41792 -0.42309 0.02167 -0.29196 DIIS coeff's: 0.23963 -0.02816 -0.08905 -0.03258 0.09547 DIIS coeff's: -0.09119 -0.02868 0.06952 Cosine: 0.666 > 0.500 Length: 1.762 GDIIS step was calculated using 13 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.02387075 RMS(Int)= 0.00017748 Iteration 2 RMS(Cart)= 0.00030569 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30521 0.00025 -0.00073 0.00049 -0.00025 3.30496 R2 3.19853 0.00004 -0.00006 0.00008 0.00002 3.19855 R3 2.66400 -0.00010 0.00033 -0.00008 0.00025 2.66426 R4 1.83241 0.00001 0.00001 -0.00001 0.00000 1.83242 R5 2.59981 -0.00003 0.00031 0.00024 0.00056 2.60037 R6 1.91736 0.00001 0.00010 0.00002 0.00012 1.91748 R7 1.91071 0.00002 0.00007 0.00005 0.00012 1.91082 R8 2.81904 0.00005 0.00069 0.00052 0.00121 2.82025 R9 2.64835 0.00021 -0.00036 0.00026 -0.00011 2.64825 R10 2.50982 -0.00007 0.00020 -0.00010 0.00010 2.50992 R11 2.52564 0.00000 -0.00013 0.00000 -0.00012 2.52552 R12 2.53367 0.00005 0.00010 0.00007 0.00018 2.53385 R13 2.54990 0.00002 0.00016 0.00006 0.00022 2.55012 R14 2.51338 -0.00002 -0.00017 -0.00012 -0.00029 2.51309 R15 2.90882 0.00005 -0.00016 0.00009 -0.00007 2.90875 R16 2.08372 0.00001 -0.00009 -0.00003 -0.00011 2.08361 R17 2.08222 0.00000 0.00000 0.00004 0.00004 2.08226 R18 2.83475 -0.00002 0.00025 -0.00005 0.00020 2.83495 R19 2.07018 -0.00002 -0.00007 0.00003 -0.00005 2.07013 R20 2.06756 0.00006 -0.00003 0.00002 -0.00002 2.06754 R21 2.85174 -0.00003 0.00012 -0.00005 0.00007 2.85181 R22 2.07017 -0.00001 -0.00020 -0.00012 -0.00031 2.06986 R23 2.06570 -0.00001 -0.00027 -0.00022 -0.00049 2.06521 R24 2.83578 -0.00001 0.00003 -0.00005 -0.00002 2.83576 R25 2.06983 -0.00001 -0.00002 -0.00004 -0.00007 2.06977 R26 2.07094 -0.00000 0.00006 0.00003 0.00009 2.07103 R27 2.06100 -0.00000 0.00001 -0.00000 0.00001 2.06101 R28 2.82916 -0.00000 0.00004 0.00002 0.00007 2.82923 R29 2.06788 0.00000 -0.00004 -0.00002 -0.00006 2.06783 R30 2.07157 -0.00003 0.00001 -0.00006 -0.00005 2.07152 R31 2.06103 0.00003 -0.00005 0.00006 0.00001 2.06103 R32 2.67600 -0.00003 0.00000 -0.00011 -0.00011 2.67589 R33 2.59190 -0.00015 0.00024 -0.00029 -0.00004 2.59186 R34 2.63619 0.00002 0.00015 0.00010 0.00025 2.63644 R35 2.04421 -0.00002 0.00007 -0.00004 0.00003 2.04424 R36 2.06253 -0.00004 0.00024 -0.00003 0.00021 2.06274 A1 1.58976 -0.00004 0.00015 -0.00010 0.00005 1.58980 A2 1.90400 0.00003 -0.00006 -0.00005 -0.00011 1.90389 A3 1.97191 0.00002 -0.00079 -0.00028 -0.00103 1.97088 A4 2.07572 -0.00002 -0.00041 -0.00035 -0.00073 2.07499 A5 1.97768 0.00001 -0.00066 -0.00037 -0.00097 1.97670 A6 2.15860 -0.00004 0.00013 -0.00000 0.00013 2.15873 A7 2.12785 0.00007 -0.00014 0.00005 -0.00009 2.12776 A8 1.99647 -0.00003 0.00003 -0.00007 -0.00004 1.99642 A9 2.06512 0.00001 0.00010 0.00011 0.00021 2.06533 A10 2.02297 0.00001 -0.00031 -0.00006 -0.00037 2.02260 A11 1.83840 0.00004 -0.00014 0.00009 -0.00005 1.83835 A12 1.95843 -0.00001 0.00015 -0.00015 -0.00000 1.95843 A13 1.96131 -0.00001 -0.00033 0.00012 -0.00022 1.96110 A14 1.91527 -0.00002 0.00025 -0.00004 0.00021 1.91548 A15 1.91468 -0.00002 -0.00001 -0.00000 -0.00001 1.91467 A16 1.87568 0.00001 0.00009 -0.00001 0.00008 1.87576 A17 1.98374 -0.00000 0.00004 -0.00021 -0.00017 1.98357 A18 1.88947 -0.00000 0.00018 0.00022 0.00040 1.88987 A19 1.89183 -0.00003 0.00003 -0.00033 -0.00030 1.89153 A20 1.92722 -0.00001 -0.00012 0.00022 0.00010 1.92733 A21 1.91184 0.00003 -0.00008 -0.00003 -0.00011 1.91173 A22 1.85496 0.00001 -0.00006 0.00015 0.00009 1.85505 A23 1.96529 -0.00005 -0.00038 -0.00057 -0.00095 1.96434 A24 1.84638 0.00003 -0.00018 -0.00005 -0.00023 1.84615 A25 1.85736 -0.00001 -0.00067 -0.00017 -0.00084 1.85652 A26 1.98033 -0.00002 -0.00010 -0.00005 -0.00015 1.98018 A27 1.93339 0.00006 0.00087 0.00068 0.00155 1.93494 A28 1.87366 -0.00001 0.00041 0.00016 0.00056 1.87423 A29 1.92199 -0.00001 0.00012 0.00003 0.00015 1.92214 A30 1.91730 -0.00001 -0.00007 -0.00008 -0.00015 1.91716 A31 1.93307 0.00000 0.00000 0.00001 0.00001 1.93308 A32 1.86305 0.00001 -0.00012 0.00000 -0.00011 1.86294 A33 1.91655 0.00001 0.00024 0.00019 0.00043 1.91698 A34 1.91058 -0.00000 -0.00019 -0.00016 -0.00035 1.91023 A35 1.94285 0.00002 -0.00007 0.00004 -0.00004 1.94282 A36 1.94587 0.00001 0.00003 0.00012 0.00015 1.94602 A37 1.92139 -0.00004 0.00010 -0.00011 -0.00001 1.92138 A38 1.88426 -0.00000 -0.00027 -0.00001 -0.00028 1.88399 A39 1.88727 0.00001 -0.00010 0.00003 -0.00007 1.88721 A40 1.87996 -0.00000 0.00031 -0.00007 0.00024 1.88020 A41 2.18558 -0.00002 0.00014 -0.00005 0.00009 2.18567 A42 2.05621 0.00001 -0.00010 -0.00000 -0.00011 2.05610 A43 2.04133 0.00000 -0.00004 0.00005 0.00001 2.04134 A44 2.02741 -0.00002 -0.00046 -0.00016 -0.00062 2.02679 A45 2.14242 0.00003 0.00065 0.00024 0.00089 2.14331 A46 2.11212 -0.00001 -0.00018 -0.00011 -0.00029 2.11183 A47 2.10126 -0.00004 0.00009 -0.00029 -0.00020 2.10105 A48 1.92614 -0.00001 0.00005 -0.00003 0.00001 1.92615 A49 2.25564 0.00005 -0.00014 0.00033 0.00018 2.25582 A50 2.10560 0.00007 -0.00024 0.00008 -0.00016 2.10544 A51 1.94875 0.00003 -0.00005 0.00010 0.00005 1.94880 A52 2.22867 -0.00010 0.00029 -0.00017 0.00012 2.22878 A53 2.12526 0.00010 0.00185 0.00126 0.00311 2.12837 A54 2.14786 -0.00011 -0.00180 -0.00127 -0.00307 2.14479 A55 2.01004 0.00001 -0.00005 0.00001 -0.00004 2.01000 A56 1.96365 0.00005 -0.00018 0.00011 -0.00007 1.96359 A57 2.17400 -0.00002 0.00013 -0.00003 0.00010 2.17410 A58 2.14553 -0.00004 0.00004 -0.00008 -0.00004 2.14549 A59 2.16840 0.00000 0.00026 0.00009 0.00035 2.16875 A60 2.01572 0.00001 0.00007 0.00006 0.00013 2.01585 A61 2.09891 -0.00001 -0.00033 -0.00016 -0.00048 2.09843 D1 -3.12964 0.00001 -0.00003 0.00017 0.00013 -3.12951 D2 -0.00520 0.00001 -0.00050 0.00025 -0.00025 -0.00545 D3 0.00362 -0.00001 0.00049 -0.00008 0.00041 0.00403 D4 -3.13576 -0.00000 0.00049 0.00012 0.00061 -3.13515 D5 3.14086 0.00000 -0.00540 -0.00200 -0.00740 3.13346 D6 1.05777 0.00000 -0.00569 -0.00193 -0.00762 1.05015 D7 -1.05838 0.00000 -0.00567 -0.00189 -0.00756 -1.06594 D8 0.13349 0.00001 0.00086 0.00012 0.00100 0.13449 D9 -3.06089 0.00001 0.00085 -0.00034 0.00053 -3.06036 D10 2.51614 0.00003 -0.00149 -0.00126 -0.00277 2.51337 D11 -0.67824 0.00002 -0.00150 -0.00171 -0.00323 -0.68148 D12 1.27488 0.00002 -0.00258 -0.00110 -0.00368 1.27120 D13 -2.83592 -0.00001 -0.00307 -0.00156 -0.00463 -2.84055 D14 -0.84655 -0.00002 -0.00299 -0.00148 -0.00446 -0.85101 D15 -1.84010 0.00004 -0.00328 -0.00022 -0.00350 -1.84360 D16 0.33228 0.00000 -0.00378 -0.00068 -0.00445 0.32783 D17 2.32165 -0.00000 -0.00369 -0.00060 -0.00429 2.31737 D18 0.04039 0.00002 -0.00088 0.00078 -0.00010 0.04029 D19 -3.11973 0.00001 -0.00070 0.00113 0.00043 -3.11929 D20 -3.12601 0.00001 -0.00023 -0.00004 -0.00026 -3.12627 D21 -0.00293 0.00000 -0.00005 0.00031 0.00027 -0.00267 D22 3.11613 -0.00000 0.00030 -0.00092 -0.00062 3.11551 D23 -0.02763 -0.00001 0.00029 -0.00111 -0.00082 -0.02845 D24 -0.00114 0.00001 -0.00035 -0.00012 -0.00046 -0.00161 D25 3.13828 -0.00000 -0.00036 -0.00031 -0.00066 3.13761 D26 0.01742 -0.00000 0.00017 -0.00017 -0.00000 0.01742 D27 -3.13682 -0.00000 -0.00038 -0.00008 -0.00046 -3.13728 D28 3.12998 -0.00001 0.00040 -0.00026 0.00014 3.13012 D29 0.04019 0.00000 0.00038 0.00018 0.00056 0.04075 D30 -0.04162 0.00000 -0.00036 0.00008 -0.00028 -0.04190 D31 3.11252 0.00000 0.00018 -0.00000 0.00018 3.11270 D32 0.00833 0.00000 0.00001 -0.00001 -0.00000 0.00833 D33 -3.11470 -0.00000 0.00009 0.00012 0.00021 -3.11449 D34 3.12834 0.00001 -0.00071 -0.00177 -0.00248 3.12586 D35 -1.00683 -0.00000 -0.00070 -0.00147 -0.00217 -1.00900 D36 0.99832 -0.00000 -0.00066 -0.00135 -0.00201 0.99631 D37 -1.04329 0.00001 -0.00048 -0.00193 -0.00240 -1.04569 D38 1.10472 0.00000 -0.00047 -0.00162 -0.00209 1.10264 D39 3.10988 0.00000 -0.00043 -0.00150 -0.00193 3.10795 D40 1.01367 0.00001 -0.00023 -0.00196 -0.00219 1.01148 D41 -3.12150 -0.00001 -0.00022 -0.00165 -0.00188 -3.12337 D42 -1.11634 -0.00001 -0.00018 -0.00154 -0.00172 -1.11806 D43 1.43994 -0.00000 0.00414 -0.00153 0.00261 1.44255 D44 -1.68089 -0.00001 0.00470 -0.00163 0.00307 -1.67782 D45 -0.68726 0.00001 0.00397 -0.00184 0.00213 -0.68513 D46 2.47510 -0.00000 0.00452 -0.00193 0.00259 2.47769 D47 -2.72436 -0.00002 0.00416 -0.00213 0.00203 -2.72233 D48 0.43800 -0.00003 0.00471 -0.00222 0.00248 0.44049 D49 -2.44102 0.00002 0.01910 0.01223 0.03133 -2.40970 D50 0.69315 0.00001 0.01970 0.01140 0.03110 0.72424 D51 1.74541 0.00003 0.01969 0.01276 0.03245 1.77786 D52 -1.40360 0.00002 0.02029 0.01193 0.03222 -1.37138 D53 -0.36340 0.00002 0.01860 0.01209 0.03069 -0.33271 D54 2.77077 0.00001 0.01920 0.01126 0.03046 2.80123 D55 2.17036 0.00002 0.00372 0.00288 0.00660 2.17696 D56 -0.98283 0.00002 0.00323 0.00295 0.00618 -0.97664 D57 -2.06570 0.00002 0.00361 0.00285 0.00647 -2.05923 D58 1.06430 0.00002 0.00311 0.00293 0.00605 1.07035 D59 0.04702 0.00001 0.00333 0.00261 0.00595 0.05297 D60 -3.10616 0.00001 0.00284 0.00269 0.00553 -3.10063 D61 -1.03097 -0.00004 0.00255 -0.00216 0.00039 -1.03059 D62 2.13237 -0.00003 0.00235 -0.00258 -0.00024 2.13214 D63 1.07428 -0.00002 0.00217 -0.00207 0.00011 1.07439 D64 -2.04556 -0.00001 0.00197 -0.00249 -0.00052 -2.04607 D65 -3.12355 -0.00005 0.00265 -0.00215 0.00050 -3.12305 D66 0.03980 -0.00004 0.00245 -0.00257 -0.00012 0.03968 D67 -0.01899 0.00000 -0.00010 -0.00041 -0.00051 -0.01950 D68 3.12948 0.00001 -0.00065 0.00036 -0.00028 3.12919 D69 3.06732 -0.00001 -0.00012 -0.00089 -0.00101 3.06631 D70 -0.06740 0.00000 -0.00066 -0.00011 -0.00078 -0.06818 D71 0.00547 -0.00001 0.00040 -0.00036 0.00004 0.00551 D72 3.12692 -0.00002 0.00058 0.00003 0.00062 3.12754 D73 3.12795 -0.00001 -0.00010 -0.00027 -0.00038 3.12757 D74 -0.03378 -0.00001 0.00008 0.00012 0.00019 -0.03358 D75 -3.09164 0.00001 -0.00009 0.00081 0.00072 -3.09093 D76 0.03055 0.00001 -0.00017 0.00067 0.00050 0.03106 D77 0.04298 -0.00000 0.00047 0.00004 0.00051 0.04349 D78 -3.11801 0.00000 0.00040 -0.00010 0.00030 -3.11771 Item Value Threshold Converged? Maximum Force 0.000253 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.118010 0.010000 NO RMS Displacement 0.023896 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.760660 0.000000 3 N 6.744475 8.862073 0.000000 4 N 2.519917 5.884733 4.239777 0.000000 5 N 7.004830 8.727486 2.305736 4.789778 0.000000 6 N 5.841904 7.781530 4.126465 4.258036 2.384924 7 C 3.568369 1.409866 7.752351 4.605449 7.561700 8 C 2.821905 2.346154 7.121452 3.758432 7.379439 9 C 3.956732 7.175030 2.962707 1.492411 3.786254 10 C 8.145213 9.316250 4.733898 6.399350 2.430846 11 C 4.044795 4.978885 4.039943 2.518633 4.683072 12 C 6.848711 8.472459 3.532514 4.955644 1.336447 13 C 6.104734 8.263474 1.376059 3.717543 1.340854 14 C 1.748910 3.713865 6.023327 2.294300 6.358940 15 C 2.570794 4.690265 4.659047 1.401393 5.155249 16 C 4.789037 7.433124 2.451505 2.496394 2.399737 17 C 1.692600 6.015151 5.398008 1.328192 5.786446 18 C 4.717429 7.231506 3.666294 2.985458 2.703465 19 H 5.408739 0.969674 9.405402 6.545553 9.055886 20 H 7.727342 9.598795 1.014687 5.235148 2.381296 21 H 6.681169 9.215904 1.011163 4.169640 3.159870 22 H 3.261360 2.092523 8.177391 4.727477 7.845362 23 H 3.976426 2.093798 7.123351 4.457909 6.730386 24 H 2.930547 2.551800 7.991505 4.383372 8.368780 25 H 3.707682 2.546792 6.934868 4.105773 7.359561 26 H 4.181609 7.957438 3.521529 2.077479 4.396510 27 H 4.528283 7.383386 2.562516 2.083517 3.998994 28 H 8.117110 8.797001 5.430587 6.611330 3.177279 29 H 8.572503 10.045685 5.387230 6.914478 3.135963 30 H 8.909641 9.926253 4.666348 6.996611 2.516496 31 H 4.625568 5.476091 3.429674 2.834700 3.710758 32 H 4.611377 5.821192 3.715459 2.854876 4.888002 33 H 4.404274 4.231996 4.963025 3.414593 5.473421 34 H 2.472410 7.019823 5.644914 2.120456 6.017645 35 H 3.973291 6.842282 4.592232 2.762027 3.794184 6 7 8 9 10 6 N 0.000000 7 C 6.496371 0.000000 8 C 6.610823 1.539244 0.000000 9 C 3.791694 5.906066 5.115517 0.000000 10 C 2.430868 8.197490 8.453738 5.712998 0.000000 11 C 4.853009 4.027759 3.236585 2.992791 6.328133 12 C 1.349468 7.270188 7.325219 4.213217 1.500621 13 C 2.752462 7.064104 6.638295 2.558121 3.664961 14 C 5.570635 2.544108 1.500189 3.716758 7.605864 15 C 4.728824 3.514098 2.595259 2.551705 6.661611 16 C 2.409138 6.139618 5.686532 1.509115 4.205517 17 C 4.827282 4.712085 3.920372 2.467187 7.159817 18 C 1.329869 5.884339 5.748927 2.551531 3.637845 19 H 7.982878 1.954994 3.212063 7.801494 9.399411 20 H 4.580064 8.535373 7.971257 3.969411 4.662030 21 H 4.727549 8.087600 7.299229 2.789168 5.572131 22 H 6.476010 1.102597 2.175301 6.083324 8.326549 23 H 5.710217 1.101885 2.174178 5.581699 7.236615 24 H 7.546940 2.151092 1.095467 5.804900 9.481311 25 H 6.921490 2.151319 1.094095 5.295130 8.564040 26 H 4.282716 6.661231 5.823433 1.095322 6.265582 27 H 4.544250 6.228182 5.280132 1.092863 6.176679 28 H 2.704887 7.754693 8.195428 6.151765 1.095274 29 H 2.737188 8.875506 9.155863 6.194009 1.095944 30 H 3.344096 8.866899 9.057452 6.185960 1.090640 31 H 4.010565 4.467548 3.994759 2.939005 5.280610 32 H 5.460156 4.964247 3.966060 3.004692 6.825192 33 H 5.580525 3.517157 2.818901 4.067038 6.910430 34 H 4.990204 5.704799 4.968602 2.728993 7.357170 35 H 2.051806 5.448467 5.359505 2.783314 4.481495 11 12 13 14 15 11 C 0.000000 12 C 5.080958 0.000000 13 C 3.832673 2.298911 0.000000 14 C 2.575677 6.343902 5.498717 0.000000 15 C 1.497162 5.322338 4.212433 1.371554 0.000000 16 C 3.343723 2.705140 1.416020 4.412571 3.233599 17 C 3.687507 5.757708 4.780971 2.456847 2.294567 18 C 4.005709 2.270822 2.373106 4.543904 3.653135 19 H 5.654986 8.685252 8.718173 4.465999 5.397655 20 H 4.821659 3.714335 2.002698 6.944022 5.580680 21 H 4.321638 4.305756 2.064070 6.112624 4.766303 22 H 4.699930 7.412925 7.366712 2.802464 3.896649 23 H 3.617403 6.396806 6.371510 2.786501 3.360758 24 H 4.153689 8.321679 7.557860 2.144247 3.385809 25 H 2.902058 7.454666 6.616443 2.131956 2.771940 26 H 4.019086 4.781960 3.195213 4.353742 3.377939 27 H 2.755326 4.706343 2.678974 4.007587 2.737101 28 H 6.359002 2.140746 4.316797 7.504961 6.695781 29 H 7.163620 2.137655 4.286736 8.232216 7.334678 30 H 6.674055 2.145099 3.855706 8.242121 7.204204 31 H 1.094246 4.090963 3.046290 3.296588 2.151716 32 H 1.096201 5.533939 3.884016 3.274987 2.155475 33 H 1.090652 5.795354 4.771018 2.711487 2.133688 34 H 4.623221 5.961028 5.017188 3.527042 3.315960 35 H 4.245242 3.247011 3.381595 4.123207 3.515758 16 17 18 19 20 16 C 0.000000 17 C 3.427983 0.000000 18 C 1.395145 3.556100 0.000000 19 H 7.913253 6.651960 7.571324 0.000000 20 H 3.309203 6.398231 4.373537 10.103042 0.000000 21 H 2.736682 5.239071 4.063201 9.828410 1.691830 22 H 6.305983 4.551392 5.866219 2.355118 8.998904 23 H 5.568764 4.783421 5.252071 2.362369 7.837517 24 H 6.540058 4.297217 6.617877 3.450514 8.874368 25 H 5.854003 4.548673 6.099304 3.450777 7.720995 26 H 2.189306 2.518648 3.036464 8.595451 4.487480 27 H 2.155586 3.199846 3.424132 8.076000 3.558564 28 H 4.684204 7.336678 3.951303 8.782190 5.422832 29 H 4.702584 7.530670 3.986602 10.104422 5.326006 30 H 4.705681 7.876820 4.413855 10.032091 4.365307 31 H 2.774293 4.064948 3.365090 6.014711 4.124527 32 H 3.594611 4.070912 4.555054 6.562610 4.480445 33 H 4.350714 4.428039 4.859992 4.913549 5.651752 34 H 3.658428 1.081765 3.728560 7.622202 6.631432 35 H 2.161348 2.935365 1.091553 7.171277 5.376393 21 22 23 24 25 21 H 0.000000 22 H 8.478143 0.000000 23 H 7.572853 1.777486 0.000000 24 H 8.074287 2.504344 3.065621 0.000000 25 H 7.141400 3.066206 2.509963 1.751955 0.000000 26 H 3.101525 6.713562 6.433969 6.384064 6.104034 27 H 2.244099 6.568818 5.916332 5.956591 5.248574 28 H 6.309439 7.876080 6.746957 9.236258 8.317834 29 H 6.123120 8.889329 7.955653 10.145824 9.360956 30 H 5.554858 9.099096 7.879224 10.108283 9.051579 31 H 3.934627 5.077434 3.813183 5.000040 3.739314 32 H 3.830707 5.655420 4.651515 4.735782 3.503001 33 H 5.307472 4.380844 3.125808 3.758404 2.204249 34 H 5.374349 5.431736 5.770016 5.269785 5.622950 35 H 4.857942 5.252141 4.953666 6.129939 5.891148 26 27 28 29 30 26 H 0.000000 27 H 1.763354 0.000000 28 H 6.796986 6.645614 0.000000 29 H 6.589486 6.762900 1.758448 0.000000 30 H 6.768142 6.485689 1.788792 1.785088 0.000000 31 H 4.033165 2.826376 5.316850 6.156989 5.596042 32 H 3.945537 2.381769 6.991078 7.662411 7.051182 33 H 5.077477 3.821724 6.795565 7.803430 7.233145 34 H 2.336428 3.559592 7.635929 7.587502 8.100455 35 H 3.095390 3.804104 4.654154 4.710401 5.356891 31 32 33 34 35 31 H 0.000000 32 H 1.771485 0.000000 33 H 1.769065 1.766143 0.000000 34 H 4.896431 4.906332 5.441863 0.000000 35 H 3.822243 4.891641 5.039079 3.048785 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.739746 -1.285164 -1.304919 2 8 0 4.720789 2.584347 0.635760 3 7 0 -3.188646 -1.204259 1.909979 4 7 0 0.526119 -1.473990 -0.115724 5 7 0 -3.765948 0.551279 0.531130 6 7 0 -2.607656 1.059751 -1.490671 7 6 0 3.656039 1.902001 0.012516 8 6 0 3.611841 0.517368 0.683416 9 6 0 -0.881170 -1.875332 0.177106 10 6 0 -4.481873 2.449281 -0.808292 11 6 0 0.669601 -0.006427 1.926134 12 6 0 -3.564829 1.286281 -0.566784 13 6 0 -2.949518 -0.487456 0.759958 14 6 0 2.515771 -0.367032 0.166664 15 6 0 1.261034 -0.582193 0.677055 16 6 0 -1.869451 -0.771708 -0.110541 17 6 0 1.176206 -1.922005 -1.183789 18 6 0 -1.785727 0.045180 -1.238422 19 1 0 4.802516 3.468292 0.245595 20 1 0 -4.042290 -0.922811 2.380797 21 1 0 -3.050385 -2.205864 1.898942 22 1 0 3.813965 1.785420 -1.072467 23 1 0 2.690499 2.413953 0.153187 24 1 0 4.587042 0.037637 0.545972 25 1 0 3.489269 0.660067 1.761218 26 1 0 -1.059656 -2.783862 -0.408085 27 1 0 -0.907985 -2.156408 1.232865 28 1 0 -3.899961 3.369060 -0.930804 29 1 0 -5.035196 2.299078 -1.742298 30 1 0 -5.186112 2.564015 0.016558 31 1 0 -0.248094 0.549768 1.711986 32 1 0 0.427822 -0.789504 2.654138 33 1 0 1.378462 0.676411 2.395995 34 1 0 0.741016 -2.618688 -1.887678 35 1 0 -0.997765 -0.115920 -1.976427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5995894 0.1992620 0.1818593 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1438.9243337633 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70560943 A.U. after 12 cycles Convg = 0.3544D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000283125 RMS 0.000050566 Step number 30 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.40D+00 RLast= 8.09D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00051 0.00258 0.00562 0.00813 Eigenvalues --- 0.01091 0.01183 0.01358 0.01457 0.01485 Eigenvalues --- 0.01709 0.01831 0.01971 0.02036 0.02088 Eigenvalues --- 0.02232 0.02264 0.02362 0.02693 0.03105 Eigenvalues --- 0.03522 0.04106 0.04696 0.05461 0.05636 Eigenvalues --- 0.05711 0.06061 0.06622 0.07287 0.07483 Eigenvalues --- 0.07523 0.07734 0.09612 0.10251 0.11087 Eigenvalues --- 0.13070 0.13281 0.13686 0.15603 0.15865 Eigenvalues --- 0.15987 0.16001 0.16013 0.16049 0.16094 Eigenvalues --- 0.16118 0.16344 0.16396 0.16886 0.19193 Eigenvalues --- 0.21983 0.22321 0.22628 0.22902 0.23389 Eigenvalues --- 0.24307 0.24922 0.25064 0.25221 0.25318 Eigenvalues --- 0.25706 0.27109 0.27465 0.28865 0.32149 Eigenvalues --- 0.33287 0.33959 0.34108 0.34258 0.34435 Eigenvalues --- 0.34513 0.34529 0.34569 0.34674 0.34695 Eigenvalues --- 0.34707 0.34730 0.34798 0.34907 0.35117 Eigenvalues --- 0.35781 0.36579 0.39130 0.40977 0.42143 Eigenvalues --- 0.42976 0.44062 0.44674 0.47448 0.50575 Eigenvalues --- 0.51322 0.51765 0.52716 0.53001 0.55218 Eigenvalues --- 0.61182 0.62366 0.66397 0.717581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.418 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 4.38344 -6.92762 3.45683 0.65472 -0.33470 DIIS coeff's: -0.34229 0.15170 0.07516 -0.13367 -0.01958 DIIS coeff's: 0.02506 0.01096 Cosine: 0.845 > 0.500 Length: 1.872 GDIIS step was calculated using 12 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.01240390 RMS(Int)= 0.00005067 Iteration 2 RMS(Cart)= 0.00008431 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30496 0.00028 0.00073 0.00018 0.00091 3.30587 R2 3.19855 0.00006 0.00010 -0.00007 0.00003 3.19858 R3 2.66426 -0.00015 -0.00012 -0.00006 -0.00018 2.66408 R4 1.83242 0.00001 0.00001 -0.00001 -0.00001 1.83241 R5 2.60037 -0.00008 0.00028 -0.00011 0.00017 2.60055 R6 1.91748 -0.00002 0.00007 -0.00003 0.00004 1.91752 R7 1.91082 -0.00000 0.00009 -0.00003 0.00007 1.91089 R8 2.82025 0.00009 0.00049 0.00038 0.00087 2.82112 R9 2.64825 0.00026 0.00033 0.00019 0.00052 2.64877 R10 2.50992 -0.00011 -0.00022 0.00001 -0.00021 2.50971 R11 2.52552 0.00001 -0.00001 0.00000 -0.00001 2.52551 R12 2.53385 0.00007 0.00004 0.00013 0.00017 2.53401 R13 2.55012 0.00002 0.00009 0.00002 0.00011 2.55024 R14 2.51309 -0.00004 -0.00014 -0.00008 -0.00022 2.51287 R15 2.90875 0.00006 0.00018 -0.00006 0.00012 2.90886 R16 2.08361 0.00002 0.00008 -0.00003 0.00004 2.08365 R17 2.08226 0.00000 0.00001 -0.00005 -0.00003 2.08223 R18 2.83495 -0.00006 -0.00004 -0.00011 -0.00015 2.83479 R19 2.07013 -0.00002 -0.00003 0.00002 -0.00001 2.07012 R20 2.06754 0.00008 0.00002 0.00001 0.00004 2.06758 R21 2.85181 -0.00008 -0.00013 0.00001 -0.00012 2.85169 R22 2.06986 -0.00000 -0.00010 -0.00004 -0.00015 2.06971 R23 2.06521 0.00001 -0.00011 -0.00020 -0.00031 2.06490 R24 2.83576 -0.00003 -0.00005 -0.00002 -0.00006 2.83570 R25 2.06977 -0.00001 -0.00004 -0.00003 -0.00006 2.06971 R26 2.07103 -0.00001 0.00002 0.00002 0.00004 2.07107 R27 2.06101 -0.00000 -0.00001 0.00000 -0.00001 2.06100 R28 2.82923 -0.00002 0.00009 -0.00006 0.00003 2.82926 R29 2.06783 -0.00002 -0.00007 -0.00001 -0.00008 2.06775 R30 2.07152 -0.00002 -0.00005 -0.00010 -0.00015 2.07137 R31 2.06103 0.00003 -0.00005 0.00008 0.00002 2.06106 R32 2.67589 -0.00006 -0.00007 -0.00008 -0.00015 2.67574 R33 2.59186 -0.00015 0.00007 -0.00037 -0.00031 2.59156 R34 2.63644 0.00004 0.00009 0.00016 0.00025 2.63669 R35 2.04424 -0.00004 0.00001 -0.00002 -0.00001 2.04423 R36 2.06274 -0.00008 -0.00000 0.00001 0.00001 2.06274 A1 1.58980 -0.00006 -0.00018 -0.00003 -0.00022 1.58959 A2 1.90389 0.00004 0.00028 -0.00022 0.00005 1.90394 A3 1.97088 0.00002 -0.00022 -0.00014 -0.00035 1.97053 A4 2.07499 -0.00004 -0.00056 0.00008 -0.00047 2.07452 A5 1.97670 0.00002 -0.00031 -0.00008 -0.00038 1.97632 A6 2.15873 -0.00001 -0.00021 0.00045 0.00024 2.15896 A7 2.12776 0.00006 0.00032 -0.00042 -0.00010 2.12766 A8 1.99642 -0.00005 -0.00012 -0.00002 -0.00015 1.99628 A9 2.06533 0.00002 0.00006 0.00016 0.00022 2.06555 A10 2.02260 0.00003 -0.00005 -0.00008 -0.00013 2.02247 A11 1.83835 0.00006 0.00021 -0.00014 0.00008 1.83843 A12 1.95843 -0.00001 0.00018 -0.00027 -0.00009 1.95834 A13 1.96110 -0.00001 -0.00023 0.00038 0.00015 1.96125 A14 1.91548 -0.00003 0.00005 -0.00006 -0.00001 1.91547 A15 1.91467 -0.00003 -0.00014 -0.00007 -0.00020 1.91447 A16 1.87576 0.00001 -0.00008 0.00015 0.00007 1.87583 A17 1.98357 0.00002 0.00012 -0.00015 -0.00003 1.98354 A18 1.88987 -0.00002 -0.00016 0.00034 0.00017 1.89004 A19 1.89153 -0.00002 -0.00014 -0.00033 -0.00047 1.89106 A20 1.92733 -0.00001 -0.00014 0.00005 -0.00009 1.92724 A21 1.91173 0.00002 0.00024 -0.00007 0.00018 1.91190 A22 1.85505 0.00001 0.00008 0.00017 0.00025 1.85530 A23 1.96434 0.00000 -0.00033 0.00022 -0.00011 1.96422 A24 1.84615 0.00002 0.00001 -0.00041 -0.00040 1.84575 A25 1.85652 -0.00002 -0.00018 -0.00008 -0.00026 1.85626 A26 1.98018 -0.00006 -0.00065 -0.00027 -0.00092 1.97926 A27 1.93494 0.00007 0.00115 0.00059 0.00174 1.93669 A28 1.87423 -0.00002 -0.00003 -0.00009 -0.00011 1.87412 A29 1.92214 -0.00001 -0.00001 0.00012 0.00011 1.92225 A30 1.91716 -0.00002 -0.00007 -0.00016 -0.00023 1.91693 A31 1.93308 0.00001 0.00001 0.00002 0.00003 1.93311 A32 1.86294 0.00002 0.00002 0.00009 0.00011 1.86305 A33 1.91698 0.00001 0.00018 0.00006 0.00024 1.91723 A34 1.91023 -0.00000 -0.00013 -0.00013 -0.00026 1.90997 A35 1.94282 0.00005 0.00027 0.00008 0.00035 1.94316 A36 1.94602 0.00001 0.00006 0.00014 0.00021 1.94622 A37 1.92138 -0.00005 -0.00012 -0.00014 -0.00026 1.92112 A38 1.88399 -0.00001 -0.00016 -0.00000 -0.00017 1.88382 A39 1.88721 0.00001 0.00008 -0.00009 -0.00001 1.88720 A40 1.88020 -0.00000 -0.00014 -0.00000 -0.00014 1.88006 A41 2.18567 -0.00004 -0.00001 -0.00012 -0.00013 2.18554 A42 2.05610 0.00004 -0.00000 0.00008 0.00008 2.05618 A43 2.04134 0.00000 0.00001 0.00004 0.00005 2.04139 A44 2.02679 -0.00001 -0.00025 -0.00018 -0.00043 2.02636 A45 2.14331 0.00002 0.00031 0.00026 0.00056 2.14388 A46 2.11183 -0.00001 -0.00007 -0.00005 -0.00012 2.11172 A47 2.10105 0.00003 -0.00034 -0.00033 -0.00066 2.10039 A48 1.92615 0.00000 -0.00010 0.00006 -0.00004 1.92611 A49 2.25582 -0.00003 0.00043 0.00026 0.00071 2.25653 A50 2.10544 0.00018 -0.00008 0.00025 0.00018 2.10562 A51 1.94880 0.00002 0.00008 0.00000 0.00009 1.94889 A52 2.22878 -0.00020 -0.00002 -0.00024 -0.00026 2.22852 A53 2.12837 0.00008 0.00118 0.00095 0.00213 2.13050 A54 2.14479 -0.00009 -0.00120 -0.00076 -0.00196 2.14282 A55 2.01000 0.00001 0.00002 -0.00018 -0.00016 2.00984 A56 1.96359 0.00009 0.00032 -0.00001 0.00032 1.96390 A57 2.17410 -0.00005 -0.00017 -0.00006 -0.00023 2.17387 A58 2.14549 -0.00004 -0.00016 0.00007 -0.00009 2.14541 A59 2.16875 -0.00000 0.00007 0.00023 0.00030 2.16905 A60 2.01585 0.00002 0.00015 -0.00013 0.00003 2.01588 A61 2.09843 -0.00002 -0.00021 -0.00010 -0.00032 2.09811 D1 -3.12951 0.00001 -0.00065 0.00060 -0.00003 -3.12954 D2 -0.00545 0.00002 0.00007 0.00014 0.00021 -0.00524 D3 0.00403 -0.00002 -0.00033 0.00033 -0.00000 0.00402 D4 -3.13515 -0.00000 0.00028 0.00007 0.00035 -3.13481 D5 3.13346 0.00002 0.00064 -0.00148 -0.00084 3.13262 D6 1.05015 0.00002 0.00034 -0.00116 -0.00082 1.04933 D7 -1.06594 0.00002 0.00048 -0.00144 -0.00095 -1.06690 D8 0.13449 0.00000 0.00099 0.00006 0.00105 0.13554 D9 -3.06036 0.00000 0.00069 0.00064 0.00133 -3.05903 D10 2.51337 0.00002 -0.00041 -0.00015 -0.00056 2.51281 D11 -0.68148 0.00002 -0.00070 0.00043 -0.00028 -0.68176 D12 1.27120 0.00005 0.00073 -0.00017 0.00056 1.27176 D13 -2.84055 -0.00001 -0.00028 -0.00065 -0.00094 -2.84149 D14 -0.85101 -0.00002 -0.00038 -0.00097 -0.00135 -0.85237 D15 -1.84360 0.00006 0.00163 -0.00048 0.00115 -1.84246 D16 0.32783 -0.00000 0.00062 -0.00097 -0.00035 0.32748 D17 2.31737 -0.00002 0.00052 -0.00128 -0.00077 2.31660 D18 0.04029 0.00002 0.00127 -0.00053 0.00074 0.04103 D19 -3.11929 0.00000 0.00036 0.00056 0.00092 -3.11837 D20 -3.12627 0.00002 0.00044 -0.00025 0.00020 -3.12607 D21 -0.00267 0.00000 -0.00047 0.00084 0.00038 -0.00229 D22 3.11551 0.00001 -0.00030 -0.00044 -0.00074 3.11477 D23 -0.02845 -0.00000 -0.00090 -0.00018 -0.00108 -0.02953 D24 -0.00161 0.00002 0.00052 -0.00073 -0.00021 -0.00182 D25 3.13761 -0.00000 -0.00008 -0.00047 -0.00055 3.13706 D26 0.01742 -0.00000 -0.00021 0.00012 -0.00009 0.01732 D27 -3.13728 -0.00000 -0.00056 -0.00007 -0.00063 -3.13791 D28 3.13012 0.00000 -0.00022 0.00079 0.00057 3.13069 D29 0.04075 0.00000 0.00005 0.00021 0.00027 0.04102 D30 -0.04190 0.00000 0.00018 -0.00009 0.00009 -0.04180 D31 3.11270 0.00000 0.00053 0.00010 0.00063 3.11333 D32 0.00833 0.00000 0.00000 -0.00028 -0.00028 0.00806 D33 -3.11449 -0.00002 -0.00054 -0.00014 -0.00068 -3.11517 D34 3.12586 0.00001 -0.00005 0.00014 0.00009 3.12594 D35 -1.00900 0.00000 -0.00027 0.00036 0.00008 -1.00891 D36 0.99631 -0.00001 -0.00034 0.00056 0.00022 0.99654 D37 -1.04569 0.00002 0.00031 -0.00030 0.00001 -1.04568 D38 1.10264 0.00001 0.00009 -0.00008 0.00001 1.10265 D39 3.10795 0.00000 0.00003 0.00012 0.00015 3.10810 D40 1.01148 0.00000 0.00017 -0.00020 -0.00003 1.01145 D41 -3.12337 -0.00001 -0.00005 0.00002 -0.00003 -3.12341 D42 -1.11806 -0.00001 -0.00012 0.00022 0.00011 -1.11795 D43 1.44255 -0.00000 -0.00541 -0.00199 -0.00740 1.43515 D44 -1.67782 -0.00002 -0.00625 -0.00143 -0.00768 -1.68550 D45 -0.68513 0.00001 -0.00517 -0.00237 -0.00754 -0.69267 D46 2.47769 -0.00000 -0.00602 -0.00181 -0.00782 2.46987 D47 -2.72233 -0.00001 -0.00533 -0.00256 -0.00790 -2.73023 D48 0.44049 -0.00002 -0.00618 -0.00200 -0.00818 0.43231 D49 -2.40970 0.00000 0.00809 0.00817 0.01626 -2.39343 D50 0.72424 -0.00000 0.00719 0.00907 0.01626 0.74050 D51 1.77786 0.00002 0.00880 0.00874 0.01754 1.79540 D52 -1.37138 0.00002 0.00789 0.00964 0.01753 -1.35385 D53 -0.33271 0.00003 0.00843 0.00862 0.01705 -0.31566 D54 2.80123 0.00002 0.00753 0.00952 0.01705 2.81827 D55 2.17696 0.00002 0.00291 0.00202 0.00493 2.18189 D56 -0.97664 0.00002 0.00258 0.00185 0.00443 -0.97221 D57 -2.05923 0.00002 0.00288 0.00211 0.00499 -2.05424 D58 1.07035 0.00002 0.00256 0.00194 0.00450 1.07485 D59 0.05297 0.00001 0.00268 0.00185 0.00453 0.05750 D60 -3.10063 0.00001 0.00236 0.00168 0.00404 -3.09660 D61 -1.03059 -0.00006 -0.00509 -0.00239 -0.00748 -1.03807 D62 2.13214 -0.00004 -0.00402 -0.00368 -0.00770 2.12444 D63 1.07439 -0.00004 -0.00507 -0.00224 -0.00731 1.06708 D64 -2.04607 -0.00002 -0.00400 -0.00353 -0.00753 -2.05360 D65 -3.12305 -0.00007 -0.00528 -0.00224 -0.00753 -3.13058 D66 0.03968 -0.00005 -0.00421 -0.00353 -0.00774 0.03193 D67 -0.01950 -0.00001 -0.00043 -0.00029 -0.00072 -0.02022 D68 3.12919 -0.00000 0.00042 -0.00112 -0.00070 3.12849 D69 3.06631 -0.00001 -0.00074 0.00031 -0.00043 3.06588 D70 -0.06818 0.00000 0.00010 -0.00052 -0.00041 -0.06860 D71 0.00551 -0.00002 0.00020 -0.00056 -0.00036 0.00515 D72 3.12754 -0.00003 -0.00080 0.00063 -0.00016 3.12738 D73 3.12757 -0.00000 0.00096 -0.00108 -0.00011 3.12746 D74 -0.03358 -0.00002 -0.00003 0.00012 0.00009 -0.03349 D75 -3.09093 0.00000 0.00071 -0.00028 0.00043 -3.09049 D76 0.03106 0.00002 0.00128 -0.00042 0.00085 0.03191 D77 0.04349 -0.00000 -0.00013 0.00057 0.00044 0.04393 D78 -3.11771 0.00002 0.00044 0.00042 0.00086 -3.11685 Item Value Threshold Converged? Maximum Force 0.000283 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.055676 0.010000 NO RMS Displacement 0.012415 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.757292 0.000000 3 N 6.737876 8.841495 0.000000 4 N 2.520106 5.886023 4.234756 0.000000 5 N 6.997864 8.716808 2.305577 4.785918 0.000000 6 N 5.842057 7.797131 4.126707 4.259786 2.384892 7 C 3.563669 1.409769 7.735479 4.607156 7.553122 8 C 2.821733 2.346198 7.101126 3.758711 7.367521 9 C 3.957277 7.177901 2.965962 1.492871 3.787150 10 C 8.139222 9.316484 4.733740 6.397497 2.430871 11 C 4.045045 4.984262 4.015138 2.519010 4.674134 12 C 6.844106 8.473496 3.532548 4.954150 1.336444 13 C 6.099506 8.253418 1.376150 3.713846 1.340942 14 C 1.749392 3.713781 6.007663 2.294464 6.349056 15 C 2.571052 4.692708 4.643251 1.401669 5.147164 16 C 4.788822 7.436707 2.451892 2.496630 2.399664 17 C 1.692617 6.013809 5.397743 1.328083 5.783105 18 C 4.720871 7.249325 3.666562 2.989341 2.703167 19 H 5.403703 0.969669 9.387030 6.547414 9.047410 20 H 7.719509 9.573534 1.014706 5.229729 2.380682 21 H 6.679951 9.198874 1.011199 4.167344 3.159501 22 H 3.254513 2.092393 8.165318 4.729222 7.840824 23 H 3.970443 2.093805 7.107316 4.460391 6.721870 24 H 2.932448 2.551995 7.970988 4.382606 8.357197 25 H 3.709170 2.546576 6.909238 4.106062 7.343462 26 H 4.181618 7.958796 3.536275 2.077519 4.401174 27 H 4.528662 7.387876 2.563633 2.083600 4.001628 28 H 8.106267 8.799021 5.432622 6.608358 3.178886 29 H 8.574581 10.057322 5.384667 6.916173 3.134133 30 H 8.899961 9.913878 4.666182 6.992354 2.516699 31 H 4.625372 5.475743 3.407451 2.838142 3.703545 32 H 4.612575 5.830954 3.685999 2.852618 4.875964 33 H 4.404124 4.240537 4.935837 3.414859 5.466394 34 H 2.472283 7.017932 5.651834 2.120305 6.017465 35 H 3.983838 6.874827 4.592467 2.770468 3.793899 6 7 8 9 10 6 N 0.000000 7 C 6.511574 0.000000 8 C 6.620755 1.539305 0.000000 9 C 3.790792 5.909524 5.116421 0.000000 10 C 2.430923 8.198313 8.450664 5.713069 0.000000 11 C 4.866866 4.034878 3.236900 2.993861 6.331422 12 C 1.349527 7.271916 7.322948 4.213311 1.500587 13 C 2.752647 7.056143 6.626733 2.559502 3.665146 14 C 5.577340 2.544068 1.500108 3.717389 7.602337 15 C 4.736974 3.517593 2.595475 2.552516 6.660787 16 C 2.409344 6.144054 5.687233 1.509051 4.205667 17 C 4.824369 4.710358 3.920213 2.467434 7.155138 18 C 1.329754 5.902188 5.761987 2.550226 3.637719 19 H 8.001036 1.954939 3.212118 7.805522 9.402173 20 H 4.579658 8.514744 7.947535 3.972498 4.661144 21 H 4.727538 8.074538 7.282341 2.793050 5.571636 22 H 6.492951 1.102619 2.175361 6.087045 8.330637 23 H 5.726212 1.101869 2.174071 5.586588 7.237218 24 H 7.556632 2.151269 1.095460 5.804263 9.478797 25 H 6.929357 2.151038 1.094115 5.295707 8.557621 26 H 4.275798 6.662774 5.823912 1.095245 6.264342 27 H 4.547048 6.233283 5.281567 1.092699 6.180324 28 H 2.703346 7.755763 8.193589 6.151913 1.095242 29 H 2.738835 8.887416 9.161708 6.193505 1.095963 30 H 3.344097 8.856736 9.044607 6.186432 1.090636 31 H 4.028210 4.469646 3.990908 2.945646 5.285465 32 H 5.466916 4.974146 3.970696 3.000519 6.824618 33 H 5.601844 3.528472 2.818819 4.068226 6.919655 34 H 4.982831 5.702446 4.968383 2.728987 7.352028 35 H 2.051724 5.480875 5.386217 2.780815 4.481483 11 12 13 14 15 11 C 0.000000 12 C 5.083795 0.000000 13 C 3.820706 2.299138 0.000000 14 C 2.575383 6.341135 5.489154 0.000000 15 C 1.497177 5.321739 4.203386 1.371392 0.000000 16 C 3.345726 2.705315 1.415941 4.412824 3.234505 17 C 3.687624 5.753972 4.779301 2.456949 2.294604 18 C 4.021366 2.270684 2.373029 4.554079 3.664427 19 H 5.663049 8.688673 8.710280 4.465923 5.401249 20 H 4.794902 3.713716 2.002570 6.926229 5.563524 21 H 4.296586 4.305535 2.063904 6.100569 4.752543 22 H 4.707597 7.417629 7.362421 2.802426 3.900495 23 H 3.628666 6.398677 6.364113 2.786274 3.365894 24 H 4.150837 8.319684 7.546271 2.144109 3.384243 25 H 2.899944 7.449302 6.601018 2.132027 2.771284 26 H 4.020017 4.780947 3.202327 4.354063 3.378439 27 H 2.757053 4.709546 2.680501 4.008391 2.738091 28 H 6.369163 2.140773 4.318350 7.501157 6.696750 29 H 7.169782 2.137472 4.285329 8.236278 7.338877 30 H 6.668485 2.145086 3.855970 8.231487 7.196986 31 H 1.094204 4.096446 3.037090 3.294332 2.151944 32 H 1.096122 5.532249 3.867982 3.277059 2.155574 33 H 1.090664 5.803309 4.760129 2.710747 2.133525 34 H 4.623398 5.956999 5.019447 3.527140 3.316015 35 H 4.270457 3.246937 3.381416 4.145341 3.537275 16 17 18 19 20 16 C 0.000000 17 C 3.427558 0.000000 18 C 1.395278 3.555079 0.000000 19 H 7.918655 6.649959 7.591125 0.000000 20 H 3.309253 6.397625 4.373243 10.079940 0.000000 21 H 2.736962 5.243806 4.063312 9.813610 1.691665 22 H 6.312203 4.548819 5.885159 2.354721 8.983865 23 H 5.574174 4.781119 5.270970 2.362764 7.817474 24 H 6.540053 4.297442 6.630061 3.450536 8.850587 25 H 5.852657 4.549455 6.110668 3.450703 7.691040 26 H 2.188553 2.518443 3.027494 8.597310 4.502322 27 H 2.156649 3.199558 3.426104 8.082144 3.560007 28 H 4.684709 7.327276 3.950368 8.786321 5.424755 29 H 4.702364 7.531214 3.987352 10.119592 5.321858 30 H 4.705760 7.871238 4.413642 10.021768 4.364638 31 H 2.781490 4.067201 3.385489 6.017243 4.099508 32 H 3.590481 4.069488 4.562460 6.574528 4.450042 33 H 4.355208 4.427902 4.881549 4.926298 5.621160 34 H 3.657797 1.081762 3.721812 7.619333 6.638693 35 H 2.161278 2.935830 1.091557 7.205598 5.376098 21 22 23 24 25 21 H 0.000000 22 H 8.470062 0.000000 23 H 7.560693 1.777536 0.000000 24 H 8.056978 2.504548 3.065635 0.000000 25 H 7.118900 3.066033 2.509407 1.752128 0.000000 26 H 3.120266 6.714608 6.436523 6.383257 6.105165 27 H 2.240272 6.573423 5.924282 5.955035 5.250472 28 H 6.310844 7.877950 6.748393 9.234513 8.314999 29 H 6.120001 8.905827 7.966996 10.152641 9.362198 30 H 5.554759 9.093340 7.868420 10.096189 9.034284 31 H 3.914189 5.082157 3.818335 4.994734 3.731183 32 H 3.797605 5.664125 4.665025 4.736556 3.508448 33 H 5.279188 4.392531 3.144287 3.753441 2.199022 34 H 5.387282 5.428252 5.766906 5.270145 5.623869 35 H 4.857959 5.285053 4.987056 6.155171 5.916245 26 27 28 29 30 26 H 0.000000 27 H 1.763089 0.000000 28 H 6.793315 6.652521 0.000000 29 H 6.586575 6.763525 1.758510 0.000000 30 H 6.770566 6.489187 1.788914 1.784937 0.000000 31 H 4.039649 2.834793 5.328424 6.164891 5.591218 32 H 3.941944 2.378087 6.999181 7.661523 7.043514 33 H 5.077982 3.822193 6.813730 7.816779 7.230822 34 H 2.335844 3.558771 7.624021 7.586579 8.097126 35 H 3.079648 3.805379 4.652841 4.711845 5.356743 31 32 33 34 35 31 H 0.000000 32 H 1.771280 0.000000 33 H 1.769036 1.765997 0.000000 34 H 4.899699 4.904088 5.441799 0.000000 35 H 3.850800 4.906555 5.072038 3.036512 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.737976 -1.280948 -1.305919 2 8 0 4.720602 2.585603 0.630781 3 7 0 -3.171534 -1.182676 1.929355 4 7 0 0.525431 -1.475106 -0.115173 5 7 0 -3.756979 0.559606 0.537453 6 7 0 -2.618681 1.042292 -1.501910 7 6 0 3.656980 1.901917 0.007297 8 6 0 3.608980 0.520146 0.683953 9 6 0 -0.881716 -1.878791 0.177473 10 6 0 -4.481872 2.444657 -0.815414 11 6 0 0.668625 -0.010283 1.929137 12 6 0 -3.565387 1.281973 -0.570501 13 6 0 -2.941402 -0.479274 0.769160 14 6 0 2.513486 -0.365025 0.167534 15 6 0 1.259722 -0.583235 0.678589 16 6 0 -1.871399 -0.776294 -0.109340 17 6 0 1.175530 -1.920405 -1.184230 18 6 0 -1.797431 0.027962 -1.247101 19 1 0 4.805107 3.467491 0.236583 20 1 0 -4.020155 -0.893628 2.404668 21 1 0 -3.037013 -2.184886 1.927367 22 1 0 3.818138 1.780516 -1.076704 23 1 0 2.691563 2.415443 0.142859 24 1 0 4.583944 0.038498 0.551692 25 1 0 3.483074 0.668081 1.760685 26 1 0 -1.059012 -2.786159 -0.409735 27 1 0 -0.907384 -2.162508 1.232384 28 1 0 -3.898827 3.360615 -0.959059 29 1 0 -5.048774 2.283053 -1.739341 30 1 0 -5.174274 2.573203 0.017378 31 1 0 -0.246014 0.551276 1.716137 32 1 0 0.421846 -0.795241 2.653308 33 1 0 1.380023 0.666986 2.403235 34 1 0 0.741115 -2.617055 -1.888623 35 1 0 -1.018149 -0.144253 -1.991788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5989087 0.1992443 0.1821445 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1438.9519394034 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70561665 A.U. after 11 cycles Convg = 0.3449D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000156640 RMS 0.000033394 Step number 31 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.76D+01 RLast= 5.09D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00006 0.00061 0.00255 0.00409 0.00626 Eigenvalues --- 0.01161 0.01187 0.01318 0.01456 0.01485 Eigenvalues --- 0.01706 0.01827 0.01861 0.02033 0.02088 Eigenvalues --- 0.02244 0.02368 0.02441 0.02692 0.03124 Eigenvalues --- 0.03525 0.04113 0.04743 0.05464 0.05708 Eigenvalues --- 0.05897 0.06002 0.06646 0.07299 0.07443 Eigenvalues --- 0.07518 0.07731 0.09617 0.10233 0.11052 Eigenvalues --- 0.12972 0.13524 0.13793 0.15708 0.15836 Eigenvalues --- 0.15956 0.16008 0.16013 0.16034 0.16089 Eigenvalues --- 0.16103 0.16272 0.16362 0.16873 0.19863 Eigenvalues --- 0.22107 0.22421 0.22896 0.23216 0.24183 Eigenvalues --- 0.24382 0.24930 0.25051 0.25151 0.25435 Eigenvalues --- 0.26963 0.27106 0.27197 0.28727 0.31172 Eigenvalues --- 0.32576 0.33920 0.34182 0.34331 0.34454 Eigenvalues --- 0.34521 0.34537 0.34615 0.34674 0.34694 Eigenvalues --- 0.34707 0.34734 0.34886 0.34920 0.35133 Eigenvalues --- 0.35756 0.35980 0.38513 0.40992 0.42163 Eigenvalues --- 0.42293 0.44062 0.44806 0.46284 0.50540 Eigenvalues --- 0.51128 0.51456 0.52221 0.53455 0.53723 Eigenvalues --- 0.55522 0.61203 0.62598 0.689851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.94526 -0.74828 -0.19698 Cosine: 0.956 > 0.500 Length: 1.529 GDIIS step was calculated using 3 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.03085166 RMS(Int)= 0.00031570 Iteration 2 RMS(Cart)= 0.00052861 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30587 0.00016 0.00081 0.00044 0.00125 3.30713 R2 3.19858 0.00006 0.00003 0.00013 0.00016 3.19874 R3 2.66408 -0.00010 -0.00012 -0.00009 -0.00021 2.66387 R4 1.83241 0.00001 -0.00001 0.00002 0.00001 1.83242 R5 2.60055 -0.00008 0.00027 0.00033 0.00061 2.60115 R6 1.91752 -0.00003 0.00006 0.00004 0.00010 1.91762 R7 1.91089 -0.00002 0.00009 0.00008 0.00017 1.91106 R8 2.82112 0.00002 0.00106 0.00078 0.00184 2.82296 R9 2.64877 0.00009 0.00047 0.00014 0.00062 2.64939 R10 2.50971 -0.00008 -0.00017 -0.00011 -0.00028 2.50943 R11 2.52551 -0.00004 -0.00003 -0.00014 -0.00017 2.52534 R12 2.53401 0.00005 0.00019 0.00019 0.00038 2.53439 R13 2.55024 0.00004 0.00015 0.00022 0.00037 2.55060 R14 2.51287 -0.00005 -0.00026 -0.00028 -0.00054 2.51233 R15 2.90886 0.00005 0.00010 0.00013 0.00023 2.90909 R16 2.08365 0.00002 0.00002 -0.00000 0.00001 2.08366 R17 2.08223 0.00000 -0.00002 0.00002 -0.00001 2.08222 R18 2.83479 -0.00004 -0.00011 -0.00002 -0.00013 2.83467 R19 2.07012 -0.00001 -0.00002 -0.00007 -0.00009 2.07003 R20 2.06758 0.00006 0.00003 0.00016 0.00019 2.06777 R21 2.85169 -0.00010 -0.00010 -0.00027 -0.00037 2.85132 R22 2.06971 0.00001 -0.00020 -0.00014 -0.00034 2.06937 R23 2.06490 0.00002 -0.00039 -0.00025 -0.00064 2.06426 R24 2.83570 -0.00003 -0.00006 -0.00009 -0.00015 2.83555 R25 2.06971 -0.00001 -0.00007 -0.00008 -0.00015 2.06956 R26 2.07107 -0.00000 0.00005 0.00007 0.00012 2.07119 R27 2.06100 0.00000 -0.00000 0.00001 0.00001 2.06101 R28 2.82926 -0.00003 0.00004 -0.00008 -0.00004 2.82921 R29 2.06775 0.00002 -0.00009 0.00007 -0.00002 2.06773 R30 2.07137 -0.00001 -0.00015 -0.00011 -0.00026 2.07111 R31 2.06106 0.00002 0.00002 0.00007 0.00009 2.06115 R32 2.67574 -0.00005 -0.00016 -0.00023 -0.00039 2.67535 R33 2.59156 -0.00004 -0.00030 -0.00014 -0.00044 2.59112 R34 2.63669 0.00003 0.00029 0.00026 0.00055 2.63724 R35 2.04423 -0.00003 -0.00000 -0.00003 -0.00004 2.04420 R36 2.06274 -0.00006 0.00005 0.00001 0.00006 2.06280 A1 1.58959 -0.00004 -0.00019 -0.00013 -0.00032 1.58926 A2 1.90394 0.00004 0.00003 0.00015 0.00017 1.90412 A3 1.97053 0.00001 -0.00053 -0.00059 -0.00113 1.96940 A4 2.07452 -0.00003 -0.00059 -0.00076 -0.00135 2.07317 A5 1.97632 0.00002 -0.00055 -0.00058 -0.00114 1.97519 A6 2.15896 -0.00010 0.00025 -0.00026 -0.00002 2.15895 A7 2.12766 0.00011 -0.00011 0.00033 0.00022 2.12787 A8 1.99628 -0.00001 -0.00015 -0.00008 -0.00023 1.99605 A9 2.06555 -0.00000 0.00025 0.00012 0.00037 2.06593 A10 2.02247 0.00002 -0.00019 -0.00017 -0.00037 2.02210 A11 1.83843 0.00004 0.00006 0.00016 0.00022 1.83865 A12 1.95834 -0.00000 -0.00009 0.00013 0.00004 1.95838 A13 1.96125 -0.00001 0.00010 -0.00017 -0.00007 1.96118 A14 1.91547 -0.00001 0.00003 0.00005 0.00008 1.91555 A15 1.91447 -0.00002 -0.00019 -0.00019 -0.00039 1.91408 A16 1.87583 0.00001 0.00008 0.00002 0.00010 1.87593 A17 1.98354 0.00003 -0.00006 -0.00003 -0.00009 1.98346 A18 1.89004 -0.00003 0.00024 -0.00007 0.00017 1.89022 A19 1.89106 -0.00000 -0.00050 -0.00008 -0.00059 1.89047 A20 1.92724 0.00000 -0.00006 0.00001 -0.00005 1.92719 A21 1.91190 -0.00001 0.00014 0.00014 0.00029 1.91219 A22 1.85530 0.00000 0.00025 0.00002 0.00028 1.85558 A23 1.96422 -0.00008 -0.00029 -0.00086 -0.00116 1.96307 A24 1.84575 0.00003 -0.00042 0.00013 -0.00030 1.84546 A25 1.85626 0.00001 -0.00041 -0.00070 -0.00112 1.85514 A26 1.97926 0.00003 -0.00090 0.00023 -0.00067 1.97859 A27 1.93669 0.00002 0.00195 0.00087 0.00282 1.93951 A28 1.87412 -0.00001 0.00001 0.00028 0.00029 1.87441 A29 1.92225 -0.00001 0.00014 0.00008 0.00021 1.92246 A30 1.91693 -0.00001 -0.00025 -0.00016 -0.00041 1.91652 A31 1.93311 0.00000 0.00003 0.00003 0.00006 1.93317 A32 1.86305 0.00001 0.00008 -0.00000 0.00008 1.86313 A33 1.91723 0.00001 0.00031 0.00037 0.00068 1.91791 A34 1.90997 -0.00000 -0.00031 -0.00031 -0.00063 1.90934 A35 1.94316 0.00002 0.00032 0.00015 0.00047 1.94363 A36 1.94622 0.00001 0.00022 0.00022 0.00045 1.94667 A37 1.92112 -0.00003 -0.00025 -0.00026 -0.00050 1.92062 A38 1.88382 -0.00001 -0.00021 -0.00029 -0.00050 1.88332 A39 1.88720 0.00002 -0.00002 0.00015 0.00013 1.88733 A40 1.88006 -0.00000 -0.00009 0.00001 -0.00007 1.87999 A41 2.18554 -0.00000 -0.00011 0.00004 -0.00007 2.18547 A42 2.05618 0.00002 0.00005 0.00001 0.00007 2.05625 A43 2.04139 -0.00001 0.00005 -0.00005 -0.00001 2.04138 A44 2.02636 0.00002 -0.00053 -0.00023 -0.00076 2.02560 A45 2.14388 -0.00001 0.00071 0.00040 0.00111 2.14499 A46 2.11172 -0.00001 -0.00017 -0.00020 -0.00037 2.11135 A47 2.10039 0.00007 -0.00067 -0.00003 -0.00069 2.09970 A48 1.92611 -0.00001 -0.00004 -0.00005 -0.00008 1.92603 A49 2.25653 -0.00006 0.00070 0.00007 0.00077 2.25730 A50 2.10562 0.00008 0.00014 0.00017 0.00030 2.10592 A51 1.94889 0.00002 0.00009 0.00011 0.00020 1.94909 A52 2.22852 -0.00010 -0.00022 -0.00027 -0.00049 2.22803 A53 2.13050 -0.00002 0.00262 0.00180 0.00442 2.13492 A54 2.14282 -0.00001 -0.00246 -0.00187 -0.00434 2.13849 A55 2.00984 0.00003 -0.00016 0.00007 -0.00009 2.00975 A56 1.96390 0.00005 0.00028 0.00014 0.00043 1.96433 A57 2.17387 -0.00004 -0.00020 -0.00015 -0.00034 2.17353 A58 2.14541 -0.00001 -0.00009 0.00000 -0.00009 2.14532 A59 2.16905 -0.00003 0.00035 0.00012 0.00047 2.16952 A60 2.01588 0.00002 0.00005 0.00018 0.00023 2.01611 A61 2.09811 0.00000 -0.00039 -0.00029 -0.00069 2.09743 D1 -3.12954 0.00001 -0.00000 0.00027 0.00027 -3.12927 D2 -0.00524 0.00002 0.00015 -0.00004 0.00011 -0.00513 D3 0.00402 -0.00002 0.00008 -0.00019 -0.00011 0.00391 D4 -3.13481 -0.00001 0.00045 0.00038 0.00083 -3.13398 D5 3.13262 0.00003 -0.00225 -0.00158 -0.00383 3.12879 D6 1.04933 0.00002 -0.00228 -0.00181 -0.00409 1.04524 D7 -1.06690 0.00002 -0.00239 -0.00181 -0.00420 -1.07110 D8 0.13554 -0.00000 0.00119 0.00103 0.00222 0.13776 D9 -3.05903 -0.00001 0.00137 0.00036 0.00173 -3.05730 D10 2.51281 0.00001 -0.00108 -0.00156 -0.00263 2.51018 D11 -0.68176 0.00001 -0.00090 -0.00222 -0.00312 -0.68488 D12 1.27176 -0.00003 -0.00019 -0.00441 -0.00461 1.26716 D13 -2.84149 -0.00002 -0.00180 -0.00457 -0.00637 -2.84786 D14 -0.85237 -0.00001 -0.00216 -0.00450 -0.00666 -0.85903 D15 -1.84246 -0.00003 0.00040 -0.00376 -0.00337 -1.84582 D16 0.32748 -0.00001 -0.00121 -0.00392 -0.00513 0.32235 D17 2.31660 -0.00001 -0.00157 -0.00385 -0.00542 2.31118 D18 0.04103 0.00000 0.00068 -0.00014 0.00054 0.04157 D19 -3.11837 -0.00001 0.00096 0.00019 0.00114 -3.11723 D20 -3.12607 -0.00000 0.00014 -0.00074 -0.00061 -3.12668 D21 -0.00229 -0.00001 0.00041 -0.00041 -0.00000 -0.00229 D22 3.11477 0.00001 -0.00082 -0.00022 -0.00104 3.11373 D23 -0.02953 -0.00000 -0.00119 -0.00078 -0.00196 -0.03150 D24 -0.00182 0.00002 -0.00029 0.00038 0.00009 -0.00173 D25 3.13706 0.00001 -0.00065 -0.00018 -0.00083 3.13623 D26 0.01732 0.00000 -0.00009 0.00026 0.00017 0.01749 D27 -3.13791 0.00001 -0.00069 -0.00011 -0.00080 -3.13871 D28 3.13069 -0.00001 0.00057 -0.00038 0.00019 3.13088 D29 0.04102 -0.00000 0.00037 0.00025 0.00062 0.04164 D30 -0.04180 -0.00001 0.00003 -0.00059 -0.00055 -0.04236 D31 3.11333 -0.00001 0.00063 -0.00022 0.00041 3.11374 D32 0.00806 0.00001 -0.00026 0.00042 0.00016 0.00821 D33 -3.11517 -0.00000 -0.00060 0.00016 -0.00044 -3.11561 D34 3.12594 -0.00000 -0.00041 -0.00057 -0.00098 3.12496 D35 -1.00891 -0.00000 -0.00035 -0.00063 -0.00097 -1.00989 D36 0.99654 -0.00001 -0.00019 -0.00068 -0.00086 0.99567 D37 -1.04568 0.00001 -0.00046 -0.00030 -0.00076 -1.04644 D38 1.10265 0.00001 -0.00040 -0.00035 -0.00075 1.10190 D39 3.10810 0.00000 -0.00024 -0.00041 -0.00064 3.10746 D40 1.01145 0.00000 -0.00046 -0.00036 -0.00082 1.01064 D41 -3.12341 -0.00000 -0.00040 -0.00041 -0.00081 -3.12421 D42 -1.11795 -0.00001 -0.00024 -0.00046 -0.00070 -1.11865 D43 1.43515 -0.00001 -0.00648 0.00153 -0.00495 1.43020 D44 -1.68550 -0.00002 -0.00666 0.00192 -0.00474 -1.69024 D45 -0.69267 0.00001 -0.00671 0.00163 -0.00508 -0.69774 D46 2.46987 0.00000 -0.00689 0.00202 -0.00487 2.46500 D47 -2.73023 0.00001 -0.00707 0.00151 -0.00555 -2.73578 D48 0.43231 -0.00000 -0.00724 0.00189 -0.00535 0.42696 D49 -2.39343 0.00003 0.02154 0.01991 0.04146 -2.35198 D50 0.74050 0.00003 0.02149 0.01922 0.04072 0.78122 D51 1.79540 0.00002 0.02297 0.02021 0.04318 1.83859 D52 -1.35385 0.00002 0.02292 0.01952 0.04244 -1.31141 D53 -0.31566 0.00000 0.02216 0.01904 0.04120 -0.27446 D54 2.81827 -0.00001 0.02211 0.01835 0.04046 2.85874 D55 2.18189 0.00002 0.00596 0.00549 0.01145 2.19334 D56 -0.97221 0.00002 0.00541 0.00515 0.01056 -0.96165 D57 -2.05424 0.00001 0.00599 0.00544 0.01143 -2.04281 D58 1.07485 0.00002 0.00544 0.00510 0.01054 1.08539 D59 0.05750 0.00001 0.00546 0.00496 0.01041 0.06791 D60 -3.09660 0.00001 0.00490 0.00462 0.00952 -3.08707 D61 -1.03807 -0.00004 -0.00700 -0.00709 -0.01409 -1.05216 D62 2.12444 -0.00003 -0.00732 -0.00748 -0.01481 2.10963 D63 1.06708 -0.00004 -0.00689 -0.00720 -0.01409 1.05298 D64 -2.05360 -0.00003 -0.00722 -0.00759 -0.01481 -2.06841 D65 -3.13058 -0.00005 -0.00702 -0.00721 -0.01423 3.13838 D66 0.03193 -0.00005 -0.00734 -0.00760 -0.01495 0.01699 D67 -0.02022 -0.00000 -0.00078 -0.00034 -0.00111 -0.02133 D68 3.12849 0.00001 -0.00072 0.00031 -0.00040 3.12809 D69 3.06588 -0.00001 -0.00060 -0.00103 -0.00163 3.06425 D70 -0.06860 0.00000 -0.00054 -0.00038 -0.00093 -0.06952 D71 0.00515 -0.00001 -0.00033 0.00025 -0.00008 0.00507 D72 3.12738 -0.00001 -0.00003 0.00062 0.00059 3.12797 D73 3.12746 0.00000 -0.00018 -0.00010 -0.00028 3.12719 D74 -0.03349 -0.00000 0.00012 0.00027 0.00039 -0.03310 D75 -3.09049 0.00000 0.00055 0.00068 0.00123 -3.08927 D76 0.03191 0.00001 0.00091 0.00096 0.00186 0.03377 D77 0.04393 -0.00001 0.00051 0.00004 0.00056 0.04448 D78 -3.11685 0.00001 0.00087 0.00032 0.00119 -3.11566 Item Value Threshold Converged? Maximum Force 0.000157 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.146463 0.010000 NO RMS Displacement 0.030908 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.755455 0.000000 3 N 6.717645 8.774114 0.000000 4 N 2.520417 5.886856 4.219052 0.000000 5 N 6.980479 8.671616 2.305473 4.774565 0.000000 6 N 5.846427 7.820825 4.127439 4.263943 2.384941 7 C 3.560515 1.409657 7.676947 4.608282 7.513346 8 C 2.821710 2.346408 7.043178 3.759084 7.329719 9 C 3.958527 7.179961 2.972632 1.493844 3.788848 10 C 8.126259 9.294629 4.733481 6.391418 2.430773 11 C 4.045297 4.986847 3.945032 2.519486 4.638021 12 C 6.834453 8.457276 3.532696 4.949146 1.336354 13 C 6.085557 8.213319 1.376471 3.702751 1.341142 14 C 1.750056 3.713793 5.963192 2.294702 6.319439 15 C 2.571378 4.694097 4.598150 1.401995 5.120118 16 C 4.788969 7.434751 2.452731 2.496310 2.399405 17 C 1.692701 6.012937 5.394859 1.327934 5.776683 18 C 4.732953 7.282058 3.667344 2.999006 2.702676 19 H 5.399885 0.969674 9.321863 6.548868 9.003701 20 H 7.695921 9.491445 1.014760 5.212863 2.379315 21 H 6.673560 9.144095 1.011289 4.159397 3.158502 22 H 3.250173 2.092328 8.118044 4.730767 7.808319 23 H 3.965817 2.093654 7.045655 4.461325 6.678653 24 H 2.933662 2.552873 7.916593 4.382217 8.321953 25 H 3.710542 2.545987 6.840384 4.106837 7.299748 26 H 4.182233 7.959759 3.571594 2.078003 4.413331 27 H 4.528219 7.392581 2.564247 2.083355 4.006078 28 H 8.081512 8.780666 5.437048 6.599271 3.182420 29 H 8.582933 10.064365 5.379318 6.919657 3.129871 30 H 8.876473 9.858950 4.665956 6.979821 2.517019 31 H 4.624368 5.466338 3.342840 2.844303 3.668587 32 H 4.615040 5.842076 3.604733 2.848121 4.833620 33 H 4.403598 4.247394 4.858598 3.415081 5.431152 34 H 2.472136 7.016756 5.668346 2.120105 6.022160 35 H 4.015631 6.946871 4.593090 2.792352 3.793464 6 7 8 9 10 6 N 0.000000 7 C 6.534510 0.000000 8 C 6.638672 1.539426 0.000000 9 C 3.788621 5.912096 5.117721 0.000000 10 C 2.431010 8.179305 8.432755 5.712767 0.000000 11 C 4.886474 4.039024 3.236926 2.995077 6.322033 12 C 1.349721 7.257879 7.308820 4.213098 1.500507 13 C 2.753122 7.020829 6.591522 2.562273 3.665386 14 C 5.590513 2.544043 1.500041 3.718468 7.587748 15 C 4.750585 3.519820 2.595679 2.553655 6.650331 16 C 2.409646 6.143494 5.684543 1.508855 4.205660 17 C 4.822871 4.708997 3.920115 2.468320 7.147565 18 C 1.329467 5.934663 5.789212 2.547287 3.637346 19 H 8.027876 1.954958 3.212355 7.808799 9.381813 20 H 4.578848 8.444320 7.879557 3.978821 4.659145 21 H 4.727587 8.028990 7.235523 2.801945 5.570304 22 H 6.515942 1.102625 2.175531 6.090224 8.315106 23 H 5.750622 1.101866 2.173891 5.589232 7.216365 24 H 7.573141 2.151470 1.095412 5.804622 9.461829 25 H 6.947269 2.150782 1.094216 5.297154 8.537238 26 H 4.260442 6.663424 5.825436 1.095066 6.262612 27 H 4.552294 6.238462 5.283898 1.092359 6.186867 28 H 2.699564 7.736796 8.178151 6.151324 1.095162 29 H 2.742760 8.896773 9.166250 6.192540 1.096025 30 H 3.344072 8.808874 9.001757 6.186946 1.090641 31 H 4.052944 4.462975 3.982900 2.957493 5.277359 32 H 5.471914 4.984278 3.979149 2.991314 6.807463 33 H 5.635095 3.538713 2.818041 4.069633 6.918427 34 H 4.974716 5.700719 4.968202 2.729641 7.348004 35 H 2.051646 5.552396 5.448101 2.775275 4.481488 11 12 13 14 15 11 C 0.000000 12 C 5.074992 0.000000 13 C 3.780229 2.299490 0.000000 14 C 2.574845 6.329350 5.461084 0.000000 15 C 1.497154 5.312709 4.175114 1.371160 0.000000 16 C 3.341650 2.705378 1.415735 4.410667 3.232030 17 C 3.687720 5.748437 4.775823 2.457101 2.294588 18 C 4.047997 2.270343 2.373028 4.576547 3.686691 19 H 5.668662 8.674389 8.672294 4.465967 5.403979 20 H 4.718302 3.712277 2.002170 6.875532 5.514187 21 H 4.230467 4.304826 2.063467 6.066936 4.714957 22 H 4.712453 7.407100 7.334470 2.802809 3.903332 23 H 3.635012 6.383002 6.326091 2.785548 3.368617 24 H 4.148881 8.306467 7.513577 2.143979 3.383219 25 H 2.898764 7.432725 6.559642 2.132252 2.771288 26 H 4.022161 4.779593 3.220078 4.355293 3.379833 27 H 2.762069 4.715225 2.682492 4.009598 2.740264 28 H 6.375708 2.140797 4.321563 7.485612 6.690266 29 H 7.167754 2.137153 4.282184 8.240995 7.341247 30 H 6.637562 2.145059 3.856408 8.198654 7.170553 31 H 1.094194 4.090514 3.000307 3.289912 2.152250 32 H 1.095984 5.514408 3.818958 3.281190 2.155766 33 H 1.090715 5.802137 4.720280 2.709398 2.133180 34 H 4.623598 5.954886 5.028120 3.527269 3.316022 35 H 4.321876 3.246851 3.381172 4.198127 3.585386 16 17 18 19 20 16 C 0.000000 17 C 3.428722 0.000000 18 C 1.395567 3.558059 0.000000 19 H 7.918769 6.648279 7.626393 0.000000 20 H 3.309244 6.394007 4.372706 9.999435 0.000000 21 H 2.737881 5.253241 4.063895 9.761423 1.691150 22 H 6.314343 4.547264 5.917247 2.353387 8.926573 23 H 5.573049 4.778609 5.305073 2.364192 7.743045 24 H 6.537401 4.297555 6.654982 3.450434 8.786578 25 H 5.847996 4.550351 6.137769 3.451056 7.609980 26 H 2.187776 2.518428 3.007220 8.598274 4.538243 27 H 2.158231 3.197833 3.429790 8.088925 3.561272 28 H 4.685184 7.308040 3.947709 8.768272 5.428807 29 H 4.701924 7.537997 3.989428 10.130686 5.312864 30 H 4.705596 7.860210 4.413085 9.966728 4.363188 31 H 2.786241 4.070942 3.419293 6.010586 4.026708 32 H 3.573934 4.066960 4.572050 6.587594 4.364445 33 H 4.355790 4.427485 4.919586 4.938811 5.532936 34 H 3.660912 1.081743 3.714553 7.617018 6.656571 35 H 2.161146 2.944922 1.091589 7.280476 5.375539 21 22 23 24 25 21 H 0.000000 22 H 8.436855 0.000000 23 H 7.511921 1.777607 0.000000 24 H 8.013769 2.504565 3.065579 0.000000 25 H 7.059388 3.065937 2.509007 1.752351 0.000000 26 H 3.165509 6.714791 6.436417 6.384463 6.108090 27 H 2.230474 6.578176 5.931411 5.954666 5.254040 28 H 6.313649 7.855577 6.730101 9.217917 8.303540 29 H 6.113005 8.921924 7.974194 10.158837 9.360841 30 H 5.554323 9.052092 7.816841 10.055424 8.986174 31 H 3.857955 5.078298 3.812159 4.986602 3.720492 32 H 3.712935 5.672898 4.675521 4.743496 3.519280 33 H 5.204675 4.403431 3.161536 3.747878 2.193487 34 H 5.417679 5.426161 5.763951 5.270233 5.624800 35 H 4.858438 5.354873 5.061565 6.212247 5.977691 26 27 28 29 30 26 H 0.000000 27 H 1.762859 0.000000 28 H 6.784895 6.666310 0.000000 29 H 6.582063 6.763472 1.758549 0.000000 30 H 6.777434 6.495350 1.789279 1.784594 0.000000 31 H 4.051198 2.854141 5.337019 6.163754 5.560404 32 H 3.936240 2.371821 7.001865 7.644581 7.008643 33 H 5.079332 3.824463 6.832665 7.825877 7.201476 34 H 2.334858 3.555723 7.603230 7.595112 8.096010 35 H 3.043090 3.807736 4.649234 4.715840 5.356407 31 32 33 34 35 31 H 0.000000 32 H 1.770840 0.000000 33 H 1.769155 1.765880 0.000000 34 H 4.905318 4.899996 5.441494 0.000000 35 H 3.906409 4.936188 5.139332 3.018653 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.737778 -1.285082 -1.297287 2 8 0 4.702814 2.604086 0.607274 3 7 0 -3.122591 -1.118501 1.982208 4 7 0 0.525277 -1.481767 -0.106212 5 7 0 -3.729701 0.582630 0.549458 6 7 0 -2.643369 0.988163 -1.534617 7 6 0 3.644216 1.909348 -0.012276 8 6 0 3.598707 0.534947 0.679666 9 6 0 -0.881372 -1.889573 0.188071 10 6 0 -4.476030 2.428707 -0.844692 11 6 0 0.660330 -0.000566 1.927408 12 6 0 -3.562355 1.266860 -0.586177 13 6 0 -2.916923 -0.455909 0.793366 14 6 0 2.507600 -0.359364 0.169943 15 6 0 1.254841 -0.580328 0.681654 16 6 0 -1.873442 -0.790605 -0.102977 17 6 0 1.178322 -1.931243 -1.171535 18 6 0 -1.824118 -0.024478 -1.268406 19 1 0 4.787788 3.480510 0.201160 20 1 0 -3.957140 -0.806349 2.467829 21 1 0 -2.998960 -2.121868 2.008169 22 1 0 3.809701 1.776518 -1.094289 23 1 0 2.676329 2.420511 0.114275 24 1 0 4.575501 0.054911 0.555701 25 1 0 3.469050 0.695108 1.754304 26 1 0 -1.055809 -2.798373 -0.397440 27 1 0 -0.904356 -2.171425 1.243191 28 1 0 -3.890178 3.332006 -1.045215 29 1 0 -5.076861 2.236469 -1.740972 30 1 0 -5.137769 2.596869 0.005791 31 1 0 -0.248959 0.567247 1.708220 32 1 0 0.403354 -0.781791 2.651860 33 1 0 1.374164 0.672342 2.404162 34 1 0 0.748183 -2.635671 -1.870770 35 1 0 -1.066973 -0.228838 -2.027706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5959203 0.1998529 0.1831135 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1439.4802053811 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70563439 A.U. after 12 cycles Convg = 0.4360D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000116750 RMS 0.000030176 Step number 32 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.43D+00 RLast= 1.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00008 0.00061 0.00242 0.00292 0.00595 Eigenvalues --- 0.01155 0.01184 0.01312 0.01470 0.01488 Eigenvalues --- 0.01756 0.01829 0.01924 0.02041 0.02093 Eigenvalues --- 0.02242 0.02373 0.02464 0.02687 0.03091 Eigenvalues --- 0.03564 0.04115 0.04716 0.05493 0.05713 Eigenvalues --- 0.05888 0.06020 0.06653 0.07306 0.07441 Eigenvalues --- 0.07516 0.07732 0.09633 0.10227 0.11059 Eigenvalues --- 0.12934 0.13557 0.13729 0.15716 0.15837 Eigenvalues --- 0.15950 0.16008 0.16015 0.16028 0.16071 Eigenvalues --- 0.16108 0.16253 0.16355 0.16874 0.20508 Eigenvalues --- 0.22117 0.22618 0.23164 0.23197 0.24274 Eigenvalues --- 0.24587 0.24981 0.25031 0.25368 0.25826 Eigenvalues --- 0.26781 0.27207 0.28128 0.28889 0.31133 Eigenvalues --- 0.32599 0.33847 0.34100 0.34283 0.34448 Eigenvalues --- 0.34521 0.34551 0.34615 0.34683 0.34692 Eigenvalues --- 0.34710 0.34745 0.34906 0.34956 0.35018 Eigenvalues --- 0.35480 0.35871 0.38533 0.40995 0.42026 Eigenvalues --- 0.42221 0.44049 0.44808 0.46811 0.50556 Eigenvalues --- 0.51098 0.51442 0.52265 0.53191 0.54138 Eigenvalues --- 0.55674 0.61199 0.62521 0.691601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.18634 -0.11433 -0.55971 -0.11940 0.60710 Cosine: 0.545 > 0.500 Length: 1.046 GDIIS step was calculated using 5 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00571123 RMS(Int)= 0.00001467 Iteration 2 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30713 -0.00006 0.00081 -0.00035 0.00046 3.30759 R2 3.19874 0.00002 0.00001 0.00001 0.00003 3.19877 R3 2.66387 -0.00004 -0.00037 0.00008 -0.00028 2.66358 R4 1.83242 -0.00000 -0.00000 -0.00001 -0.00001 1.83240 R5 2.60115 -0.00009 -0.00050 0.00023 -0.00027 2.60088 R6 1.91762 -0.00004 -0.00010 0.00002 -0.00008 1.91753 R7 1.91106 -0.00005 -0.00008 0.00001 -0.00007 1.91098 R8 2.82296 0.00003 -0.00087 0.00084 -0.00003 2.82292 R9 2.64939 -0.00005 0.00039 -0.00013 0.00026 2.64965 R10 2.50943 -0.00004 -0.00022 0.00002 -0.00020 2.50923 R11 2.52534 -0.00004 0.00011 -0.00015 -0.00005 2.52530 R12 2.53439 0.00002 -0.00009 0.00015 0.00006 2.53445 R13 2.55060 0.00005 -0.00016 0.00022 0.00006 2.55066 R14 2.51233 -0.00003 0.00019 -0.00024 -0.00005 2.51228 R15 2.90909 -0.00000 0.00021 -0.00012 0.00009 2.90919 R16 2.08366 0.00001 0.00014 -0.00007 0.00007 2.08373 R17 2.08222 0.00001 -0.00005 0.00005 -0.00000 2.08222 R18 2.83467 -0.00003 -0.00029 0.00009 -0.00020 2.83447 R19 2.07003 0.00002 0.00002 0.00002 0.00004 2.07007 R20 2.06777 -0.00001 0.00004 0.00001 0.00005 2.06782 R21 2.85132 -0.00008 -0.00016 -0.00008 -0.00025 2.85108 R22 2.06937 0.00001 0.00026 -0.00018 0.00008 2.06945 R23 2.06426 0.00004 0.00037 -0.00025 0.00012 2.06438 R24 2.83555 -0.00001 -0.00001 -0.00002 -0.00004 2.83551 R25 2.06956 -0.00001 0.00003 -0.00006 -0.00003 2.06953 R26 2.07119 0.00000 -0.00007 0.00008 0.00001 2.07119 R27 2.06101 0.00001 -0.00001 0.00003 0.00002 2.06103 R28 2.82921 -0.00002 -0.00006 -0.00003 -0.00008 2.82913 R29 2.06773 -0.00000 0.00005 -0.00002 0.00003 2.06776 R30 2.07111 0.00000 -0.00002 -0.00007 -0.00010 2.07101 R31 2.06115 -0.00001 -0.00000 0.00003 0.00002 2.06118 R32 2.67535 -0.00000 0.00004 -0.00008 -0.00004 2.67531 R33 2.59112 0.00012 -0.00010 0.00010 0.00001 2.59112 R34 2.63724 0.00003 -0.00016 0.00026 0.00011 2.63734 R35 2.04420 -0.00002 -0.00004 0.00001 -0.00003 2.04417 R36 2.06280 -0.00002 -0.00022 0.00012 -0.00010 2.06270 A1 1.58926 -0.00002 -0.00017 0.00000 -0.00016 1.58910 A2 1.90412 0.00001 0.00019 -0.00008 0.00011 1.90423 A3 1.96940 -0.00000 0.00084 -0.00009 0.00076 1.97016 A4 2.07317 0.00001 0.00043 0.00015 0.00058 2.07375 A5 1.97519 0.00001 0.00072 0.00004 0.00077 1.97596 A6 2.15895 0.00000 -0.00016 0.00027 0.00011 2.15906 A7 2.12787 -0.00000 0.00018 -0.00020 -0.00001 2.12786 A8 1.99605 0.00000 -0.00003 -0.00006 -0.00009 1.99596 A9 2.06593 -0.00001 -0.00013 0.00012 -0.00000 2.06592 A10 2.02210 0.00002 0.00032 -0.00022 0.00010 2.02220 A11 1.83865 -0.00001 0.00014 -0.00011 0.00003 1.83868 A12 1.95838 0.00001 0.00005 -0.00001 0.00004 1.95842 A13 1.96118 0.00000 0.00023 -0.00004 0.00019 1.96137 A14 1.91555 -0.00000 -0.00023 0.00005 -0.00018 1.91537 A15 1.91408 0.00001 -0.00015 0.00010 -0.00005 1.91404 A16 1.87593 -0.00001 -0.00006 0.00002 -0.00004 1.87589 A17 1.98346 0.00005 0.00008 0.00008 0.00016 1.98362 A18 1.89022 -0.00004 -0.00037 0.00004 -0.00034 1.88988 A19 1.89047 0.00002 0.00014 -0.00002 0.00012 1.89059 A20 1.92719 0.00001 -0.00009 0.00009 -0.00001 1.92719 A21 1.91219 -0.00004 0.00024 -0.00014 0.00011 1.91230 A22 1.85558 -0.00000 -0.00000 -0.00006 -0.00006 1.85552 A23 1.96307 0.00007 0.00073 -0.00011 0.00062 1.96369 A24 1.84546 -0.00004 0.00019 -0.00038 -0.00019 1.84527 A25 1.85514 -0.00001 0.00070 -0.00058 0.00012 1.85527 A26 1.97859 -0.00000 -0.00009 -0.00031 -0.00040 1.97819 A27 1.93951 -0.00003 -0.00089 0.00106 0.00016 1.93967 A28 1.87441 0.00001 -0.00059 0.00025 -0.00033 1.87407 A29 1.92246 -0.00001 -0.00012 0.00011 -0.00001 1.92245 A30 1.91652 -0.00000 0.00005 -0.00011 -0.00006 1.91646 A31 1.93317 0.00000 -0.00000 0.00004 0.00003 1.93320 A32 1.86313 0.00000 0.00015 -0.00005 0.00010 1.86323 A33 1.91791 0.00001 -0.00030 0.00035 0.00005 1.91796 A34 1.90934 -0.00001 0.00023 -0.00034 -0.00011 1.90923 A35 1.94363 0.00000 0.00016 0.00006 0.00022 1.94385 A36 1.94667 0.00003 -0.00004 0.00033 0.00029 1.94696 A37 1.92062 -0.00001 -0.00010 -0.00017 -0.00027 1.92034 A38 1.88332 -0.00002 0.00020 -0.00039 -0.00019 1.88313 A39 1.88733 0.00001 0.00010 0.00004 0.00014 1.88748 A40 1.87999 -0.00001 -0.00031 0.00011 -0.00020 1.87979 A41 2.18547 -0.00000 -0.00013 0.00005 -0.00007 2.18539 A42 2.05625 0.00002 0.00013 -0.00002 0.00011 2.05636 A43 2.04138 -0.00002 -0.00001 -0.00003 -0.00004 2.04134 A44 2.02560 -0.00001 0.00046 -0.00049 -0.00003 2.02557 A45 2.14499 0.00000 -0.00067 0.00065 -0.00001 2.14497 A46 2.11135 0.00001 0.00022 -0.00016 0.00006 2.11141 A47 2.09970 0.00011 -0.00023 0.00030 0.00008 2.09977 A48 1.92603 0.00001 -0.00006 0.00005 -0.00000 1.92603 A49 2.25730 -0.00012 0.00029 -0.00036 -0.00007 2.25723 A50 2.10592 0.00009 0.00015 0.00040 0.00054 2.10646 A51 1.94909 -0.00002 0.00001 -0.00001 -0.00000 1.94909 A52 2.22803 -0.00006 -0.00016 -0.00038 -0.00054 2.22749 A53 2.13492 -0.00010 -0.00227 0.00183 -0.00044 2.13448 A54 2.13849 0.00010 0.00225 -0.00176 0.00049 2.13898 A55 2.00975 0.00001 0.00002 -0.00007 -0.00005 2.00970 A56 1.96433 0.00003 0.00025 0.00001 0.00026 1.96459 A57 2.17353 -0.00003 -0.00021 -0.00006 -0.00027 2.17326 A58 2.14532 0.00000 -0.00004 0.00005 0.00001 2.14533 A59 2.16952 -0.00002 -0.00026 0.00021 -0.00006 2.16946 A60 2.01611 0.00001 -0.00008 0.00008 -0.00000 2.01610 A61 2.09743 0.00001 0.00036 -0.00030 0.00006 2.09749 D1 -3.12927 -0.00000 0.00001 -0.00013 -0.00013 -3.12940 D2 -0.00513 0.00000 0.00033 -0.00016 0.00017 -0.00496 D3 0.00391 -0.00001 -0.00053 0.00033 -0.00020 0.00372 D4 -3.13398 -0.00000 -0.00046 0.00041 -0.00005 -3.13403 D5 3.12879 0.00003 0.00753 -0.00271 0.00482 3.13361 D6 1.04524 0.00003 0.00769 -0.00269 0.00500 1.05024 D7 -1.07110 0.00004 0.00757 -0.00268 0.00489 -1.06621 D8 0.13776 -0.00003 -0.00041 0.00037 -0.00003 0.13772 D9 -3.05730 -0.00002 -0.00000 0.00040 0.00040 -3.05690 D10 2.51018 -0.00000 0.00236 0.00050 0.00286 2.51303 D11 -0.68488 0.00001 0.00277 0.00052 0.00329 -0.68159 D12 1.26716 -0.00002 0.00338 -0.00316 0.00021 1.26737 D13 -2.84786 -0.00001 0.00385 -0.00389 -0.00003 -2.84789 D14 -0.85903 -0.00002 0.00358 -0.00402 -0.00044 -0.85947 D15 -1.84582 -0.00004 0.00383 -0.00410 -0.00027 -1.84610 D16 0.32235 -0.00003 0.00431 -0.00483 -0.00052 0.32183 D17 2.31118 -0.00004 0.00403 -0.00496 -0.00093 2.31025 D18 0.04157 -0.00002 0.00050 -0.00120 -0.00070 0.04088 D19 -3.11723 -0.00002 0.00008 -0.00057 -0.00049 -3.11772 D20 -3.12668 -0.00000 0.00008 -0.00032 -0.00024 -3.12692 D21 -0.00229 -0.00001 -0.00034 0.00030 -0.00004 -0.00233 D22 3.11373 0.00003 0.00018 0.00044 0.00062 3.11435 D23 -0.03150 0.00002 0.00012 0.00036 0.00048 -0.03102 D24 -0.00173 0.00001 0.00060 -0.00043 0.00017 -0.00156 D25 3.13623 0.00000 0.00053 -0.00051 0.00003 3.13625 D26 0.01749 0.00001 -0.00005 0.00034 0.00029 0.01778 D27 -3.13871 0.00001 0.00015 0.00015 0.00030 -3.13841 D28 3.13088 0.00001 -0.00011 0.00045 0.00033 3.13121 D29 0.04164 0.00000 -0.00048 0.00039 -0.00009 0.04155 D30 -0.04236 -0.00001 0.00022 -0.00027 -0.00005 -0.04241 D31 3.11374 -0.00002 0.00002 -0.00008 -0.00006 3.11368 D32 0.00821 -0.00000 0.00015 -0.00056 -0.00041 0.00781 D33 -3.11561 -0.00001 -0.00054 -0.00001 -0.00055 -3.11615 D34 3.12496 -0.00001 0.00238 -0.00092 0.00146 3.12643 D35 -1.00989 0.00001 0.00203 -0.00072 0.00131 -1.00857 D36 0.99567 -0.00001 0.00191 -0.00078 0.00113 0.99681 D37 -1.04644 -0.00000 0.00239 -0.00097 0.00143 -1.04501 D38 1.10190 0.00001 0.00205 -0.00077 0.00128 1.10318 D39 3.10746 -0.00000 0.00193 -0.00083 0.00110 3.10855 D40 1.01064 -0.00001 0.00210 -0.00086 0.00124 1.01188 D41 -3.12421 0.00000 0.00176 -0.00066 0.00110 -3.12312 D42 -1.11865 -0.00001 0.00163 -0.00072 0.00091 -1.11774 D43 1.43020 -0.00000 -0.00477 0.00481 0.00003 1.43023 D44 -1.69024 -0.00001 -0.00516 0.00483 -0.00033 -1.69058 D45 -0.69774 0.00001 -0.00427 0.00463 0.00036 -0.69738 D46 2.46500 -0.00000 -0.00466 0.00466 -0.00001 2.46499 D47 -2.73578 0.00003 -0.00436 0.00473 0.00037 -2.73541 D48 0.42696 0.00002 -0.00475 0.00476 0.00001 0.42697 D49 -2.35198 0.00001 -0.02448 0.01816 -0.00632 -2.35829 D50 0.78122 0.00001 -0.02455 0.01876 -0.00580 0.77542 D51 1.83859 0.00001 -0.02520 0.01897 -0.00623 1.83235 D52 -1.31141 0.00001 -0.02528 0.01956 -0.00571 -1.31712 D53 -0.27446 0.00002 -0.02372 0.01808 -0.00563 -0.28009 D54 2.85874 0.00002 -0.02380 0.01868 -0.00512 2.85362 D55 2.19334 0.00001 -0.00426 0.00495 0.00070 2.19403 D56 -0.96165 0.00002 -0.00407 0.00478 0.00071 -0.96094 D57 -2.04281 0.00001 -0.00412 0.00489 0.00077 -2.04204 D58 1.08539 0.00002 -0.00393 0.00472 0.00078 1.08617 D59 0.06791 0.00000 -0.00380 0.00441 0.00061 0.06853 D60 -3.08707 0.00001 -0.00362 0.00424 0.00062 -3.08645 D61 -1.05216 -0.00003 -0.00484 -0.00509 -0.00993 -1.06209 D62 2.10963 -0.00003 -0.00434 -0.00584 -0.01018 2.09945 D63 1.05298 -0.00004 -0.00451 -0.00532 -0.00983 1.04316 D64 -2.06841 -0.00004 -0.00401 -0.00606 -0.01007 -2.07848 D65 3.13838 -0.00004 -0.00500 -0.00507 -0.01007 3.12831 D66 0.01699 -0.00004 -0.00450 -0.00581 -0.01032 0.00667 D67 -0.02133 -0.00001 0.00028 -0.00056 -0.00027 -0.02160 D68 3.12809 -0.00002 0.00035 -0.00110 -0.00076 3.12733 D69 3.06425 -0.00000 0.00072 -0.00054 0.00018 3.06442 D70 -0.06952 -0.00001 0.00078 -0.00108 -0.00031 -0.06983 D71 0.00507 0.00000 -0.00006 -0.00004 -0.00011 0.00496 D72 3.12797 0.00000 -0.00052 0.00065 0.00012 3.12809 D73 3.12719 0.00001 0.00029 -0.00006 0.00023 3.12742 D74 -0.03310 0.00001 -0.00017 0.00063 0.00046 -0.03264 D75 -3.08927 0.00000 -0.00055 0.00064 0.00009 -3.08917 D76 0.03377 0.00001 0.00017 0.00006 0.00024 0.03401 D77 0.04448 0.00001 -0.00063 0.00120 0.00057 0.04506 D78 -3.11566 0.00001 0.00009 0.00063 0.00072 -3.11494 Item Value Threshold Converged? Maximum Force 0.000117 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.025899 0.010000 NO RMS Displacement 0.005711 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.755044 0.000000 3 N 6.721869 8.787877 0.000000 4 N 2.520560 5.887220 4.222152 0.000000 5 N 6.984520 8.681833 2.305354 4.776705 0.000000 6 N 5.847414 7.819798 4.127215 4.263582 2.384899 7 C 3.560890 1.409507 7.688805 4.608659 7.522198 8 C 2.821900 2.346361 7.053366 3.759091 7.336553 9 C 3.958617 7.180732 2.971902 1.493826 3.788563 10 C 8.129850 9.301174 4.733414 6.392603 2.430818 11 C 4.045362 4.986963 3.957870 2.519957 4.644023 12 C 6.837542 8.462837 3.532545 4.950275 1.336329 13 C 6.088789 8.222305 1.376327 3.704843 1.341172 14 C 1.750300 3.713706 5.971173 2.294820 6.324884 15 C 2.571589 4.694508 4.606181 1.402135 5.124785 16 C 4.790011 7.437114 2.452574 2.496704 2.399453 17 C 1.692716 6.012744 5.395885 1.327829 5.778397 18 C 4.732722 7.279373 3.667201 2.997967 2.702717 19 H 5.400834 0.969667 9.334129 6.548950 9.012586 20 H 7.700867 9.508261 1.014715 5.216224 2.379882 21 H 6.674058 9.153801 1.011249 4.160003 3.159167 22 H 3.249864 2.092249 8.127345 4.730139 7.815600 23 H 3.967086 2.093652 7.059043 4.462533 6.688877 24 H 2.933702 2.551968 7.925752 4.382206 8.328251 25 H 3.710752 2.546628 6.852057 4.106904 7.306864 26 H 4.181934 7.960070 3.566462 2.077873 4.411188 27 H 4.528200 7.393709 2.564995 2.083475 4.006047 28 H 8.086452 8.786965 5.437209 6.600664 3.182645 29 H 8.584346 10.067704 5.378864 6.919878 3.129602 30 H 8.881124 9.869397 4.666054 6.981723 2.517174 31 H 4.623652 5.458195 3.367045 2.848798 3.680921 32 H 4.616602 5.847758 3.606312 2.845232 4.827937 33 H 4.403021 4.250066 4.874450 3.415259 5.444103 34 H 2.471972 7.016434 5.666251 2.120004 6.022262 35 H 4.012827 6.938274 4.592934 2.789601 3.793452 6 7 8 9 10 6 N 0.000000 7 C 6.533336 0.000000 8 C 6.636986 1.539476 0.000000 9 C 3.788734 5.912706 5.117759 0.000000 10 C 2.430991 8.184828 8.436429 5.712696 0.000000 11 C 4.883257 4.038452 3.236118 2.996002 6.323013 12 C 1.349750 7.262657 7.312023 4.213053 1.500488 13 C 2.753042 7.028672 6.597810 2.561829 3.665431 14 C 5.589422 2.544132 1.499936 3.718600 7.590755 15 C 4.748825 3.520022 2.595545 2.553837 6.652121 16 C 2.409639 6.145462 5.685663 1.508725 4.205711 17 C 4.824011 4.709217 3.920027 2.468206 7.149580 18 C 1.329443 5.931894 5.786202 2.547564 3.637355 19 H 8.025766 1.954896 3.212379 7.808918 9.387118 20 H 4.579224 8.458639 7.891660 3.978128 4.659839 21 H 4.727718 8.036940 7.242104 2.799989 5.571159 22 H 6.514502 1.102661 2.175471 6.089780 8.320053 23 H 5.749751 1.101863 2.173897 5.590751 7.222629 24 H 7.571903 2.151279 1.095433 5.804564 9.465535 25 H 6.944862 2.150934 1.094243 5.297225 8.540376 26 H 4.261959 6.663756 5.825256 1.095106 6.262364 27 H 4.551903 6.239299 5.284071 1.092421 6.186475 28 H 2.699245 7.742366 8.181591 6.151168 1.095146 29 H 2.742992 8.899233 9.167606 6.192568 1.096029 30 H 3.344080 8.817694 9.008141 6.186832 1.090649 31 H 4.050687 4.454610 3.976565 2.966537 5.279270 32 H 5.460668 4.987873 3.984017 2.984857 6.798509 33 H 5.638592 3.541541 2.816596 4.070538 6.928132 34 H 4.977039 5.700905 4.968078 2.729511 7.349724 35 H 2.051580 5.543911 5.440375 2.775865 4.481414 11 12 13 14 15 11 C 0.000000 12 C 5.076246 0.000000 13 C 3.787366 2.299491 0.000000 14 C 2.574469 6.332065 5.466200 0.000000 15 C 1.497110 5.314465 4.180036 1.371164 0.000000 16 C 3.342896 2.705453 1.415712 4.411712 3.232868 17 C 3.687874 5.750186 4.776917 2.457091 2.294555 18 C 4.044224 2.270420 2.373017 4.574199 3.683883 19 H 5.666898 8.678727 8.679962 4.465972 5.403631 20 H 4.732310 3.712803 2.002499 6.884726 5.523055 21 H 4.241197 4.305371 2.063649 6.071527 4.720227 22 H 4.711150 7.411087 7.340526 2.802187 3.902639 23 H 3.634636 6.388669 6.335312 2.786191 3.369394 24 H 4.148216 8.309615 7.519216 2.143899 3.383124 25 H 2.897969 7.435527 6.566461 2.132257 2.771237 26 H 4.023103 4.779308 3.217174 4.355216 3.379916 27 H 2.763752 4.714954 2.682743 4.009854 2.740734 28 H 6.374542 2.140759 4.321649 7.488684 6.691474 29 H 7.168086 2.137096 4.282042 8.242023 7.341740 30 H 6.641032 2.145073 3.856574 8.203628 7.174115 31 H 1.094212 4.094410 3.016851 3.286823 2.152380 32 H 1.095931 5.505508 3.814330 3.284012 2.155890 33 H 1.090728 5.811059 4.731986 2.708455 2.132955 34 H 4.623893 5.956292 5.027374 3.527228 3.316009 35 H 4.314629 3.246867 3.381127 4.191676 3.579027 16 17 18 19 20 16 C 0.000000 17 C 3.429158 0.000000 18 C 1.395623 3.558566 0.000000 19 H 7.920148 6.648683 7.622844 0.000000 20 H 3.309408 6.395233 4.373010 10.014756 0.000000 21 H 2.737394 5.251149 4.063667 9.769829 1.691511 22 H 6.315203 4.546587 5.914016 2.355107 8.938080 23 H 5.575980 4.779779 5.302710 2.362605 7.759076 24 H 6.538394 4.297442 6.652461 3.450821 8.797525 25 H 5.849066 4.550289 6.134265 3.450516 7.623853 26 H 2.187415 2.518072 3.009428 8.598329 4.532886 27 H 2.158279 3.197591 3.429597 8.089113 3.561837 28 H 4.685075 7.311269 3.947466 8.773447 5.429866 29 H 4.702022 7.538586 3.989578 10.132739 5.312985 30 H 4.705722 7.862535 4.413155 9.975901 4.364084 31 H 2.794743 4.073729 3.418172 5.999604 4.051295 32 H 3.565648 4.065352 4.560995 6.590706 4.367108 33 H 4.360580 4.427151 4.920885 4.940555 5.551396 34 H 3.661099 1.081727 3.716668 7.617517 6.654298 35 H 2.161188 2.944726 1.091535 7.271321 5.375748 21 22 23 24 25 21 H 0.000000 22 H 8.442100 0.000000 23 H 7.521573 1.777607 0.000000 24 H 8.019204 2.504692 3.065421 0.000000 25 H 7.067788 3.066014 2.508771 1.752350 0.000000 26 H 3.158560 6.714042 6.437772 6.384150 6.107997 27 H 2.231029 6.577981 5.933116 5.954627 5.254287 28 H 6.314297 7.861490 6.735952 9.221727 8.305653 29 H 6.113798 8.923464 7.977401 10.160209 9.362047 30 H 5.555536 9.059964 7.826659 10.061615 8.992333 31 H 3.880522 5.069840 3.802982 4.981211 3.713936 32 H 3.714406 5.674912 4.677743 4.749378 3.525574 33 H 5.216328 4.405865 3.167031 3.744761 2.190252 34 H 5.412502 5.425436 5.765178 5.270057 5.624708 35 H 4.857938 5.346083 5.053138 6.205515 5.969583 26 27 28 29 30 26 H 0.000000 27 H 1.762725 0.000000 28 H 6.785252 6.665132 0.000000 29 H 6.582068 6.763717 1.758602 0.000000 30 H 6.776365 6.495031 1.789306 1.784532 0.000000 31 H 4.060164 2.865658 5.334020 6.165640 5.565720 32 H 3.930737 2.365772 6.991502 7.635561 7.001396 33 H 5.079485 3.824106 6.840879 7.834326 7.214025 34 H 2.334440 3.555360 7.606722 7.595617 8.097333 35 H 3.047368 3.807581 4.648911 4.715912 5.356391 31 32 33 34 35 31 H 0.000000 32 H 1.770689 0.000000 33 H 1.769271 1.765719 0.000000 34 H 4.909422 4.897501 5.441276 0.000000 35 H 3.900545 4.924264 5.136007 3.022385 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.738484 -1.284946 -1.297949 2 8 0 4.708281 2.599722 0.609850 3 7 0 -3.131448 -1.129292 1.973624 4 7 0 0.525197 -1.480245 -0.107806 5 7 0 -3.734823 0.578743 0.547717 6 7 0 -2.640378 0.996816 -1.529577 7 6 0 3.648056 1.907651 -0.009562 8 6 0 3.600372 0.532630 0.681113 9 6 0 -0.881738 -1.887461 0.185836 10 6 0 -4.477711 2.431364 -0.839651 11 6 0 0.661658 -0.000169 1.927123 12 6 0 -3.563690 1.269292 -0.583491 13 6 0 -2.921460 -0.459863 0.789543 14 6 0 2.508606 -0.359945 0.170070 15 6 0 1.255440 -0.580091 0.681149 16 6 0 -1.873697 -0.788274 -0.104088 17 6 0 1.178208 -1.929351 -1.173174 18 6 0 -1.820870 -0.016132 -1.265454 19 1 0 4.791909 3.478027 0.207555 20 1 0 -3.968503 -0.821658 2.457719 21 1 0 -3.004037 -2.132238 1.995773 22 1 0 3.812605 1.775347 -1.091818 23 1 0 2.681145 2.420410 0.117967 24 1 0 4.576729 0.051695 0.557005 25 1 0 3.470575 0.691853 1.755900 26 1 0 -1.056513 -2.795494 -0.400838 27 1 0 -0.905070 -2.170960 1.240571 28 1 0 -3.892146 3.336263 -1.033600 29 1 0 -5.075076 2.242764 -1.739020 30 1 0 -5.142818 2.594601 0.009172 31 1 0 -0.241278 0.577434 1.707166 32 1 0 0.394308 -0.781823 2.647266 33 1 0 1.380321 0.663524 2.409537 34 1 0 0.747713 -2.632739 -1.873213 35 1 0 -1.060718 -0.215722 -2.022938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5965886 0.1996659 0.1828858 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1439.2979177973 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70563470 A.U. after 9 cycles Convg = 0.7437D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000157870 RMS 0.000035228 Step number 33 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.46D-01 RLast= 3.05D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00073 0.00146 0.00260 0.00651 Eigenvalues --- 0.01132 0.01192 0.01345 0.01481 0.01492 Eigenvalues --- 0.01698 0.01814 0.01911 0.02041 0.02123 Eigenvalues --- 0.02241 0.02361 0.02407 0.02698 0.03115 Eigenvalues --- 0.03522 0.04108 0.04725 0.05470 0.05729 Eigenvalues --- 0.05943 0.06178 0.06855 0.07299 0.07508 Eigenvalues --- 0.07517 0.07736 0.09631 0.10234 0.11094 Eigenvalues --- 0.13027 0.13636 0.13739 0.15569 0.15861 Eigenvalues --- 0.15970 0.16004 0.16010 0.16062 0.16107 Eigenvalues --- 0.16120 0.16237 0.16348 0.16882 0.19690 Eigenvalues --- 0.22088 0.22547 0.23008 0.23414 0.24021 Eigenvalues --- 0.24320 0.24938 0.25045 0.25451 0.25570 Eigenvalues --- 0.25993 0.27135 0.28393 0.29786 0.32254 Eigenvalues --- 0.33400 0.33819 0.34021 0.34289 0.34450 Eigenvalues --- 0.34511 0.34529 0.34572 0.34667 0.34693 Eigenvalues --- 0.34706 0.34750 0.34862 0.34985 0.35132 Eigenvalues --- 0.35656 0.36107 0.39611 0.41027 0.42180 Eigenvalues --- 0.42702 0.44047 0.44657 0.47303 0.50598 Eigenvalues --- 0.51305 0.51672 0.52677 0.53028 0.55207 Eigenvalues --- 0.61180 0.61799 0.62621 0.706381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.98148 -0.36946 -1.12628 0.51425 Cosine: 0.987 > 0.500 Length: 1.394 GDIIS step was calculated using 4 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.02612527 RMS(Int)= 0.00024026 Iteration 2 RMS(Cart)= 0.00035408 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30759 -0.00014 0.00075 -0.00009 0.00066 3.30824 R2 3.19877 0.00000 0.00011 0.00005 0.00016 3.19893 R3 2.66358 0.00003 -0.00031 -0.00004 -0.00035 2.66323 R4 1.83240 0.00000 -0.00000 -0.00001 -0.00002 1.83239 R5 2.60088 -0.00010 0.00002 0.00040 0.00041 2.60129 R6 1.91753 -0.00004 -0.00004 0.00003 -0.00001 1.91753 R7 1.91098 -0.00006 -0.00000 0.00005 0.00005 1.91104 R8 2.82292 -0.00005 0.00064 0.00107 0.00171 2.82463 R9 2.64965 -0.00016 0.00037 0.00005 0.00042 2.65007 R10 2.50923 0.00002 -0.00026 -0.00007 -0.00033 2.50890 R11 2.52530 -0.00005 -0.00015 -0.00012 -0.00026 2.52503 R12 2.53445 0.00001 0.00020 0.00021 0.00041 2.53486 R13 2.55066 0.00003 0.00022 0.00024 0.00046 2.55112 R14 2.51228 0.00000 -0.00026 -0.00027 -0.00053 2.51175 R15 2.90919 -0.00002 0.00017 0.00000 0.00017 2.90936 R16 2.08373 0.00001 0.00005 -0.00004 0.00002 2.08374 R17 2.08222 0.00000 0.00001 0.00004 0.00005 2.08227 R18 2.83447 0.00000 -0.00019 -0.00002 -0.00021 2.83426 R19 2.07007 0.00002 -0.00001 -0.00002 -0.00003 2.07004 R20 2.06782 -0.00003 0.00015 0.00005 0.00020 2.06801 R21 2.85108 -0.00005 -0.00041 -0.00030 -0.00071 2.85037 R22 2.06945 0.00002 -0.00006 -0.00018 -0.00024 2.06921 R23 2.06438 0.00002 -0.00012 -0.00029 -0.00041 2.06397 R24 2.83551 0.00000 -0.00009 -0.00006 -0.00016 2.83535 R25 2.06953 -0.00000 -0.00009 -0.00009 -0.00018 2.06934 R26 2.07119 0.00001 0.00006 0.00009 0.00015 2.07134 R27 2.06103 0.00000 0.00002 0.00001 0.00003 2.06106 R28 2.82913 -0.00001 -0.00012 -0.00004 -0.00016 2.82897 R29 2.06776 0.00004 0.00006 -0.00000 0.00006 2.06782 R30 2.07101 0.00001 -0.00018 -0.00015 -0.00033 2.07068 R31 2.06118 -0.00002 0.00007 0.00002 0.00009 2.06127 R32 2.67531 0.00002 -0.00021 -0.00018 -0.00038 2.67492 R33 2.59112 0.00013 -0.00010 0.00004 -0.00006 2.59106 R34 2.63734 -0.00002 0.00031 0.00030 0.00060 2.63795 R35 2.04417 -0.00000 -0.00005 -0.00003 -0.00008 2.04409 R36 2.06270 0.00001 -0.00007 0.00005 -0.00001 2.06269 A1 1.58910 0.00002 -0.00025 -0.00006 -0.00030 1.58880 A2 1.90423 0.00000 0.00019 -0.00001 0.00018 1.90442 A3 1.97016 -0.00002 0.00024 -0.00096 -0.00072 1.96944 A4 2.07375 0.00002 -0.00001 -0.00095 -0.00097 2.07278 A5 1.97596 0.00000 0.00026 -0.00095 -0.00070 1.97526 A6 2.15906 -0.00009 -0.00002 0.00019 0.00016 2.15922 A7 2.12786 0.00005 0.00017 -0.00009 0.00009 2.12795 A8 1.99596 0.00004 -0.00015 -0.00007 -0.00022 1.99574 A9 2.06592 -0.00002 0.00011 0.00019 0.00030 2.06622 A10 2.02220 -0.00000 -0.00006 -0.00016 -0.00022 2.02198 A11 1.83868 -0.00001 0.00013 0.00001 0.00014 1.83882 A12 1.95842 0.00001 0.00011 0.00005 0.00016 1.95857 A13 1.96137 -0.00001 0.00006 0.00002 0.00008 1.96145 A14 1.91537 0.00000 -0.00012 -0.00009 -0.00021 1.91516 A15 1.91404 0.00002 -0.00018 0.00004 -0.00014 1.91390 A16 1.87589 -0.00001 -0.00001 -0.00003 -0.00004 1.87585 A17 1.98362 0.00003 0.00012 0.00005 0.00017 1.98379 A18 1.88988 -0.00002 -0.00031 -0.00004 -0.00035 1.88953 A19 1.89059 0.00002 -0.00000 -0.00006 -0.00006 1.89054 A20 1.92719 0.00000 0.00001 0.00009 0.00010 1.92729 A21 1.91230 -0.00003 0.00019 -0.00002 0.00017 1.91247 A22 1.85552 -0.00001 -0.00002 -0.00004 -0.00006 1.85546 A23 1.96369 -0.00009 -0.00004 -0.00039 -0.00044 1.96325 A24 1.84527 0.00001 -0.00016 -0.00045 -0.00061 1.84465 A25 1.85527 0.00004 -0.00043 -0.00051 -0.00094 1.85433 A26 1.97819 0.00010 -0.00033 -0.00021 -0.00054 1.97765 A27 1.93967 -0.00005 0.00099 0.00126 0.00225 1.94192 A28 1.87407 0.00000 -0.00009 0.00022 0.00013 1.87421 A29 1.92245 -0.00000 0.00006 0.00012 0.00018 1.92263 A30 1.91646 0.00001 -0.00019 -0.00016 -0.00035 1.91611 A31 1.93320 -0.00000 0.00005 0.00004 0.00009 1.93329 A32 1.86323 -0.00001 0.00009 0.00000 0.00009 1.86332 A33 1.91796 0.00001 0.00034 0.00043 0.00077 1.91873 A34 1.90923 -0.00000 -0.00036 -0.00044 -0.00080 1.90843 A35 1.94385 -0.00004 0.00032 0.00006 0.00039 1.94424 A36 1.94696 0.00002 0.00045 0.00060 0.00105 1.94801 A37 1.92034 0.00002 -0.00044 -0.00029 -0.00074 1.91961 A38 1.88313 -0.00000 -0.00041 -0.00051 -0.00091 1.88222 A39 1.88748 0.00001 0.00023 0.00007 0.00029 1.88777 A40 1.87979 -0.00001 -0.00017 0.00005 -0.00011 1.87967 A41 2.18539 0.00003 -0.00005 -0.00006 -0.00010 2.18529 A42 2.05636 -0.00001 0.00011 0.00007 0.00018 2.05655 A43 2.04134 -0.00002 -0.00006 -0.00003 -0.00009 2.04125 A44 2.02557 0.00000 -0.00027 -0.00043 -0.00070 2.02487 A45 2.14497 0.00001 0.00037 0.00063 0.00100 2.14597 A46 2.11141 -0.00001 -0.00010 -0.00019 -0.00029 2.11112 A47 2.09977 0.00007 -0.00001 0.00023 0.00022 2.09999 A48 1.92603 -0.00000 -0.00003 0.00006 0.00002 1.92605 A49 2.25723 -0.00006 0.00004 -0.00029 -0.00025 2.25699 A50 2.10646 -0.00006 0.00063 0.00066 0.00129 2.10775 A51 1.94909 -0.00002 0.00008 -0.00002 0.00006 1.94915 A52 2.22749 0.00007 -0.00070 -0.00062 -0.00132 2.22618 A53 2.13448 -0.00011 0.00118 0.00208 0.00326 2.13775 A54 2.13898 0.00009 -0.00116 -0.00204 -0.00320 2.13578 A55 2.00970 0.00002 -0.00002 -0.00005 -0.00007 2.00963 A56 1.96459 -0.00003 0.00035 0.00009 0.00044 1.96503 A57 2.17326 0.00001 -0.00036 -0.00016 -0.00052 2.17273 A58 2.14533 0.00002 0.00000 0.00007 0.00008 2.14541 A59 2.16946 -0.00002 0.00008 0.00020 0.00028 2.16974 A60 2.01610 0.00002 0.00013 0.00021 0.00034 2.01644 A61 2.09749 0.00001 -0.00020 -0.00040 -0.00060 2.09688 D1 -3.12940 0.00000 0.00005 0.00041 0.00047 -3.12893 D2 -0.00496 -0.00000 0.00013 0.00005 0.00018 -0.00478 D3 0.00372 -0.00001 -0.00026 0.00026 0.00000 0.00372 D4 -3.13403 -0.00001 0.00028 0.00040 0.00068 -3.13334 D5 3.13361 0.00002 0.00282 -0.00029 0.00254 3.13615 D6 1.05024 0.00002 0.00283 -0.00021 0.00262 1.05286 D7 -1.06621 0.00003 0.00272 -0.00021 0.00250 -1.06371 D8 0.13772 -0.00002 0.00078 0.00021 0.00099 0.13871 D9 -3.05690 -0.00001 0.00076 0.00042 0.00118 -3.05571 D10 2.51303 -0.00002 0.00148 -0.00366 -0.00218 2.51085 D11 -0.68159 -0.00002 0.00146 -0.00345 -0.00199 -0.68357 D12 1.26737 -0.00010 -0.00290 -0.00528 -0.00817 1.25919 D13 -2.84789 -0.00003 -0.00345 -0.00609 -0.00954 -2.85743 D14 -0.85947 -0.00001 -0.00381 -0.00626 -0.01007 -0.86954 D15 -1.84610 -0.00010 -0.00292 -0.00656 -0.00949 -1.85558 D16 0.32183 -0.00003 -0.00347 -0.00738 -0.01085 0.31098 D17 2.31025 -0.00001 -0.00383 -0.00755 -0.01139 2.29886 D18 0.04088 -0.00004 -0.00073 -0.00211 -0.00285 0.03803 D19 -3.11772 -0.00002 -0.00026 -0.00065 -0.00090 -3.11862 D20 -3.12692 -0.00003 -0.00071 -0.00091 -0.00162 -3.12854 D21 -0.00233 -0.00001 -0.00023 0.00055 0.00032 -0.00201 D22 3.11435 0.00001 0.00035 0.00067 0.00102 3.11537 D23 -0.03102 0.00001 -0.00018 0.00053 0.00035 -0.03067 D24 -0.00156 0.00001 0.00033 -0.00052 -0.00018 -0.00174 D25 3.13625 0.00001 -0.00020 -0.00065 -0.00085 3.13540 D26 0.01778 0.00000 0.00044 0.00025 0.00069 0.01847 D27 -3.13841 0.00001 0.00013 -0.00040 -0.00027 -3.13868 D28 3.13121 0.00001 0.00015 0.00085 0.00100 3.13221 D29 0.04155 0.00000 0.00015 0.00061 0.00076 0.04231 D30 -0.04241 -0.00001 -0.00043 -0.00060 -0.00103 -0.04344 D31 3.11368 -0.00001 -0.00013 0.00005 -0.00008 3.11359 D32 0.00781 0.00001 -0.00016 0.00009 -0.00008 0.00773 D33 -3.11615 0.00001 -0.00046 -0.00027 -0.00073 -3.11688 D34 3.12643 -0.00001 0.00079 -0.00052 0.00027 3.12669 D35 -1.00857 0.00000 0.00065 -0.00039 0.00026 -1.00831 D36 0.99681 -0.00001 0.00047 -0.00049 -0.00002 0.99678 D37 -1.04501 -0.00001 0.00093 -0.00050 0.00042 -1.04459 D38 1.10318 0.00001 0.00079 -0.00037 0.00041 1.10359 D39 3.10855 -0.00000 0.00061 -0.00047 0.00013 3.10869 D40 1.01188 -0.00001 0.00073 -0.00057 0.00016 1.01204 D41 -3.12312 0.00001 0.00060 -0.00044 0.00015 -3.12297 D42 -1.11774 -0.00000 0.00041 -0.00054 -0.00013 -1.11787 D43 1.43023 -0.00000 0.00081 0.00718 0.00799 1.43822 D44 -1.69058 0.00000 0.00072 0.00762 0.00834 -1.68224 D45 -0.69738 0.00000 0.00112 0.00712 0.00825 -0.68914 D46 2.46499 0.00000 0.00104 0.00756 0.00859 2.47359 D47 -2.73541 0.00002 0.00103 0.00713 0.00816 -2.72725 D48 0.42697 0.00002 0.00094 0.00757 0.00851 0.43548 D49 -2.35829 0.00004 0.01081 0.02197 0.03279 -2.32551 D50 0.77542 0.00003 0.01087 0.02150 0.03237 0.80778 D51 1.83235 0.00003 0.01129 0.02301 0.03430 1.86665 D52 -1.31712 0.00002 0.01135 0.02253 0.03388 -1.28324 D53 -0.28009 -0.00001 0.01092 0.02193 0.03285 -0.24724 D54 2.85362 -0.00002 0.01098 0.02145 0.03243 2.88605 D55 2.19403 0.00001 0.00516 0.00709 0.01225 2.20628 D56 -0.96094 0.00002 0.00488 0.00649 0.01137 -0.94957 D57 -2.04204 0.00001 0.00519 0.00708 0.01226 -2.02978 D58 1.08617 0.00001 0.00491 0.00648 0.01138 1.09755 D59 0.06853 0.00001 0.00464 0.00645 0.01109 0.07962 D60 -3.08645 0.00001 0.00436 0.00585 0.01021 -3.07624 D61 -1.06209 -0.00001 -0.01452 -0.01263 -0.02715 -1.08925 D62 2.09945 -0.00003 -0.01509 -0.01436 -0.02945 2.07000 D63 1.04316 -0.00003 -0.01451 -0.01282 -0.02733 1.01583 D64 -2.07848 -0.00005 -0.01508 -0.01455 -0.02963 -2.10811 D65 3.12831 -0.00001 -0.01472 -0.01256 -0.02728 3.10102 D66 0.00667 -0.00003 -0.01529 -0.01429 -0.02958 -0.02291 D67 -0.02160 -0.00001 -0.00058 -0.00170 -0.00228 -0.02389 D68 3.12733 -0.00000 -0.00063 -0.00124 -0.00188 3.12545 D69 3.06442 -0.00001 -0.00061 -0.00148 -0.00209 3.06234 D70 -0.06983 0.00000 -0.00066 -0.00103 -0.00168 -0.07151 D71 0.00496 0.00001 0.00003 -0.00034 -0.00030 0.00466 D72 3.12809 0.00003 0.00056 0.00127 0.00184 3.12993 D73 3.12742 0.00000 0.00011 -0.00073 -0.00062 3.12679 D74 -0.03264 0.00002 0.00064 0.00088 0.00152 -0.03112 D75 -3.08917 0.00000 0.00062 0.00112 0.00174 -3.08743 D76 0.03401 0.00000 0.00093 0.00150 0.00243 0.03644 D77 0.04506 -0.00001 0.00068 0.00069 0.00137 0.04642 D78 -3.11494 -0.00001 0.00099 0.00106 0.00206 -3.11289 Item Value Threshold Converged? Maximum Force 0.000158 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.111809 0.010000 NO RMS Displacement 0.026136 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.758442 0.000000 3 N 6.705948 8.729752 0.000000 4 N 2.520863 5.886105 4.209468 0.000000 5 N 6.974377 8.638475 2.305222 4.767685 0.000000 6 N 5.858451 7.832076 4.127717 4.267777 2.384928 7 C 3.566225 1.409321 7.635686 4.607093 7.481677 8 C 2.822288 2.346418 7.007350 3.759125 7.304758 9 C 3.959780 7.179518 2.976858 1.494732 3.789577 10 C 8.125996 9.274260 4.733187 6.387973 2.430763 11 C 4.045321 4.979323 3.903629 2.520996 4.608010 12 C 6.835756 8.442067 3.532565 4.946669 1.336190 13 C 6.079823 8.184550 1.376545 3.695891 1.341390 14 C 1.750648 3.713674 5.936364 2.295025 6.301329 15 C 2.571887 4.692083 4.570595 1.402357 5.100968 16 C 4.793146 7.430746 2.453253 2.496780 2.399264 17 C 1.692803 6.013681 5.393221 1.327654 5.776725 18 C 4.749009 7.300464 3.667877 3.006841 2.702398 19 H 5.406517 0.969658 9.272256 6.547054 8.964412 20 H 7.682328 9.437426 1.014712 5.202489 2.378796 21 H 6.667687 9.106648 1.011276 4.153447 3.158329 22 H 3.256905 2.092202 8.080452 4.727744 7.776736 23 H 3.974023 2.093568 7.000226 4.460008 6.643864 24 H 2.931405 2.551667 7.885409 4.383290 8.299605 25 H 3.709925 2.546741 6.800049 4.107707 7.274296 26 H 4.181397 7.958600 3.593350 2.078096 4.420503 27 H 4.526545 7.395268 2.566094 2.083398 4.009410 28 H 8.073878 8.763668 5.441906 6.593546 3.186379 29 H 8.599356 10.065224 5.373110 6.923810 3.125098 30 H 8.866906 9.813433 4.666166 6.971183 2.517721 31 H 4.620551 5.425231 3.338139 2.860692 3.655334 32 H 4.621535 5.856289 3.521316 2.837235 4.766051 33 H 4.401393 4.248578 4.816759 3.415362 5.417567 34 H 2.471699 7.017855 5.678730 2.119856 6.031278 35 H 4.046933 6.992235 4.593415 2.808929 3.793151 6 7 8 9 10 6 N 0.000000 7 C 6.544366 0.000000 8 C 6.649547 1.539569 0.000000 9 C 3.786879 5.910734 5.118648 0.000000 10 C 2.431053 8.159520 8.419246 5.712164 0.000000 11 C 4.888173 4.028689 3.234102 2.998460 6.303638 12 C 1.349993 7.242620 7.298669 4.212642 1.500405 13 C 2.753382 6.993067 6.568737 2.563619 3.665675 14 C 5.600494 2.544261 1.499824 3.719717 7.578861 15 C 4.756558 3.516462 2.595263 2.554948 6.640076 16 C 2.409853 6.138914 5.682602 1.508351 4.205688 17 C 4.830170 4.710814 3.919935 2.468921 7.149568 18 C 1.329161 5.952012 5.806851 2.545279 3.637039 19 H 8.036294 1.954847 3.212501 7.806087 9.355012 20 H 4.578506 8.395036 7.837213 3.982808 4.658285 21 H 4.727467 7.995128 7.205327 2.806988 5.570033 22 H 6.520662 1.102669 2.175403 6.086641 8.292145 23 H 5.762670 1.101889 2.173896 5.587029 7.195874 24 H 7.582702 2.151089 1.095419 5.807043 9.448619 25 H 6.961358 2.151048 1.094346 5.299250 8.525984 26 H 4.249735 6.661187 5.826275 1.094977 6.260995 27 H 4.555636 6.239710 5.286693 1.092206 6.191210 28 H 2.695095 7.717850 8.167033 6.150055 1.095049 29 H 2.747291 8.898315 9.169316 6.191964 1.096107 30 H 3.344035 8.766710 8.969337 6.186907 1.090666 31 H 4.059738 4.420973 3.958248 2.991221 5.261384 32 H 5.438490 4.990586 3.998487 2.966527 6.754766 33 H 5.664892 3.540617 2.813420 4.072668 6.926871 34 H 4.981402 5.703201 4.967904 2.730068 7.355863 35 H 2.051543 5.597212 5.489184 2.771643 4.481436 11 12 13 14 15 11 C 0.000000 12 C 5.058949 0.000000 13 C 3.751255 2.299764 0.000000 14 C 2.573531 6.322805 5.443980 0.000000 15 C 1.497025 5.304181 4.156127 1.371132 0.000000 16 C 3.335287 2.705516 1.415509 4.410282 3.229344 17 C 3.688243 5.751402 4.776075 2.457037 2.294435 18 C 4.057233 2.270232 2.373062 4.592915 3.699226 19 H 5.655602 8.653896 8.638731 4.466044 5.399759 20 H 4.671885 3.711576 2.002226 6.844692 5.483691 21 H 4.193452 4.304633 2.063295 6.045305 4.691487 22 H 4.700512 7.389020 7.307442 2.802011 3.898161 23 H 3.619852 6.366871 6.295355 2.786346 3.363944 24 H 4.150012 8.297024 7.493946 2.143862 3.384683 25 H 2.899003 7.424487 6.535634 2.132358 2.772466 26 H 4.027326 4.778171 3.230676 4.356078 3.381389 27 H 2.774009 4.719091 2.684296 4.011573 2.744337 28 H 6.367373 2.140745 4.324824 7.476537 6.682732 29 H 7.155044 2.136831 4.278826 8.246554 7.340621 30 H 6.604184 2.145079 3.857212 8.175735 7.148487 31 H 1.094245 4.082403 2.999057 3.277694 2.152604 32 H 1.095757 5.462551 3.750040 3.292461 2.156426 33 H 1.090774 5.810516 4.702342 2.706296 2.132385 34 H 4.624603 5.963111 5.037238 3.527093 3.315934 35 H 4.347830 3.246914 3.380905 4.235088 3.615233 16 17 18 19 20 16 C 0.000000 17 C 3.433321 0.000000 18 C 1.395943 3.567999 0.000000 19 H 7.911669 6.650503 7.642652 0.000000 20 H 3.309429 6.392110 4.372628 9.938953 0.000000 21 H 2.738132 5.256815 4.063973 9.719851 1.691141 22 H 6.307708 4.548422 5.929774 2.356115 8.881978 23 H 5.567675 4.782027 5.324438 2.361792 7.688901 24 H 6.536700 4.296810 6.671201 3.451152 8.749100 25 H 5.847039 4.549877 6.157957 3.450072 7.561975 26 H 2.186611 2.516695 2.993295 8.595101 4.560427 27 H 2.159390 3.194287 3.432279 8.089102 3.563300 28 H 4.685187 7.302058 3.944449 8.743872 5.434666 29 H 4.701874 7.551743 3.992095 10.127786 5.303873 30 H 4.705649 7.858276 4.412717 9.912546 4.363452 31 H 2.805938 4.080820 3.439942 5.960275 4.013254 32 H 3.530800 4.061335 4.546207 6.593411 4.277934 33 H 4.362140 4.426155 4.951350 4.938744 5.484736 34 H 3.668297 1.081687 3.720957 7.620302 6.668175 35 H 2.161103 2.961530 1.091530 7.325658 5.375263 21 22 23 24 25 21 H 0.000000 22 H 8.407884 0.000000 23 H 7.473864 1.777606 0.000000 24 H 7.988644 2.504451 3.065241 0.000000 25 H 7.022861 3.066043 2.508804 1.752383 0.000000 26 H 3.193352 6.709828 6.433167 6.387181 6.110562 27 H 2.224611 6.576963 5.932070 5.958577 5.258446 28 H 6.317331 7.828020 6.712901 9.204962 8.299771 29 H 6.106676 8.922817 7.975258 10.162589 9.363312 30 H 5.555761 9.009178 7.771877 10.024535 8.954101 31 H 3.862293 5.035747 3.761713 4.967711 3.699827 32 H 3.633328 5.675194 4.670244 4.771734 3.545155 33 H 5.160907 4.404952 3.167838 3.740822 2.186195 34 H 5.433789 5.428273 5.768528 5.268936 5.624009 35 H 4.857976 5.394253 5.110229 6.249781 6.020639 26 27 28 29 30 26 H 0.000000 27 H 1.762533 0.000000 28 H 6.777640 6.675612 0.000000 29 H 6.579211 6.763142 1.758647 0.000000 30 H 6.782090 6.499565 1.789727 1.784101 0.000000 31 H 4.084259 2.905436 5.324995 6.154285 5.531366 32 H 3.919394 2.353785 6.964712 7.592363 6.942401 33 H 5.081395 3.827926 6.856750 7.841171 7.189276 34 H 2.331645 3.550055 7.599327 7.614028 8.104207 35 H 3.018078 3.809154 4.644877 4.720358 5.356106 31 32 33 34 35 31 H 0.000000 32 H 1.769985 0.000000 33 H 1.769523 1.765542 0.000000 34 H 4.920239 4.890828 5.440495 0.000000 35 H 3.937437 4.929600 5.189263 3.021500 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.743106 -1.301443 -1.280957 2 8 0 4.685535 2.623890 0.579554 3 7 0 -3.091387 -1.072333 2.016911 4 7 0 0.526679 -1.486577 -0.094396 5 7 0 -3.711928 0.597759 0.554117 6 7 0 -2.660049 0.945937 -1.557802 7 6 0 3.628892 1.918942 -0.030972 8 6 0 3.591711 0.550115 0.672734 9 6 0 -0.880070 -1.895734 0.202036 10 6 0 -4.472122 2.413999 -0.871361 11 6 0 0.652752 0.027583 1.917282 12 6 0 -3.560589 1.253477 -0.600238 13 6 0 -2.900614 -0.439502 0.809433 14 6 0 2.505286 -0.354704 0.172278 15 6 0 1.251484 -0.571769 0.683029 16 6 0 -1.874155 -0.801085 -0.095723 17 6 0 1.184662 -1.949389 -1.150582 18 6 0 -1.841957 -0.064401 -1.281015 19 1 0 4.761078 3.499769 0.170450 20 1 0 -3.916965 -0.744429 2.507360 21 1 0 -2.972250 -2.075428 2.064741 22 1 0 3.792033 1.777311 -1.112270 23 1 0 2.658735 2.426304 0.093686 24 1 0 4.571193 0.074944 0.551199 25 1 0 3.462985 0.718663 1.746333 26 1 0 -1.052164 -2.807319 -0.379660 27 1 0 -0.901367 -2.173620 1.258085 28 1 0 -3.885375 3.305477 -1.116569 29 1 0 -5.098418 2.197772 -1.744545 30 1 0 -5.110183 2.614156 -0.009752 31 1 0 -0.235031 0.622427 1.681966 32 1 0 0.358956 -0.743193 2.638580 33 1 0 1.378872 0.678963 2.405384 34 1 0 0.759332 -2.665450 -1.840798 35 1 0 -1.100293 -0.293086 -2.048526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5937125 0.2004229 0.1836377 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1439.8014357050 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70565871 A.U. after 12 cycles Convg = 0.4050D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000311106 RMS 0.000052454 Step number 34 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.71D+00 RLast= 1.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00072 0.00108 0.00260 0.00648 Eigenvalues --- 0.01075 0.01189 0.01352 0.01476 0.01493 Eigenvalues --- 0.01651 0.01819 0.01915 0.02040 0.02146 Eigenvalues --- 0.02242 0.02375 0.02553 0.02723 0.03177 Eigenvalues --- 0.03513 0.04109 0.04719 0.05472 0.05741 Eigenvalues --- 0.05937 0.06094 0.06787 0.07273 0.07508 Eigenvalues --- 0.07593 0.07739 0.09625 0.10306 0.11162 Eigenvalues --- 0.13133 0.13521 0.13670 0.15693 0.15876 Eigenvalues --- 0.15993 0.16002 0.16012 0.16085 0.16108 Eigenvalues --- 0.16124 0.16337 0.16378 0.16930 0.19506 Eigenvalues --- 0.22116 0.22629 0.22930 0.23406 0.23936 Eigenvalues --- 0.24351 0.24932 0.25052 0.25348 0.25637 Eigenvalues --- 0.26426 0.27249 0.28625 0.30686 0.32260 Eigenvalues --- 0.33765 0.33932 0.34284 0.34351 0.34466 Eigenvalues --- 0.34507 0.34532 0.34615 0.34678 0.34696 Eigenvalues --- 0.34706 0.34753 0.34899 0.35134 0.35247 Eigenvalues --- 0.36011 0.37877 0.39510 0.41046 0.42191 Eigenvalues --- 0.43465 0.44093 0.44645 0.47669 0.50612 Eigenvalues --- 0.51328 0.51908 0.52653 0.53247 0.55448 Eigenvalues --- 0.61198 0.62104 0.66988 0.881481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.35114 2.29963 -0.79038 -2.14989 1.28951 Cosine: 0.897 > 0.500 Length: 0.634 GDIIS step was calculated using 5 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00849306 RMS(Int)= 0.00004216 Iteration 2 RMS(Cart)= 0.00004701 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30824 -0.00031 0.00024 -0.00009 0.00015 3.30839 R2 3.19893 -0.00005 0.00004 0.00004 0.00008 3.19902 R3 2.66323 0.00014 -0.00019 -0.00005 -0.00024 2.66299 R4 1.83239 -0.00000 0.00001 -0.00002 -0.00002 1.83237 R5 2.60129 -0.00012 -0.00042 0.00041 -0.00001 2.60129 R6 1.91753 -0.00001 -0.00010 0.00003 -0.00007 1.91746 R7 1.91104 -0.00005 -0.00010 0.00004 -0.00006 1.91098 R8 2.82463 -0.00006 -0.00071 0.00120 0.00049 2.82513 R9 2.65007 -0.00028 0.00002 0.00010 0.00012 2.65020 R10 2.50890 0.00011 -0.00009 -0.00010 -0.00019 2.50871 R11 2.52503 -0.00001 -0.00005 -0.00016 -0.00021 2.52483 R12 2.53486 -0.00004 -0.00007 0.00028 0.00022 2.53508 R13 2.55112 -0.00001 -0.00004 0.00030 0.00026 2.55138 R14 2.51175 0.00005 0.00009 -0.00029 -0.00021 2.51154 R15 2.90936 -0.00006 0.00009 -0.00005 0.00004 2.90941 R16 2.08374 -0.00001 0.00006 -0.00001 0.00005 2.08379 R17 2.08227 -0.00000 -0.00000 0.00005 0.00005 2.08231 R18 2.83426 0.00005 -0.00010 -0.00004 -0.00014 2.83411 R19 2.07004 0.00002 0.00002 0.00003 0.00005 2.07009 R20 2.06801 -0.00008 0.00007 0.00001 0.00008 2.06810 R21 2.85037 -0.00001 -0.00011 -0.00034 -0.00045 2.84992 R22 2.06921 0.00001 0.00018 -0.00021 -0.00003 2.06918 R23 2.06397 0.00002 0.00030 -0.00032 -0.00001 2.06396 R24 2.83535 0.00002 -0.00000 -0.00005 -0.00005 2.83530 R25 2.06934 0.00001 0.00002 -0.00010 -0.00009 2.06925 R26 2.07134 0.00001 -0.00003 0.00011 0.00008 2.07142 R27 2.06106 0.00000 0.00002 0.00000 0.00002 2.06108 R28 2.82897 0.00002 -0.00011 -0.00002 -0.00013 2.82884 R29 2.06782 0.00003 0.00010 0.00000 0.00010 2.06793 R30 2.07068 0.00000 0.00002 -0.00018 -0.00016 2.07052 R31 2.06127 -0.00003 0.00003 -0.00001 0.00003 2.06129 R32 2.67492 0.00005 0.00003 -0.00015 -0.00012 2.67480 R33 2.59106 0.00019 0.00007 0.00008 0.00015 2.59121 R34 2.63795 -0.00006 -0.00007 0.00031 0.00024 2.63819 R35 2.04409 0.00002 -0.00002 -0.00002 -0.00004 2.04405 R36 2.06269 0.00007 -0.00012 0.00008 -0.00004 2.06266 A1 1.58880 0.00006 -0.00007 -0.00004 -0.00012 1.58868 A2 1.90442 -0.00002 0.00015 -0.00002 0.00013 1.90455 A3 1.96944 -0.00005 0.00121 -0.00123 -0.00001 1.96943 A4 2.07278 0.00005 0.00103 -0.00120 -0.00016 2.07262 A5 1.97526 -0.00001 0.00124 -0.00125 -0.00001 1.97525 A6 2.15922 0.00000 -0.00024 0.00020 -0.00004 2.15918 A7 2.12795 -0.00005 0.00024 -0.00012 0.00013 2.12808 A8 1.99574 0.00005 -0.00001 -0.00005 -0.00006 1.99568 A9 2.06622 -0.00003 -0.00017 0.00024 0.00007 2.06629 A10 2.02198 -0.00002 0.00016 -0.00019 -0.00003 2.02196 A11 1.83882 -0.00004 0.00006 -0.00001 0.00004 1.83887 A12 1.95857 0.00001 0.00011 -0.00005 0.00006 1.95863 A13 1.96145 -0.00000 0.00000 0.00010 0.00010 1.96155 A14 1.91516 0.00001 -0.00007 -0.00012 -0.00019 1.91497 A15 1.91390 0.00004 -0.00006 0.00016 0.00009 1.91399 A16 1.87585 -0.00001 -0.00004 -0.00007 -0.00011 1.87574 A17 1.98379 0.00001 0.00012 0.00023 0.00035 1.98414 A18 1.88953 0.00001 -0.00040 -0.00003 -0.00043 1.88910 A19 1.89054 0.00001 0.00033 -0.00017 0.00017 1.89070 A20 1.92729 0.00000 -0.00001 0.00005 0.00005 1.92734 A21 1.91247 -0.00002 0.00009 -0.00007 0.00001 1.91248 A22 1.85546 -0.00001 -0.00014 -0.00004 -0.00018 1.85528 A23 1.96325 -0.00004 0.00045 -0.00051 -0.00005 1.96320 A24 1.84465 -0.00000 0.00034 -0.00063 -0.00028 1.84437 A25 1.85433 0.00004 0.00018 -0.00054 -0.00035 1.85398 A26 1.97765 0.00007 0.00030 -0.00009 0.00021 1.97787 A27 1.94192 -0.00007 -0.00101 0.00141 0.00039 1.94232 A28 1.87421 0.00001 -0.00024 0.00026 0.00001 1.87422 A29 1.92263 0.00001 -0.00010 0.00013 0.00003 1.92267 A30 1.91611 0.00001 0.00007 -0.00014 -0.00007 1.91604 A31 1.93329 -0.00001 0.00001 0.00003 0.00004 1.93334 A32 1.86332 -0.00001 0.00003 -0.00001 0.00002 1.86334 A33 1.91873 0.00000 -0.00014 0.00051 0.00037 1.91910 A34 1.90843 -0.00000 0.00013 -0.00053 -0.00040 1.90803 A35 1.94424 -0.00007 0.00007 -0.00004 0.00003 1.94427 A36 1.94801 0.00002 -0.00009 0.00082 0.00073 1.94874 A37 1.91961 0.00005 -0.00007 -0.00030 -0.00037 1.91923 A38 1.88222 0.00001 0.00006 -0.00058 -0.00052 1.88170 A39 1.88777 -0.00001 0.00017 0.00010 0.00027 1.88804 A40 1.87967 0.00000 -0.00013 -0.00001 -0.00015 1.87953 A41 2.18529 0.00004 0.00005 -0.00007 -0.00002 2.18527 A42 2.05655 -0.00003 0.00002 0.00010 0.00012 2.05667 A43 2.04125 -0.00001 -0.00007 -0.00004 -0.00011 2.04114 A44 2.02487 0.00001 0.00031 -0.00057 -0.00027 2.02460 A45 2.14597 -0.00002 -0.00045 0.00085 0.00040 2.14637 A46 2.11112 0.00001 0.00013 -0.00024 -0.00011 2.11101 A47 2.09999 0.00001 0.00024 0.00029 0.00053 2.10052 A48 1.92605 0.00001 -0.00004 0.00006 0.00002 1.92607 A49 2.25699 -0.00002 -0.00020 -0.00034 -0.00054 2.25644 A50 2.10775 -0.00014 0.00009 0.00077 0.00087 2.10862 A51 1.94915 -0.00003 0.00002 -0.00005 -0.00003 1.94912 A52 2.22618 0.00017 -0.00012 -0.00069 -0.00081 2.22536 A53 2.13775 -0.00014 -0.00178 0.00237 0.00059 2.13834 A54 2.13578 0.00012 0.00169 -0.00231 -0.00062 2.13516 A55 2.00963 0.00002 0.00009 -0.00006 0.00003 2.00966 A56 1.96503 -0.00008 0.00010 0.00009 0.00019 1.96522 A57 2.17273 0.00005 -0.00011 -0.00019 -0.00030 2.17243 A58 2.14541 0.00003 0.00001 0.00010 0.00011 2.14552 A59 2.16974 -0.00001 -0.00025 0.00025 -0.00000 2.16973 A60 2.01644 0.00000 -0.00006 0.00028 0.00022 2.01667 A61 2.09688 0.00001 0.00031 -0.00052 -0.00021 2.09667 D1 -3.12893 -0.00000 -0.00024 0.00024 -0.00000 -3.12893 D2 -0.00478 -0.00001 -0.00001 0.00020 0.00019 -0.00459 D3 0.00372 0.00000 -0.00042 0.00046 0.00004 0.00376 D4 -3.13334 -0.00000 -0.00026 0.00028 0.00002 -3.13333 D5 3.13615 0.00001 0.00410 0.00128 0.00538 3.14153 D6 1.05286 0.00001 0.00409 0.00145 0.00555 1.05841 D7 -1.06371 0.00003 0.00406 0.00151 0.00557 -1.05813 D8 0.13871 -0.00001 -0.00015 0.00025 0.00010 0.13882 D9 -3.05571 -0.00002 -0.00034 0.00092 0.00058 -3.05513 D10 2.51085 -0.00002 0.00459 -0.00471 -0.00012 2.51073 D11 -0.68357 -0.00003 0.00439 -0.00403 0.00036 -0.68322 D12 1.25919 -0.00009 0.00097 -0.00685 -0.00588 1.25331 D13 -2.85743 -0.00003 0.00187 -0.00771 -0.00584 -2.86327 D14 -0.86954 -0.00001 0.00182 -0.00793 -0.00611 -0.87565 D15 -1.85558 -0.00011 0.00132 -0.00864 -0.00732 -1.86290 D16 0.31098 -0.00005 0.00222 -0.00950 -0.00728 0.30370 D17 2.29886 -0.00002 0.00218 -0.00972 -0.00754 2.29133 D18 0.03803 -0.00006 0.00021 -0.00284 -0.00263 0.03540 D19 -3.11862 -0.00004 -0.00043 -0.00050 -0.00093 -3.11956 D20 -3.12854 -0.00005 -0.00012 -0.00117 -0.00129 -3.12983 D21 -0.00201 -0.00002 -0.00076 0.00116 0.00040 -0.00161 D22 3.11537 0.00002 0.00042 0.00063 0.00105 3.11642 D23 -0.03067 0.00003 0.00027 0.00081 0.00107 -0.02960 D24 -0.00174 0.00001 0.00075 -0.00101 -0.00026 -0.00200 D25 3.13540 0.00001 0.00059 -0.00083 -0.00024 3.13516 D26 0.01847 0.00000 0.00030 0.00013 0.00043 0.01890 D27 -3.13868 0.00001 0.00080 -0.00074 0.00006 -3.13862 D28 3.13221 -0.00001 -0.00067 0.00152 0.00085 3.13306 D29 0.04231 0.00000 -0.00046 0.00083 0.00037 0.04268 D30 -0.04344 -0.00001 -0.00001 -0.00064 -0.00065 -0.04409 D31 3.11359 -0.00001 -0.00051 0.00022 -0.00029 3.11331 D32 0.00773 0.00001 -0.00013 0.00021 0.00008 0.00781 D33 -3.11688 0.00001 0.00006 -0.00036 -0.00030 -3.11718 D34 3.12669 -0.00001 0.00128 -0.00037 0.00092 3.12761 D35 -1.00831 0.00000 0.00106 -0.00016 0.00089 -1.00742 D36 0.99678 0.00000 0.00085 -0.00031 0.00055 0.99733 D37 -1.04459 -0.00001 0.00141 -0.00049 0.00091 -1.04367 D38 1.10359 -0.00000 0.00118 -0.00029 0.00089 1.10448 D39 3.10869 -0.00000 0.00098 -0.00043 0.00054 3.10923 D40 1.01204 -0.00000 0.00128 -0.00056 0.00072 1.01276 D41 -3.12297 0.00001 0.00106 -0.00035 0.00070 -3.12226 D42 -1.11787 0.00001 0.00085 -0.00050 0.00035 -1.11751 D43 1.43822 0.00000 0.00015 0.00443 0.00459 1.44281 D44 -1.68224 0.00002 -0.00013 0.00448 0.00435 -1.67789 D45 -0.68914 -0.00001 0.00060 0.00427 0.00486 -0.68427 D46 2.47359 0.00000 0.00031 0.00431 0.00463 2.47821 D47 -2.72725 0.00001 0.00072 0.00432 0.00505 -2.72220 D48 0.43548 0.00002 0.00044 0.00437 0.00481 0.44028 D49 -2.32551 0.00004 -0.01700 0.02401 0.00701 -2.31850 D50 0.80778 0.00004 -0.01650 0.02321 0.00671 0.81449 D51 1.86665 0.00002 -0.01801 0.02527 0.00726 1.87391 D52 -1.28324 0.00002 -0.01751 0.02447 0.00696 -1.27628 D53 -0.24724 0.00001 -0.01715 0.02395 0.00680 -0.24044 D54 2.88605 0.00001 -0.01666 0.02316 0.00650 2.89255 D55 2.20628 0.00001 -0.00331 0.00837 0.00506 2.21135 D56 -0.94957 0.00002 -0.00284 0.00757 0.00473 -0.94484 D57 -2.02978 0.00000 -0.00329 0.00835 0.00507 -2.02471 D58 1.09755 0.00001 -0.00282 0.00755 0.00473 1.10228 D59 0.07962 0.00000 -0.00307 0.00762 0.00455 0.08417 D60 -3.07624 0.00001 -0.00261 0.00682 0.00422 -3.07202 D61 -1.08925 -0.00001 -0.00125 -0.01534 -0.01659 -1.10584 D62 2.07000 -0.00003 -0.00050 -0.01809 -0.01859 2.05141 D63 1.01583 -0.00003 -0.00118 -0.01555 -0.01674 0.99909 D64 -2.10811 -0.00006 -0.00044 -0.01830 -0.01874 -2.12685 D65 3.10102 0.00002 -0.00146 -0.01524 -0.01670 3.08433 D66 -0.02291 -0.00001 -0.00071 -0.01798 -0.01870 -0.04161 D67 -0.02389 0.00000 0.00099 -0.00261 -0.00162 -0.02551 D68 3.12545 0.00001 0.00052 -0.00186 -0.00134 3.12411 D69 3.06234 -0.00001 0.00079 -0.00192 -0.00112 3.06121 D70 -0.07151 -0.00000 0.00032 -0.00116 -0.00084 -0.07235 D71 0.00466 0.00002 0.00042 -0.00077 -0.00036 0.00430 D72 3.12993 0.00004 -0.00027 0.00177 0.00150 3.13142 D73 3.12679 0.00001 0.00068 -0.00081 -0.00013 3.12666 D74 -0.03112 0.00003 -0.00001 0.00173 0.00172 -0.02940 D75 -3.08743 0.00000 -0.00048 0.00138 0.00090 -3.08653 D76 0.03644 -0.00000 -0.00069 0.00199 0.00130 0.03774 D77 0.04642 -0.00000 -0.00002 0.00065 0.00062 0.04705 D78 -3.11289 -0.00001 -0.00023 0.00126 0.00103 -3.11186 Item Value Threshold Converged? Maximum Force 0.000311 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.039719 0.010000 NO RMS Displacement 0.008493 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.760554 0.000000 3 N 6.703266 8.717792 0.000000 4 N 2.520978 5.885662 4.207027 0.000000 5 N 6.974275 8.625526 2.305124 4.765503 0.000000 6 N 5.864503 7.829085 4.127782 4.268496 2.384944 7 C 3.569787 1.409195 7.624588 4.606506 7.469715 8 C 2.822718 2.346377 6.997572 3.759011 7.294858 9 C 3.960177 7.178876 2.977883 1.494993 3.789600 10 C 8.128377 9.261473 4.733055 6.386523 2.430737 11 C 4.045226 4.974786 3.892401 2.521612 4.592748 12 C 6.838368 8.432186 3.532442 4.945584 1.336080 13 C 6.079284 8.174535 1.376542 3.693833 1.341504 14 C 1.750726 3.713710 5.929439 2.295122 6.294822 15 C 2.572027 4.690883 4.563202 1.402423 5.092914 16 C 4.795529 7.427292 2.453459 2.496757 2.399231 17 C 1.692846 6.014505 5.393135 1.327552 5.778946 18 C 4.755761 7.300967 3.668100 3.008750 2.702388 19 H 5.411056 0.969650 9.257439 6.545988 8.948179 20 H 7.679173 9.422532 1.014676 5.199753 2.378538 21 H 6.666246 9.097772 1.011245 4.152325 3.158156 22 H 3.261349 2.092154 8.070338 4.726506 7.765566 23 H 3.978928 2.093544 6.988200 4.459465 6.630740 24 H 2.930451 2.550880 7.877065 4.383876 8.290937 25 H 3.709412 2.547161 6.788771 4.107698 7.263317 26 H 4.180862 7.957842 3.598744 2.078093 4.422696 27 H 4.525248 7.396302 2.566458 2.083353 4.009813 28 H 8.074276 8.751111 5.443792 6.591278 3.187867 29 H 8.607204 10.058620 5.370663 6.924916 3.123271 30 H 8.866023 9.793325 4.666302 6.968074 2.518005 31 H 4.618199 5.405044 3.346773 2.867845 3.648698 32 H 4.624745 5.861361 3.488302 2.832519 4.731032 33 H 4.400445 4.248239 4.805801 3.415274 5.409550 34 H 2.471539 7.018941 5.681985 2.119809 6.037760 35 H 4.058359 6.999918 4.593538 2.813283 3.793132 6 7 8 9 10 6 N 0.000000 7 C 6.541637 0.000000 8 C 6.648122 1.539591 0.000000 9 C 3.786326 5.909754 5.118671 0.000000 10 C 2.431062 8.148065 8.410332 5.711816 0.000000 11 C 4.879154 4.022716 3.232473 2.999636 6.288178 12 C 1.350133 7.233514 7.291612 4.212346 1.500377 13 C 2.753470 6.983595 6.560727 2.563770 3.665765 14 C 5.600797 2.544506 1.499748 3.720067 7.573653 15 C 4.754039 3.514634 2.594930 2.555212 6.632903 16 C 2.409868 6.135463 5.680249 1.508115 4.205641 17 C 4.836095 4.712268 3.919958 2.469152 7.153552 18 C 1.329051 5.952538 5.808317 2.544745 3.636940 19 H 8.031185 1.954817 3.212516 7.804068 9.338559 20 H 4.578293 8.381507 7.825365 3.983748 4.657900 21 H 4.727232 7.986963 7.198316 2.808493 5.569750 22 H 6.517492 1.102695 2.175304 6.084890 8.281155 23 H 5.759577 1.101913 2.174001 5.585724 7.183422 24 H 7.581850 2.150808 1.095446 5.808017 9.440482 25 H 6.959865 2.151225 1.094390 5.299487 8.516359 26 H 4.247472 6.659927 5.826569 1.094960 6.261115 27 H 4.556134 6.240209 5.287768 1.092199 6.191786 28 H 2.693294 7.706089 8.158236 6.149355 1.095002 29 H 2.749115 8.893061 9.165569 6.191873 1.096147 30 H 3.344018 8.748828 8.954779 6.186682 1.090679 31 H 4.051299 4.400093 3.946301 3.006320 5.246458 32 H 5.413651 4.992062 4.006970 2.954925 6.722018 33 H 5.667054 3.540363 2.811448 4.073355 6.922186 34 H 4.990238 5.705040 4.967904 2.730366 7.364378 35 H 2.051574 5.604933 5.497044 2.770690 4.481473 11 12 13 14 15 11 C 0.000000 12 C 5.045216 0.000000 13 C 3.739010 2.299814 0.000000 14 C 2.573021 6.318722 5.438485 0.000000 15 C 1.496955 5.297955 4.149186 1.371209 0.000000 16 C 3.329066 2.705502 1.415445 4.409235 3.226567 17 C 3.688477 5.755412 4.777566 2.456984 2.294361 18 C 4.052204 2.270238 2.373138 4.595463 3.699122 19 H 5.647412 8.640960 8.626042 4.466201 5.397151 20 H 4.658659 3.711189 2.002187 6.836491 5.475233 21 H 4.186489 4.304346 2.063170 6.040603 4.686491 22 H 4.693838 7.380202 7.298546 2.801790 3.895587 23 H 3.611315 6.356821 6.284965 2.787091 3.361587 24 H 4.150670 8.290895 7.487243 2.143851 3.385457 25 H 2.898926 7.416846 6.526679 2.132333 2.772729 26 H 4.029752 4.778278 3.233514 4.356401 3.382038 27 H 2.780350 4.719584 2.684353 4.012432 2.746336 28 H 6.353875 2.140709 4.326018 7.470937 6.675929 29 H 7.141704 2.136787 4.277571 8.245897 7.336562 30 H 6.584677 2.145096 3.857544 8.166313 7.137933 31 H 1.094299 4.071604 3.001124 3.271800 2.152604 32 H 1.095674 5.431065 3.717115 3.297863 2.156817 33 H 1.090789 5.806855 4.695045 2.705272 2.132066 34 H 4.625066 5.971158 5.042243 3.526989 3.315894 35 H 4.347891 3.247025 3.380856 4.243159 3.619844 16 17 18 19 20 16 C 0.000000 17 C 3.436508 0.000000 18 C 1.396072 3.574374 0.000000 19 H 7.906324 6.652385 7.641550 0.000000 20 H 3.309478 6.392044 4.372592 9.920694 0.000000 21 H 2.738243 5.257501 4.063940 9.708463 1.691081 22 H 6.303981 4.549894 5.929583 2.358081 8.869795 23 H 5.563726 4.784423 5.324771 2.359950 7.674267 24 H 6.535328 4.296645 6.673208 3.451715 8.738712 25 H 5.844472 4.549378 6.159461 3.449225 7.548233 26 H 2.186536 2.515693 2.990173 8.593168 4.566004 27 H 2.159457 3.192138 3.432717 8.088553 3.563703 28 H 4.685033 7.303829 3.943075 8.727358 5.436921 29 H 4.701913 7.559761 3.993280 10.118270 5.300289 30 H 4.705645 7.860550 4.412614 9.887985 4.363593 31 H 2.811538 4.084934 3.438547 5.934549 4.018305 32 H 3.507149 4.059134 4.526014 6.593443 4.243493 33 H 4.361372 4.425500 4.955466 4.936435 5.471679 34 H 3.673625 1.081667 3.729108 7.622898 6.671985 35 H 2.161072 2.970584 1.091510 7.332590 5.375137 21 22 23 24 25 21 H 0.000000 22 H 8.400658 0.000000 23 H 7.464672 1.777576 0.000000 24 H 7.983252 2.504312 3.065115 0.000000 25 H 7.014263 3.066120 2.508942 1.752321 0.000000 26 H 3.200270 6.707480 6.431372 6.388719 6.111357 27 H 2.223779 6.576521 5.932511 5.960290 5.259957 28 H 6.318617 7.815356 6.700843 9.196234 8.291635 29 H 6.103991 8.918692 7.968858 10.159909 9.358072 30 H 5.556227 8.992476 7.752612 10.010959 8.938214 31 H 3.876259 5.014376 3.736688 4.958664 3.690275 32 H 3.606594 5.675054 4.665892 4.784994 3.556397 33 H 5.151328 4.404545 3.168975 3.738285 2.183429 34 H 5.437258 5.430315 5.771518 5.268568 5.623368 35 H 4.857730 5.400932 5.118141 6.257747 6.028515 26 27 28 29 30 26 H 0.000000 27 H 1.762524 0.000000 28 H 6.775860 6.677470 0.000000 29 H 6.579350 6.762611 1.758654 0.000000 30 H 6.783973 6.500049 1.789928 1.783894 0.000000 31 H 4.098953 2.930330 5.308769 6.141731 5.514089 32 H 3.912404 2.346575 6.936206 7.560465 6.905337 33 H 5.082162 3.829826 6.855957 7.838782 7.178595 34 H 2.329927 3.546837 7.604615 7.626670 8.112020 35 H 3.011944 3.809362 4.643093 4.722331 5.356049 31 32 33 34 35 31 H 0.000000 32 H 1.769626 0.000000 33 H 1.769750 1.765392 0.000000 34 H 4.926623 4.887097 5.439942 0.000000 35 H 3.938221 4.917034 5.198520 3.030243 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.747613 -1.310954 -1.270879 2 8 0 4.676555 2.633061 0.569449 3 7 0 -3.084538 -1.061401 2.024194 4 7 0 0.527501 -1.489031 -0.089896 5 7 0 -3.706303 0.601523 0.553926 6 7 0 -2.662108 0.934313 -1.564296 7 6 0 3.621677 1.923196 -0.038133 8 6 0 3.587476 0.557244 0.671337 9 6 0 -0.879544 -1.898390 0.206163 10 6 0 -4.468144 2.410646 -0.879653 11 6 0 0.646149 0.042954 1.909472 12 6 0 -3.558096 1.249855 -0.604871 13 6 0 -2.896102 -0.435946 0.812516 14 6 0 2.504139 -0.352894 0.174072 15 6 0 1.248968 -0.567440 0.682727 16 6 0 -1.873667 -0.804801 -0.094156 17 6 0 1.189384 -1.959459 -1.140135 18 6 0 -1.844921 -0.075758 -1.284403 19 1 0 4.747107 3.509210 0.160054 20 1 0 -3.908002 -0.729053 2.515132 21 1 0 -2.967362 -2.064431 2.077280 22 1 0 3.785282 1.777170 -1.118803 23 1 0 2.650317 2.428905 0.084057 24 1 0 4.568499 0.084527 0.552456 25 1 0 3.457672 0.729829 1.744209 26 1 0 -1.050475 -2.811005 -0.374230 27 1 0 -0.901118 -2.174679 1.262618 28 1 0 -3.880655 3.297975 -1.137594 29 1 0 -5.101827 2.188263 -1.745985 30 1 0 -5.099293 2.620429 -0.015233 31 1 0 -0.230856 0.649607 1.663859 32 1 0 0.333935 -0.721398 2.629743 33 1 0 1.376594 0.685095 2.403358 34 1 0 0.767206 -2.681454 -1.826059 35 1 0 -1.107050 -0.311260 -2.053479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5928676 0.2007882 0.1837893 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1440.0077556803 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70566806 A.U. after 10 cycles Convg = 0.7177D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000378898 RMS 0.000064292 Step number 35 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.06D+00 RLast= 5.32D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00043 0.00091 0.00260 0.00624 Eigenvalues --- 0.01085 0.01185 0.01370 0.01474 0.01494 Eigenvalues --- 0.01656 0.01831 0.01946 0.02038 0.02126 Eigenvalues --- 0.02244 0.02414 0.02678 0.02801 0.03450 Eigenvalues --- 0.03579 0.04111 0.04747 0.05485 0.05771 Eigenvalues --- 0.05854 0.06046 0.06690 0.07265 0.07505 Eigenvalues --- 0.07636 0.07737 0.09629 0.10343 0.11322 Eigenvalues --- 0.13238 0.13327 0.13682 0.15723 0.15871 Eigenvalues --- 0.15992 0.15997 0.16011 0.16079 0.16104 Eigenvalues --- 0.16130 0.16326 0.16442 0.16948 0.20612 Eigenvalues --- 0.22195 0.22900 0.23078 0.23487 0.24233 Eigenvalues --- 0.24602 0.24957 0.25041 0.25338 0.26136 Eigenvalues --- 0.26325 0.27424 0.28700 0.32046 0.32261 Eigenvalues --- 0.33691 0.33912 0.34283 0.34402 0.34493 Eigenvalues --- 0.34520 0.34534 0.34651 0.34699 0.34702 Eigenvalues --- 0.34722 0.34757 0.34901 0.35177 0.35576 Eigenvalues --- 0.36095 0.39268 0.40229 0.41120 0.42184 Eigenvalues --- 0.43980 0.44457 0.45467 0.47704 0.50659 Eigenvalues --- 0.51330 0.51928 0.52587 0.53145 0.55492 Eigenvalues --- 0.61199 0.62230 0.67873 1.355671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.75782 -3.29295 2.38419 0.25918 -1.10823 Cosine: 0.674 > 0.500 Length: 1.345 GDIIS step was calculated using 5 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.01922946 RMS(Int)= 0.00015668 Iteration 2 RMS(Cart)= 0.00020553 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30839 -0.00038 0.00103 0.00016 0.00119 3.30958 R2 3.19902 -0.00008 0.00009 -0.00001 0.00008 3.19910 R3 2.66299 0.00021 -0.00036 -0.00007 -0.00043 2.66256 R4 1.83237 0.00000 -0.00000 -0.00001 -0.00001 1.83236 R5 2.60129 -0.00011 -0.00020 0.00010 -0.00010 2.60119 R6 1.91746 0.00002 -0.00007 0.00000 -0.00007 1.91739 R7 1.91098 -0.00002 -0.00006 -0.00002 -0.00008 1.91090 R8 2.82513 -0.00007 0.00025 0.00099 0.00123 2.82636 R9 2.65020 -0.00030 0.00048 0.00025 0.00073 2.65092 R10 2.50871 0.00018 -0.00031 -0.00008 -0.00040 2.50831 R11 2.52483 0.00005 -0.00019 -0.00022 -0.00042 2.52441 R12 2.53508 -0.00007 0.00021 0.00032 0.00053 2.53560 R13 2.55138 -0.00006 0.00021 0.00031 0.00052 2.55190 R14 2.51154 0.00009 -0.00018 -0.00029 -0.00048 2.51106 R15 2.90941 -0.00007 0.00014 0.00024 0.00039 2.90979 R16 2.08379 -0.00002 0.00013 -0.00006 0.00007 2.08386 R17 2.08231 -0.00002 -0.00001 -0.00001 -0.00001 2.08230 R18 2.83411 0.00007 -0.00023 -0.00015 -0.00038 2.83373 R19 2.07009 0.00001 0.00006 -0.00006 0.00000 2.07010 R20 2.06810 -0.00009 0.00010 -0.00001 0.00008 2.06818 R21 2.84992 0.00003 -0.00032 -0.00031 -0.00062 2.84930 R22 2.06918 0.00000 0.00001 -0.00019 -0.00018 2.06900 R23 2.06396 0.00001 -0.00001 -0.00027 -0.00028 2.06368 R24 2.83530 0.00003 -0.00005 -0.00004 -0.00009 2.83521 R25 2.06925 0.00001 -0.00007 -0.00011 -0.00018 2.06907 R26 2.07142 0.00000 0.00005 0.00011 0.00015 2.07157 R27 2.06108 -0.00000 0.00001 0.00002 0.00003 2.06111 R28 2.82884 0.00006 -0.00010 -0.00002 -0.00012 2.82871 R29 2.06793 0.00002 0.00009 0.00010 0.00019 2.06812 R30 2.07052 -0.00001 -0.00014 -0.00023 -0.00037 2.07016 R31 2.06129 -0.00003 0.00004 -0.00001 0.00003 2.06132 R32 2.67480 0.00003 -0.00010 -0.00015 -0.00024 2.67456 R33 2.59121 0.00019 -0.00013 0.00002 -0.00011 2.59110 R34 2.63819 -0.00009 0.00019 0.00028 0.00048 2.63867 R35 2.04405 0.00003 -0.00002 -0.00001 -0.00003 2.04403 R36 2.06266 0.00009 -0.00007 0.00007 0.00000 2.06266 A1 1.58868 0.00008 -0.00023 -0.00009 -0.00033 1.58835 A2 1.90455 -0.00004 0.00024 -0.00003 0.00021 1.90476 A3 1.96943 -0.00006 0.00048 -0.00048 -0.00000 1.96943 A4 2.07262 0.00007 0.00019 -0.00033 -0.00014 2.07248 A5 1.97525 -0.00001 0.00045 -0.00036 0.00010 1.97535 A6 2.15918 0.00008 -0.00024 0.00014 -0.00010 2.15908 A7 2.12808 -0.00012 0.00032 -0.00005 0.00028 2.12836 A8 1.99568 0.00004 -0.00009 -0.00008 -0.00018 1.99550 A9 2.06629 -0.00003 0.00007 0.00016 0.00024 2.06652 A10 2.02196 -0.00004 -0.00003 -0.00023 -0.00026 2.02169 A11 1.83887 -0.00005 0.00014 -0.00003 0.00011 1.83897 A12 1.95863 0.00001 -0.00006 0.00023 0.00017 1.95880 A13 1.96155 0.00000 0.00013 0.00010 0.00023 1.96178 A14 1.91497 0.00002 -0.00007 -0.00017 -0.00024 1.91473 A15 1.91399 0.00003 -0.00010 -0.00019 -0.00029 1.91370 A16 1.87574 -0.00001 -0.00004 0.00004 -0.00000 1.87574 A17 1.98414 -0.00004 0.00038 -0.00030 0.00008 1.98422 A18 1.88910 0.00004 -0.00031 0.00001 -0.00031 1.88880 A19 1.89070 0.00001 -0.00016 0.00004 -0.00013 1.89058 A20 1.92734 0.00000 -0.00013 0.00027 0.00014 1.92748 A21 1.91248 0.00001 0.00017 0.00007 0.00024 1.91271 A22 1.85528 -0.00001 0.00003 -0.00007 -0.00004 1.85524 A23 1.96320 -0.00003 -0.00017 -0.00067 -0.00085 1.96236 A24 1.84437 0.00001 -0.00005 -0.00040 -0.00045 1.84392 A25 1.85398 0.00005 -0.00031 -0.00053 -0.00085 1.85313 A26 1.97787 0.00003 0.00012 0.00012 0.00024 1.97811 A27 1.94232 -0.00007 0.00050 0.00114 0.00164 1.94395 A28 1.87422 0.00001 -0.00014 0.00027 0.00014 1.87436 A29 1.92267 0.00002 0.00001 0.00014 0.00014 1.92281 A30 1.91604 0.00000 -0.00010 -0.00020 -0.00030 1.91575 A31 1.93334 -0.00001 0.00003 0.00006 0.00009 1.93343 A32 1.86334 -0.00002 0.00006 -0.00004 0.00003 1.86336 A33 1.91910 -0.00000 0.00025 0.00055 0.00080 1.91990 A34 1.90803 0.00001 -0.00026 -0.00052 -0.00078 1.90725 A35 1.94427 -0.00007 0.00016 -0.00013 0.00003 1.94430 A36 1.94874 -0.00000 0.00041 0.00080 0.00120 1.94995 A37 1.91923 0.00007 -0.00032 -0.00027 -0.00059 1.91864 A38 1.88170 0.00002 -0.00023 -0.00057 -0.00080 1.88090 A39 1.88804 -0.00003 0.00029 0.00006 0.00035 1.88839 A40 1.87953 0.00002 -0.00033 0.00010 -0.00023 1.87930 A41 2.18527 0.00004 -0.00001 0.00006 0.00005 2.18532 A42 2.05667 -0.00005 0.00010 0.00007 0.00017 2.05684 A43 2.04114 0.00001 -0.00009 -0.00013 -0.00023 2.04091 A44 2.02460 0.00005 -0.00027 -0.00047 -0.00074 2.02386 A45 2.14637 -0.00006 0.00038 0.00077 0.00115 2.14752 A46 2.11101 0.00001 -0.00009 -0.00029 -0.00038 2.11063 A47 2.10052 -0.00009 -0.00011 -0.00052 -0.00063 2.09989 A48 1.92607 0.00003 -0.00010 0.00006 -0.00004 1.92603 A49 2.25644 0.00007 0.00022 0.00043 0.00066 2.25710 A50 2.10862 -0.00019 0.00034 0.00048 0.00082 2.10943 A51 1.94912 -0.00004 0.00008 -0.00006 0.00002 1.94914 A52 2.22536 0.00023 -0.00041 -0.00039 -0.00080 2.22456 A53 2.13834 -0.00013 0.00056 0.00199 0.00255 2.14090 A54 2.13516 0.00012 -0.00058 -0.00205 -0.00262 2.13254 A55 2.00966 0.00002 0.00001 0.00005 0.00006 2.00972 A56 1.96522 -0.00010 0.00035 0.00017 0.00052 1.96574 A57 2.17243 0.00008 -0.00034 -0.00019 -0.00052 2.17191 A58 2.14552 0.00002 -0.00001 0.00001 0.00000 2.14553 A59 2.16973 -0.00000 0.00004 0.00018 0.00022 2.16995 A60 2.01667 -0.00001 0.00013 0.00024 0.00037 2.01704 A61 2.09667 0.00001 -0.00016 -0.00043 -0.00059 2.09608 D1 -3.12893 -0.00000 -0.00053 0.00132 0.00079 -3.12814 D2 -0.00459 -0.00002 0.00032 -0.00005 0.00028 -0.00431 D3 0.00376 0.00000 -0.00023 0.00026 0.00003 0.00379 D4 -3.13333 0.00000 -0.00015 0.00045 0.00030 -3.13302 D5 3.14153 -0.00000 0.00541 0.00074 0.00616 -3.13550 D6 1.05841 -0.00000 0.00544 0.00084 0.00629 1.06469 D7 -1.05813 0.00001 0.00545 0.00056 0.00600 -1.05213 D8 0.13882 -0.00000 0.00109 0.00014 0.00123 0.14004 D9 -3.05513 -0.00003 0.00145 0.00036 0.00182 -3.05332 D10 2.51073 -0.00001 0.00264 -0.00142 0.00122 2.51195 D11 -0.68322 -0.00004 0.00301 -0.00120 0.00181 -0.68141 D12 1.25331 -0.00007 -0.00272 -0.00697 -0.00969 1.24362 D13 -2.86327 -0.00004 -0.00271 -0.00751 -0.01023 -2.87350 D14 -0.87565 -0.00001 -0.00302 -0.00762 -0.01064 -0.88629 D15 -1.86290 -0.00008 -0.00226 -0.00778 -0.01004 -1.87294 D16 0.30370 -0.00005 -0.00226 -0.00832 -0.01058 0.29312 D17 2.29133 -0.00002 -0.00257 -0.00843 -0.01100 2.28033 D18 0.03540 -0.00006 -0.00024 -0.00268 -0.00292 0.03248 D19 -3.11956 -0.00005 0.00060 -0.00038 0.00022 -3.11934 D20 -3.12983 -0.00005 -0.00066 -0.00192 -0.00258 -3.13241 D21 -0.00161 -0.00004 0.00018 0.00037 0.00055 -0.00105 D22 3.11642 0.00003 -0.00034 0.00033 -0.00001 3.11641 D23 -0.02960 0.00003 -0.00042 0.00014 -0.00028 -0.02988 D24 -0.00200 0.00002 0.00007 -0.00041 -0.00034 -0.00234 D25 3.13516 0.00002 -0.00001 -0.00060 -0.00060 3.13456 D26 0.01890 -0.00000 0.00013 0.00012 0.00024 0.01914 D27 -3.13862 0.00000 -0.00011 -0.00045 -0.00056 -3.13918 D28 3.13306 -0.00002 0.00046 0.00085 0.00130 3.13436 D29 0.04268 0.00001 0.00008 0.00059 0.00068 0.04336 D30 -0.04409 -0.00000 -0.00021 -0.00047 -0.00068 -0.04477 D31 3.11331 -0.00001 0.00002 0.00008 0.00011 3.11341 D32 0.00781 0.00001 0.00008 0.00012 0.00021 0.00802 D33 -3.11718 0.00002 -0.00036 0.00003 -0.00034 -3.11752 D34 3.12761 -0.00001 0.00135 -0.00068 0.00068 3.12828 D35 -1.00742 -0.00000 0.00121 -0.00053 0.00068 -1.00673 D36 0.99733 0.00001 0.00100 -0.00059 0.00041 0.99774 D37 -1.04367 -0.00002 0.00133 -0.00052 0.00081 -1.04287 D38 1.10448 -0.00001 0.00118 -0.00037 0.00082 1.10530 D39 3.10923 -0.00000 0.00097 -0.00043 0.00055 3.10978 D40 1.01276 0.00000 0.00118 -0.00068 0.00049 1.01326 D41 -3.12226 0.00000 0.00103 -0.00053 0.00050 -3.12176 D42 -1.11751 0.00002 0.00082 -0.00059 0.00023 -1.11729 D43 1.44281 0.00001 -0.00967 0.01095 0.00129 1.44410 D44 -1.67789 0.00003 -0.01070 0.01262 0.00192 -1.67597 D45 -0.68427 -0.00001 -0.00943 0.01096 0.00153 -0.68275 D46 2.47821 0.00001 -0.01046 0.01263 0.00216 2.48037 D47 -2.72220 -0.00000 -0.00949 0.01084 0.00135 -2.72085 D48 0.44028 0.00002 -0.01052 0.01251 0.00199 0.44227 D49 -2.31850 0.00004 0.00257 0.02082 0.02339 -2.29511 D50 0.81449 0.00003 0.00231 0.02036 0.02267 0.83716 D51 1.87391 0.00002 0.00268 0.02175 0.02443 1.89834 D52 -1.27628 0.00002 0.00242 0.02129 0.02371 -1.25257 D53 -0.24044 0.00004 0.00240 0.02047 0.02287 -0.21757 D54 2.89255 0.00003 0.00214 0.02001 0.02215 2.91470 D55 2.21135 0.00001 0.00338 0.00822 0.01160 2.22295 D56 -0.94484 0.00001 0.00316 0.00770 0.01087 -0.93398 D57 -2.02471 0.00000 0.00340 0.00813 0.01153 -2.01318 D58 1.10228 0.00001 0.00319 0.00762 0.01080 1.11309 D59 0.08417 0.00001 0.00304 0.00739 0.01043 0.09460 D60 -3.07202 0.00001 0.00282 0.00688 0.00970 -3.06233 D61 -1.10584 -0.00001 -0.01153 -0.01707 -0.02860 -1.13444 D62 2.05141 -0.00003 -0.01251 -0.01976 -0.03227 2.01913 D63 0.99909 -0.00004 -0.01143 -0.01733 -0.02876 0.97033 D64 -2.12685 -0.00005 -0.01242 -0.02003 -0.03244 -2.15929 D65 3.08433 0.00003 -0.01179 -0.01688 -0.02867 3.05566 D66 -0.04161 0.00001 -0.01277 -0.01957 -0.03235 -0.07396 D67 -0.02551 0.00002 -0.00081 -0.00154 -0.00236 -0.02786 D68 3.12411 0.00002 -0.00057 -0.00110 -0.00167 3.12244 D69 3.06121 -0.00001 -0.00043 -0.00131 -0.00174 3.05947 D70 -0.07235 -0.00000 -0.00019 -0.00087 -0.00106 -0.07341 D71 0.00430 0.00004 -0.00034 -0.00017 -0.00051 0.00379 D72 3.13142 0.00005 0.00057 0.00233 0.00290 3.13432 D73 3.12666 0.00001 0.00061 -0.00171 -0.00110 3.12557 D74 -0.02940 0.00003 0.00152 0.00079 0.00231 -0.02709 D75 -3.08653 0.00000 0.00035 0.00094 0.00128 -3.08525 D76 0.03774 -0.00001 0.00082 0.00104 0.00186 0.03960 D77 0.04705 -0.00000 0.00010 0.00052 0.00063 0.04768 D78 -3.11186 -0.00002 0.00058 0.00063 0.00120 -3.11066 Item Value Threshold Converged? Maximum Force 0.000379 0.002500 YES RMS Force 0.000064 0.001667 YES Maximum Displacement 0.068136 0.010000 NO RMS Displacement 0.019218 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.760333 0.000000 3 N 6.691795 8.679611 0.000000 4 N 2.521279 5.885577 4.198163 0.000000 5 N 6.966241 8.592137 2.304781 4.758301 0.000000 6 N 5.871920 7.830602 4.128071 4.270510 2.385022 7 C 3.570471 1.408969 7.590305 4.606166 7.439574 8 C 2.822606 2.346464 6.964548 3.759285 7.267639 9 C 3.961124 7.179305 2.982086 1.495644 3.790401 10 C 8.124761 9.235377 4.732578 6.382227 2.430635 11 C 4.045504 4.973257 3.852400 2.522469 4.559611 12 C 6.836349 8.411906 3.532128 4.942030 1.335859 13 C 6.072356 8.147335 1.376489 3.686881 1.341783 14 C 1.751357 3.713568 5.904039 2.295412 6.274558 15 C 2.572495 4.690883 4.537421 1.402809 5.072425 16 C 4.797688 7.421479 2.454063 2.496316 2.399102 17 C 1.692891 6.013930 5.391369 1.327342 5.778391 18 C 4.767235 7.310599 3.668634 3.014213 2.702184 19 H 5.412733 0.969644 9.216341 6.545135 8.911019 20 H 7.665802 9.375692 1.014640 5.190157 2.377871 21 H 6.660403 9.066482 1.011205 4.146770 3.158086 22 H 3.261614 2.092101 8.040743 4.724861 7.739133 23 H 3.980381 2.093500 6.952010 4.459059 6.597938 24 H 2.929565 2.550467 7.846526 4.384383 8.266009 25 H 3.709454 2.547436 6.750547 4.108902 7.232447 26 H 4.180558 7.957229 3.618300 2.078245 4.429726 27 H 4.523756 7.401119 2.569168 2.083171 4.012816 28 H 8.064671 8.727919 5.447994 6.585480 3.191271 29 H 8.617969 10.049591 5.364812 6.927007 3.118965 30 H 8.853972 9.745971 4.666317 6.959127 2.518577 31 H 4.614162 5.376347 3.336369 2.879856 3.628720 32 H 4.630473 5.876391 3.414954 2.824094 4.668535 33 H 4.399949 4.256984 4.762512 3.414910 5.386076 34 H 2.471248 7.018201 5.691211 2.119610 6.046562 35 H 4.082666 7.031073 4.593908 2.825988 3.792949 6 7 8 9 10 6 N 0.000000 7 C 6.543634 0.000000 8 C 6.650436 1.539795 0.000000 9 C 3.784741 5.909675 5.119595 0.000000 10 C 2.431082 8.125134 8.390900 5.711275 0.000000 11 C 4.873244 4.019925 3.232041 3.001207 6.264598 12 C 1.350407 7.215306 7.275902 4.211872 1.500331 13 C 2.753873 6.958689 6.537309 2.565156 3.666010 14 C 5.604111 2.544575 1.499546 3.720909 7.560307 15 C 4.754770 3.514221 2.595096 2.556062 6.619583 16 C 2.410009 6.130125 5.675551 1.507784 4.205549 17 C 4.842220 4.711991 3.919683 2.469742 7.154759 18 C 1.328798 5.962326 5.817908 2.542835 3.636625 19 H 8.030775 1.954753 3.212687 7.802942 9.308100 20 H 4.577929 8.340186 7.786243 3.987704 4.656769 21 H 4.727418 7.959540 7.171332 2.813372 5.569458 22 H 6.519631 1.102733 2.175336 6.083324 8.260778 23 H 5.760948 1.101907 2.173965 5.585284 7.158255 24 H 7.584754 2.150760 1.095448 5.809372 9.422529 25 H 6.961420 2.151342 1.094434 5.301502 8.494365 26 H 4.239033 6.658198 5.827873 1.094865 6.260345 27 H 4.558465 6.244098 5.291135 1.092051 6.195293 28 H 2.689252 7.684206 8.141006 6.148451 1.094905 29 H 2.753185 8.887150 9.160061 6.191122 1.096229 30 H 3.343920 8.707210 8.918909 6.186678 1.090694 31 H 4.049413 4.371802 3.927435 3.031128 5.225173 32 H 5.380061 5.001409 4.023738 2.935026 6.671514 33 H 5.680796 3.550552 2.812078 4.073721 6.916071 34 H 4.998051 5.704728 4.967517 2.730896 7.372602 35 H 2.051592 5.636142 5.526045 2.767109 4.481503 11 12 13 14 15 11 C 0.000000 12 C 5.023657 0.000000 13 C 3.707983 2.300027 0.000000 14 C 2.572404 6.307731 5.420338 0.000000 15 C 1.496890 5.286140 4.129688 1.371151 0.000000 16 C 3.318565 2.705452 1.415316 4.406172 3.221592 17 C 3.688774 5.757434 4.777358 2.457079 2.294385 18 C 4.053584 2.270070 2.373288 4.605097 3.705881 19 H 5.642531 8.617266 8.596084 4.466169 5.395859 20 H 4.614179 3.710273 2.002112 6.807299 5.446759 21 H 4.151502 4.304181 2.063007 6.020579 4.664930 22 H 4.690031 7.364110 7.276784 2.801375 3.894173 23 H 3.606725 6.336539 6.258073 2.787186 3.360810 24 H 4.151522 8.276785 7.466045 2.143776 3.386006 25 H 2.900075 7.398976 6.500042 2.132362 2.773740 26 H 4.033253 4.777731 3.243451 4.357410 3.383515 27 H 2.790109 4.722574 2.686126 4.014274 2.749909 28 H 6.339682 2.140699 4.329022 7.457808 6.665483 29 H 7.122636 2.136592 4.274471 8.244827 7.331290 30 H 6.548196 2.145130 3.858260 8.140633 7.114327 31 H 1.094402 4.056287 2.991955 3.261582 2.152644 32 H 1.095479 5.381463 3.654553 3.307145 2.157462 33 H 1.090802 5.801399 4.670252 2.704484 2.131596 34 H 4.625608 5.979623 5.050821 3.527042 3.315972 35 H 4.363794 3.247119 3.380745 4.269965 3.641089 16 17 18 19 20 16 C 0.000000 17 C 3.440454 0.000000 18 C 1.396323 3.582956 0.000000 19 H 7.898643 6.652412 7.649736 0.000000 20 H 3.309708 6.389949 4.372509 9.870123 0.000000 21 H 2.738677 5.260383 4.064323 9.674838 1.691070 22 H 6.299093 4.548609 5.938714 2.360372 8.834324 23 H 5.557437 4.784585 5.334274 2.358026 7.630596 24 H 6.531729 4.296238 6.682962 3.452826 8.702210 25 H 5.838939 4.549681 6.168680 3.448053 7.502570 26 H 2.186333 2.514558 2.978996 8.590644 4.585890 27 H 2.160216 3.188856 3.434119 8.091972 3.566598 28 H 4.685138 7.298563 3.940177 8.699156 5.441820 29 H 4.701556 7.571161 3.995625 10.106600 5.291803 30 H 4.705585 7.857944 4.412197 9.834713 4.363546 31 H 2.821349 4.091624 3.448762 5.900045 4.000556 32 H 3.467789 4.055115 4.499775 6.602667 4.167549 33 H 4.359328 4.424503 4.972836 4.945290 5.422187 34 H 3.681172 1.081652 3.736801 7.623066 6.682207 35 H 2.160941 2.985033 1.091511 7.363397 5.374930 21 22 23 24 25 21 H 0.000000 22 H 8.378156 0.000000 23 H 7.435265 1.777599 0.000000 24 H 7.958895 2.504366 3.064949 0.000000 25 H 6.981495 3.066159 2.508706 1.752331 0.000000 26 H 3.225151 6.703195 6.428580 6.391153 6.114841 27 H 2.220017 6.578125 5.937317 5.962748 5.265397 28 H 6.321899 7.792078 6.678507 9.178915 8.275635 29 H 6.098254 8.917419 7.960218 10.156631 9.347721 30 H 5.557439 8.955273 7.707813 9.977068 8.898162 31 H 3.874166 4.986744 3.703931 4.942953 3.672927 32 H 3.538125 5.680842 4.668205 4.806474 3.578786 33 H 5.108355 4.414251 3.184739 3.734958 2.180758 34 H 5.451325 5.428957 5.771831 5.267891 5.623576 35 H 4.857736 5.430749 5.149668 6.285815 6.056951 26 27 28 29 30 26 H 0.000000 27 H 1.762415 0.000000 28 H 6.770136 6.685301 0.000000 29 H 6.577603 6.761792 1.758659 0.000000 30 H 6.788561 6.503748 1.790365 1.783483 0.000000 31 H 4.122869 2.970604 5.292570 6.125491 5.481461 32 H 3.899890 2.334162 6.899299 7.509958 6.843455 33 H 5.082662 3.831569 6.863790 7.838204 7.154580 34 H 2.327477 3.541549 7.603018 7.644747 8.119945 35 H 2.991065 3.809389 4.639192 4.726613 5.355769 31 32 33 34 35 31 H 0.000000 32 H 1.769038 0.000000 33 H 1.770070 1.765097 0.000000 34 H 4.937076 4.880252 5.438907 0.000000 35 H 3.958102 4.907049 5.232005 3.035745 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.752778 -1.321633 -1.255728 2 8 0 4.658719 2.649857 0.548552 3 7 0 -3.059421 -1.026960 2.047547 4 7 0 0.528162 -1.495143 -0.081918 5 7 0 -3.688836 0.614399 0.556979 6 7 0 -2.671591 0.903224 -1.580807 7 6 0 3.608004 1.929846 -0.053756 8 6 0 3.577804 0.570687 0.669255 9 6 0 -0.879261 -1.906513 0.212847 10 6 0 -4.459316 2.402539 -0.897979 11 6 0 0.633143 0.061289 1.900341 12 6 0 -3.552442 1.241365 -0.614700 13 6 0 -2.881583 -0.423829 0.823076 14 6 0 2.499773 -0.348912 0.178514 15 6 0 1.243431 -0.562892 0.684353 16 6 0 -1.873495 -0.814287 -0.090390 17 6 0 1.196205 -1.974048 -1.124129 18 6 0 -1.856839 -0.106521 -1.293930 19 1 0 4.723081 3.524281 0.134487 20 1 0 -3.875425 -0.681606 2.541878 21 1 0 -2.946905 -2.029501 2.116734 22 1 0 3.774133 1.773493 -1.132632 23 1 0 2.634268 2.432570 0.061596 24 1 0 4.561231 0.101269 0.557335 25 1 0 3.444831 0.753506 1.740087 26 1 0 -1.047707 -2.819645 -0.367278 27 1 0 -0.900704 -2.182320 1.269278 28 1 0 -3.871028 3.278354 -1.190695 29 1 0 -5.113700 2.163916 -1.744478 30 1 0 -5.070311 2.638062 -0.025725 31 1 0 -0.226116 0.686884 1.639533 32 1 0 0.291446 -0.694509 2.615944 33 1 0 1.369331 0.687416 2.406149 34 1 0 0.779752 -2.704947 -1.804074 35 1 0 -1.131109 -0.360927 -2.068519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5908319 0.2015504 0.1843679 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1440.5483462979 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70568476 A.U. after 11 cycles Convg = 0.8470D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000620857 RMS 0.000096348 Step number 36 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.56D+00 RLast= 1.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00031 0.00056 0.00260 0.00611 Eigenvalues --- 0.01033 0.01185 0.01363 0.01452 0.01485 Eigenvalues --- 0.01618 0.01797 0.01894 0.02037 0.02109 Eigenvalues --- 0.02243 0.02422 0.02585 0.02774 0.03354 Eigenvalues --- 0.03537 0.04086 0.04760 0.05460 0.05762 Eigenvalues --- 0.05829 0.06003 0.06702 0.07254 0.07490 Eigenvalues --- 0.07530 0.07733 0.09606 0.10280 0.11169 Eigenvalues --- 0.12987 0.13261 0.13660 0.15643 0.15842 Eigenvalues --- 0.15957 0.15996 0.16009 0.16051 0.16097 Eigenvalues --- 0.16123 0.16222 0.16324 0.16835 0.18910 Eigenvalues --- 0.22108 0.22674 0.22988 0.23292 0.24208 Eigenvalues --- 0.24478 0.24921 0.25014 0.25247 0.25789 Eigenvalues --- 0.26463 0.27199 0.28512 0.29276 0.32192 Eigenvalues --- 0.33504 0.33882 0.34283 0.34395 0.34466 Eigenvalues --- 0.34516 0.34531 0.34650 0.34682 0.34703 Eigenvalues --- 0.34706 0.34746 0.34871 0.34927 0.35407 Eigenvalues --- 0.35804 0.38387 0.40086 0.41142 0.42072 Eigenvalues --- 0.43903 0.44288 0.45726 0.46878 0.50567 Eigenvalues --- 0.51294 0.51733 0.52137 0.53023 0.55338 Eigenvalues --- 0.58970 0.61206 0.63730 0.683991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.04173 0.95827 Cosine: 0.619 > 0.500 Length: 0.709 GDIIS step was calculated using 2 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.00893239 RMS(Int)= 0.00002650 Iteration 2 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30958 -0.00062 -0.00114 -0.00064 -0.00178 3.30780 R2 3.19910 -0.00012 -0.00008 -0.00010 -0.00018 3.19892 R3 2.66256 0.00032 0.00041 0.00029 0.00070 2.66327 R4 1.83236 -0.00000 0.00001 0.00000 0.00001 1.83237 R5 2.60119 -0.00009 0.00010 0.00023 0.00033 2.60152 R6 1.91739 0.00005 0.00007 0.00007 0.00013 1.91753 R7 1.91090 0.00002 0.00007 0.00002 0.00009 1.91099 R8 2.82636 -0.00002 -0.00118 0.00129 0.00011 2.82647 R9 2.65092 -0.00041 -0.00070 -0.00018 -0.00088 2.65005 R10 2.50831 0.00029 0.00038 0.00015 0.00053 2.50884 R11 2.52441 0.00015 0.00040 -0.00017 0.00023 2.52464 R12 2.53560 -0.00015 -0.00051 0.00027 -0.00023 2.53537 R13 2.55190 -0.00012 -0.00050 0.00030 -0.00019 2.55171 R14 2.51106 0.00015 0.00046 -0.00028 0.00018 2.51125 R15 2.90979 -0.00014 -0.00037 0.00001 -0.00036 2.90943 R16 2.08386 -0.00003 -0.00007 -0.00010 -0.00017 2.08369 R17 2.08230 -0.00002 0.00001 0.00000 0.00001 2.08231 R18 2.83373 0.00013 0.00036 0.00009 0.00045 2.83419 R19 2.07010 0.00001 -0.00000 -0.00006 -0.00006 2.07004 R20 2.06818 -0.00010 -0.00008 -0.00009 -0.00017 2.06801 R21 2.84930 0.00007 0.00060 -0.00029 0.00031 2.84961 R22 2.06900 -0.00001 0.00017 -0.00029 -0.00012 2.06888 R23 2.06368 0.00003 0.00027 -0.00040 -0.00013 2.06355 R24 2.83521 0.00004 0.00008 0.00000 0.00009 2.83530 R25 2.06907 0.00002 0.00018 -0.00010 0.00007 2.06914 R26 2.07157 -0.00000 -0.00015 0.00013 -0.00002 2.07156 R27 2.06111 -0.00001 -0.00003 0.00002 -0.00001 2.06110 R28 2.82871 0.00011 0.00012 0.00005 0.00017 2.82888 R29 2.06812 -0.00002 -0.00019 0.00007 -0.00012 2.06800 R30 2.07016 -0.00002 0.00035 -0.00022 0.00014 2.07029 R31 2.06132 -0.00000 -0.00002 -0.00004 -0.00006 2.06126 R32 2.67456 -0.00000 0.00023 -0.00011 0.00012 2.67468 R33 2.59110 0.00021 0.00010 0.00023 0.00034 2.59144 R34 2.63867 -0.00011 -0.00046 0.00025 -0.00020 2.63847 R35 2.04403 0.00004 0.00003 0.00003 0.00006 2.04408 R36 2.06266 0.00013 -0.00000 0.00027 0.00027 2.06292 A1 1.58835 0.00010 0.00031 0.00010 0.00041 1.58877 A2 1.90476 -0.00006 -0.00020 -0.00015 -0.00035 1.90441 A3 1.96943 -0.00008 0.00000 -0.00099 -0.00099 1.96844 A4 2.07248 0.00009 0.00013 -0.00032 -0.00018 2.07229 A5 1.97535 -0.00001 -0.00009 -0.00075 -0.00085 1.97450 A6 2.15908 0.00032 0.00009 0.00038 0.00047 2.15956 A7 2.12836 -0.00034 -0.00027 -0.00034 -0.00061 2.12774 A8 1.99550 0.00002 0.00017 -0.00001 0.00016 1.99566 A9 2.06652 -0.00004 -0.00023 0.00018 -0.00005 2.06647 A10 2.02169 -0.00004 0.00025 -0.00038 -0.00013 2.02156 A11 1.83897 -0.00006 -0.00010 -0.00011 -0.00022 1.83875 A12 1.95880 -0.00001 -0.00016 0.00012 -0.00004 1.95876 A13 1.96178 -0.00001 -0.00022 -0.00013 -0.00035 1.96143 A14 1.91473 0.00003 0.00023 0.00005 0.00028 1.91501 A15 1.91370 0.00006 0.00027 0.00005 0.00032 1.91402 A16 1.87574 -0.00002 0.00000 0.00004 0.00004 1.87578 A17 1.98422 -0.00006 -0.00008 -0.00024 -0.00031 1.98391 A18 1.88880 0.00006 0.00029 0.00028 0.00058 1.88937 A19 1.89058 -0.00000 0.00012 -0.00006 0.00006 1.89063 A20 1.92748 -0.00001 -0.00013 0.00017 0.00004 1.92751 A21 1.91271 0.00001 -0.00023 -0.00005 -0.00028 1.91243 A22 1.85524 -0.00000 0.00004 -0.00009 -0.00005 1.85518 A23 1.96236 0.00015 0.00081 -0.00080 0.00001 1.96236 A24 1.84392 -0.00003 0.00043 -0.00026 0.00017 1.84409 A25 1.85313 0.00005 0.00081 -0.00078 0.00003 1.85316 A26 1.97811 -0.00008 -0.00023 -0.00011 -0.00033 1.97777 A27 1.94395 -0.00009 -0.00157 0.00136 -0.00020 1.94375 A28 1.87436 0.00002 -0.00013 0.00052 0.00039 1.87474 A29 1.92281 0.00003 -0.00014 0.00021 0.00007 1.92288 A30 1.91575 -0.00000 0.00029 -0.00020 0.00009 1.91584 A31 1.93343 -0.00001 -0.00008 0.00001 -0.00007 1.93336 A32 1.86336 -0.00002 -0.00002 -0.00013 -0.00015 1.86321 A33 1.91990 -0.00001 -0.00077 0.00063 -0.00014 1.91976 A34 1.90725 0.00001 0.00074 -0.00054 0.00020 1.90745 A35 1.94430 -0.00006 -0.00003 -0.00045 -0.00048 1.94382 A36 1.94995 -0.00001 -0.00115 0.00079 -0.00036 1.94958 A37 1.91864 0.00006 0.00056 -0.00004 0.00052 1.91916 A38 1.88090 0.00002 0.00076 -0.00061 0.00016 1.88106 A39 1.88839 -0.00007 -0.00034 -0.00006 -0.00039 1.88799 A40 1.87930 0.00004 0.00022 0.00036 0.00058 1.87988 A41 2.18532 0.00002 -0.00005 0.00014 0.00009 2.18541 A42 2.05684 -0.00006 -0.00016 -0.00008 -0.00024 2.05659 A43 2.04091 0.00003 0.00022 -0.00006 0.00016 2.04107 A44 2.02386 0.00011 0.00071 -0.00059 0.00012 2.02398 A45 2.14752 -0.00016 -0.00110 0.00090 -0.00019 2.14732 A46 2.11063 0.00005 0.00036 -0.00035 0.00002 2.11065 A47 2.09989 -0.00004 0.00060 -0.00048 0.00012 2.10002 A48 1.92603 0.00008 0.00004 0.00010 0.00013 1.92616 A49 2.25710 -0.00004 -0.00063 0.00036 -0.00027 2.25683 A50 2.10943 -0.00009 -0.00078 0.00002 -0.00076 2.10867 A51 1.94914 -0.00006 -0.00002 -0.00011 -0.00013 1.94901 A52 2.22456 0.00014 0.00077 0.00011 0.00088 2.22544 A53 2.14090 -0.00021 -0.00245 0.00266 0.00022 2.14111 A54 2.13254 0.00021 0.00251 -0.00271 -0.00020 2.13234 A55 2.00972 -0.00000 -0.00006 0.00004 -0.00002 2.00970 A56 1.96574 -0.00014 -0.00050 -0.00008 -0.00058 1.96516 A57 2.17191 0.00012 0.00050 0.00007 0.00057 2.17248 A58 2.14553 0.00002 -0.00000 0.00001 0.00001 2.14553 A59 2.16995 0.00001 -0.00021 0.00029 0.00008 2.17004 A60 2.01704 -0.00003 -0.00036 0.00022 -0.00014 2.01691 A61 2.09608 0.00002 0.00056 -0.00051 0.00005 2.09613 D1 -3.12814 -0.00001 -0.00076 0.00066 -0.00010 -3.12824 D2 -0.00431 -0.00003 -0.00027 -0.00057 -0.00084 -0.00515 D3 0.00379 0.00000 -0.00003 0.00037 0.00034 0.00413 D4 -3.13302 0.00002 -0.00029 0.00081 0.00052 -3.13250 D5 -3.13550 -0.00003 -0.00590 -0.00166 -0.00756 3.14012 D6 1.06469 -0.00002 -0.00603 -0.00171 -0.00774 1.05696 D7 -1.05213 0.00001 -0.00575 -0.00175 -0.00750 -1.05963 D8 0.14004 0.00001 -0.00117 0.00071 -0.00047 0.13958 D9 -3.05332 -0.00004 -0.00174 0.00004 -0.00170 -3.05502 D10 2.51195 -0.00001 -0.00117 -0.00211 -0.00327 2.50868 D11 -0.68141 -0.00005 -0.00173 -0.00278 -0.00451 -0.68592 D12 1.24362 -0.00002 0.00928 -0.00785 0.00144 1.24506 D13 -2.87350 -0.00005 0.00980 -0.00866 0.00114 -2.87235 D14 -0.88629 -0.00002 0.01020 -0.00853 0.00166 -0.88462 D15 -1.87294 -0.00005 0.00963 -0.00928 0.00035 -1.87260 D16 0.29312 -0.00008 0.01014 -0.01009 0.00006 0.29318 D17 2.28033 -0.00006 0.01054 -0.00996 0.00058 2.28091 D18 0.03248 -0.00008 0.00280 -0.00392 -0.00112 0.03136 D19 -3.11934 -0.00009 -0.00021 -0.00169 -0.00190 -3.12124 D20 -3.13241 -0.00006 0.00247 -0.00259 -0.00012 -3.13253 D21 -0.00105 -0.00006 -0.00053 -0.00037 -0.00090 -0.00195 D22 3.11641 0.00007 0.00001 0.00123 0.00124 3.11765 D23 -0.02988 0.00005 0.00027 0.00080 0.00106 -0.02882 D24 -0.00234 0.00003 0.00032 -0.00008 0.00024 -0.00210 D25 3.13456 0.00002 0.00058 -0.00051 0.00007 3.13462 D26 0.01914 -0.00000 -0.00023 0.00017 -0.00006 0.01908 D27 -3.13918 0.00000 0.00053 -0.00038 0.00015 -3.13902 D28 3.13436 -0.00005 -0.00125 0.00023 -0.00102 3.13335 D29 0.04336 0.00001 -0.00065 0.00084 0.00020 0.04355 D30 -0.04477 0.00000 0.00065 -0.00076 -0.00011 -0.04487 D31 3.11341 -0.00000 -0.00010 -0.00021 -0.00031 3.11310 D32 0.00802 -0.00000 -0.00020 0.00034 0.00014 0.00816 D33 -3.11752 0.00002 0.00032 0.00011 0.00044 -3.11708 D34 3.12828 -0.00000 -0.00065 -0.00129 -0.00194 3.12635 D35 -1.00673 -0.00000 -0.00066 -0.00102 -0.00167 -1.00841 D36 0.99774 0.00002 -0.00039 -0.00102 -0.00141 0.99633 D37 -1.04287 -0.00003 -0.00078 -0.00119 -0.00196 -1.04483 D38 1.10530 -0.00003 -0.00078 -0.00092 -0.00170 1.10360 D39 3.10978 -0.00000 -0.00052 -0.00092 -0.00144 3.10834 D40 1.01326 0.00001 -0.00047 -0.00109 -0.00156 1.01170 D41 -3.12176 0.00001 -0.00048 -0.00082 -0.00130 -3.12306 D42 -1.11729 0.00003 -0.00022 -0.00082 -0.00103 -1.11832 D43 1.44410 0.00002 -0.00123 0.00998 0.00874 1.45284 D44 -1.67597 0.00005 -0.00184 0.01148 0.00964 -1.66633 D45 -0.68275 -0.00001 -0.00146 0.00965 0.00818 -0.67456 D46 2.48037 0.00001 -0.00207 0.01115 0.00908 2.48945 D47 -2.72085 -0.00001 -0.00130 0.00969 0.00840 -2.71245 D48 0.44227 0.00001 -0.00191 0.01120 0.00929 0.45156 D49 -2.29511 0.00000 -0.02241 0.02980 0.00739 -2.28772 D50 0.83716 0.00000 -0.02172 0.02931 0.00758 0.84475 D51 1.89834 -0.00001 -0.02341 0.03081 0.00741 1.90575 D52 -1.25257 -0.00001 -0.02272 0.03032 0.00760 -1.24498 D53 -0.21757 0.00010 -0.02191 0.02920 0.00729 -0.21028 D54 2.91470 0.00010 -0.02122 0.02871 0.00748 2.92218 D55 2.22295 0.00001 -0.01111 0.00915 -0.00196 2.22098 D56 -0.93398 0.00001 -0.01041 0.00864 -0.00177 -0.93575 D57 -2.01318 -0.00000 -0.01105 0.00900 -0.00205 -2.01523 D58 1.11309 0.00001 -0.01035 0.00850 -0.00186 1.11123 D59 0.09460 0.00001 -0.00999 0.00820 -0.00179 0.09281 D60 -3.06233 0.00001 -0.00929 0.00770 -0.00159 -3.06392 D61 -1.13444 -0.00004 0.02740 -0.01470 0.01270 -1.12173 D62 2.01913 -0.00003 0.03093 -0.01730 0.01363 2.03276 D63 0.97033 -0.00005 0.02756 -0.01524 0.01232 0.98265 D64 -2.15929 -0.00005 0.03109 -0.01784 0.01324 -2.14604 D65 3.05566 0.00004 0.02747 -0.01431 0.01316 3.06882 D66 -0.07396 0.00004 0.03100 -0.01691 0.01408 -0.05987 D67 -0.02786 0.00004 0.00226 -0.00094 0.00131 -0.02655 D68 3.12244 0.00004 0.00160 -0.00046 0.00114 3.12358 D69 3.05947 -0.00001 0.00167 -0.00165 0.00002 3.05949 D70 -0.07341 -0.00001 0.00101 -0.00117 -0.00016 -0.07357 D71 0.00379 0.00006 0.00048 0.00063 0.00111 0.00491 D72 3.13432 0.00005 -0.00278 0.00303 0.00025 3.13458 D73 3.12557 0.00003 0.00105 -0.00076 0.00029 3.12585 D74 -0.02709 0.00003 -0.00221 0.00164 -0.00057 -0.02766 D75 -3.08525 0.00001 -0.00123 0.00103 -0.00020 -3.08544 D76 0.03960 -0.00002 -0.00178 0.00127 -0.00051 0.03909 D77 0.04768 0.00001 -0.00060 0.00058 -0.00002 0.04766 D78 -3.11066 -0.00002 -0.00115 0.00082 -0.00033 -3.11099 Item Value Threshold Converged? Maximum Force 0.000621 0.002500 YES RMS Force 0.000096 0.001667 YES Maximum Displacement 0.037762 0.010000 NO RMS Displacement 0.008938 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.764060 0.000000 3 N 6.685964 8.659308 0.000000 4 N 2.520936 5.883775 4.193679 0.000000 5 N 6.963892 8.582362 2.304912 4.756493 0.000000 6 N 5.875654 7.839287 4.128300 4.272753 2.385095 7 C 3.574831 1.409341 7.570591 4.603757 7.429057 8 C 2.822069 2.346402 6.953028 3.759098 7.265237 9 C 3.960742 7.176695 2.982354 1.495704 3.790599 10 C 8.125030 9.234755 4.732662 6.382153 2.430598 11 C 4.045152 4.967266 3.837580 2.521602 4.555521 12 C 6.836609 8.410951 3.532349 4.941990 1.335980 13 C 6.069733 8.136654 1.376663 3.684745 1.341661 14 C 1.750413 3.713691 5.894785 2.295075 6.272342 15 C 2.571932 4.687715 4.527862 1.402346 5.069708 16 C 4.797942 7.419504 2.454143 2.496510 2.399066 17 C 1.692796 6.015380 5.389073 1.327620 5.776960 18 C 4.771504 7.319050 3.668677 3.017206 2.702143 19 H 5.416004 0.969650 9.195819 6.543174 8.900799 20 H 7.659166 9.351277 1.014711 5.185343 2.377139 21 H 6.658180 9.049727 1.011253 4.145121 3.157496 22 H 3.269323 2.092327 8.022126 4.723514 7.725788 23 H 3.985287 2.093587 6.927534 4.454883 6.585065 24 H 2.926599 2.551538 7.838340 4.385070 8.264172 25 H 3.707128 2.546587 6.739991 4.108874 7.234832 26 H 4.180006 7.955634 3.623576 2.078380 4.431374 27 H 4.523220 7.396489 2.567590 2.083195 4.012615 28 H 8.064322 8.729359 5.447265 6.585314 3.190751 29 H 8.620693 10.053010 5.366094 6.928173 3.119725 30 H 8.852495 9.739711 4.666032 6.957966 2.518254 31 H 4.614686 5.380978 3.308768 2.873587 3.616805 32 H 4.628366 5.863718 3.412184 2.827273 4.676937 33 H 4.400395 4.245159 4.745064 3.414823 5.374916 34 H 2.471532 7.020505 5.692044 2.119891 6.045599 35 H 4.091076 7.048033 4.594086 2.831624 3.793047 6 7 8 9 10 6 N 0.000000 7 C 6.550626 0.000000 8 C 6.660688 1.539603 0.000000 9 C 3.784845 5.906443 5.119775 0.000000 10 C 2.431153 8.122882 8.395314 5.711412 0.000000 11 C 4.880460 4.012428 3.233159 3.000426 6.266884 12 C 1.350305 7.212873 7.279786 4.211970 1.500377 13 C 2.753918 6.947454 6.533396 2.565509 3.665884 14 C 5.611837 2.544355 1.499787 3.720898 7.563103 15 C 4.760976 3.509892 2.595312 2.556036 6.621289 16 C 2.410052 6.127183 5.677489 1.507948 4.205523 17 C 4.842923 4.713375 3.919712 2.469617 7.153957 18 C 1.328895 5.969547 5.827813 2.542750 3.636699 19 H 8.039723 1.954855 3.212496 7.800323 9.307250 20 H 4.577490 8.316989 7.772508 3.987992 4.655945 21 H 4.727681 7.943791 7.162335 2.815397 5.568805 22 H 6.521299 1.102642 2.175302 6.080787 8.252410 23 H 5.770101 1.101914 2.174037 5.579733 7.156784 24 H 7.592201 2.150996 1.095416 5.810761 9.425177 25 H 6.977549 2.151151 1.094346 5.302375 8.505942 26 H 4.236574 6.656270 5.827575 1.094804 6.259921 27 H 4.559013 6.238909 5.290583 1.091983 6.195614 28 H 2.690122 7.683377 8.146959 6.148609 1.094944 29 H 2.752626 8.889063 9.166743 6.191465 1.096221 30 H 3.343942 8.699772 8.919895 6.186675 1.090688 31 H 4.054074 4.373824 3.936275 3.020434 5.225358 32 H 5.395673 4.989539 4.017809 2.942477 6.684210 33 H 5.681115 3.536035 2.813225 4.073581 6.909344 34 H 4.995505 5.707025 4.967613 2.730513 7.370404 35 H 2.051705 5.652253 5.541797 2.766971 4.481671 11 12 13 14 15 11 C 0.000000 12 C 5.025652 0.000000 13 C 3.701770 2.299989 0.000000 14 C 2.573201 6.310277 5.416957 0.000000 15 C 1.496978 5.287759 4.125760 1.371330 0.000000 16 C 3.318911 2.705384 1.415381 4.407586 3.222537 17 C 3.688529 5.756728 4.776136 2.456827 2.294338 18 C 4.060825 2.269971 2.373238 4.613105 3.712757 19 H 5.636598 8.616119 8.585153 4.466093 5.392615 20 H 4.597742 3.709709 2.001682 6.796645 5.436134 21 H 4.138233 4.303922 2.063094 6.014048 4.657799 22 H 4.682606 7.356799 7.264438 2.802100 3.890417 23 H 3.593961 6.334154 6.243703 2.786449 3.353800 24 H 4.156000 8.279362 7.463580 2.143990 3.388047 25 H 2.904353 7.409013 6.499283 2.132302 2.775095 26 H 4.032324 4.777268 3.246103 4.356932 3.383242 27 H 2.788687 4.722817 2.685640 4.013770 2.749534 28 H 6.344354 2.140821 4.328567 7.461400 6.668160 29 H 7.125464 2.136690 4.275027 8.249619 7.334336 30 H 6.547728 2.145116 3.857843 8.140827 7.113811 31 H 1.094339 4.054251 2.974491 3.266061 2.152334 32 H 1.095552 5.394178 3.661156 3.303922 2.157339 33 H 1.090770 5.795513 4.659584 2.705763 2.132022 34 H 4.625143 5.977606 5.050666 3.526834 3.315882 35 H 4.374930 3.247103 3.380867 4.283246 3.652340 16 17 18 19 20 16 C 0.000000 17 C 3.440345 0.000000 18 C 1.396216 3.584184 0.000000 19 H 7.896586 6.653590 7.658323 0.000000 20 H 3.309471 6.387452 4.372093 9.845198 0.000000 21 H 2.739651 5.261621 4.064940 9.658076 1.690696 22 H 6.294676 4.551995 5.942308 2.357679 8.812174 23 H 5.552899 4.785690 5.342758 2.360391 7.602226 24 H 6.533791 4.295481 6.690534 3.451936 8.692040 25 H 5.843921 4.548822 6.182921 3.449056 7.489881 26 H 2.186200 2.514280 2.975718 8.589105 4.591572 27 H 2.160164 3.188985 3.434469 8.087351 3.565181 28 H 4.685167 7.296823 3.940792 8.700214 5.439837 29 H 4.701771 7.572065 3.995434 10.110303 5.292652 30 H 4.705367 7.856407 4.412137 9.827861 4.362217 31 H 2.812342 4.087662 3.451408 5.905260 3.972289 32 H 3.478636 4.057040 4.514760 6.591024 4.163119 33 H 4.356201 4.425197 4.974891 4.931921 5.401357 34 H 3.680279 1.081681 3.734414 7.625148 6.683294 35 H 2.160990 2.988075 1.091652 7.380704 5.374745 21 22 23 24 25 21 H 0.000000 22 H 8.364897 0.000000 23 H 7.414592 1.777557 0.000000 24 H 7.953701 2.504201 3.065265 0.000000 25 H 6.971551 3.066015 2.509212 1.752199 0.000000 26 H 3.233155 6.702747 6.424904 6.391624 6.114280 27 H 2.218431 6.574377 5.928360 5.965043 5.264758 28 H 6.321020 7.783159 6.679709 9.182253 8.290242 29 H 6.098517 8.913890 7.963606 10.161135 9.360724 30 H 5.556016 8.942247 7.699831 9.977224 8.906193 31 H 3.848044 4.985940 3.702315 4.952830 3.687378 32 H 3.534168 5.671241 4.652520 4.804138 3.572024 33 H 5.094753 4.400091 3.160511 3.742681 2.188428 34 H 5.456048 5.433642 5.774087 5.266860 5.622516 35 H 4.858801 5.443620 5.168512 6.297873 6.076106 26 27 28 29 30 26 H 0.000000 27 H 1.762562 0.000000 28 H 6.769026 6.686434 0.000000 29 H 6.577269 6.761629 1.758585 0.000000 30 H 6.788838 6.503836 1.790304 1.783596 0.000000 31 H 4.112301 2.957797 5.297962 6.125456 5.478184 32 H 3.906182 2.340923 6.913552 7.522677 6.854147 33 H 5.083204 3.833316 6.858710 7.832605 7.144811 34 H 2.327027 3.541690 7.599234 7.644065 8.117829 35 H 2.985596 3.810015 4.640061 4.726304 5.355855 31 32 33 34 35 31 H 0.000000 32 H 1.769147 0.000000 33 H 1.769740 1.765504 0.000000 34 H 4.931338 4.883172 5.439531 0.000000 35 H 3.965803 4.923202 5.239206 3.032270 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.752148 -1.327219 -1.252999 2 8 0 4.652946 2.657033 0.538362 3 7 0 -3.044298 -1.004915 2.063543 4 7 0 0.529292 -1.494735 -0.075728 5 7 0 -3.684012 0.619474 0.558635 6 7 0 -2.680988 0.884442 -1.589018 7 6 0 3.601641 1.933821 -0.059939 8 6 0 3.580356 0.573756 0.661274 9 6 0 -0.877291 -1.906100 0.223331 10 6 0 -4.463582 2.391931 -0.910539 11 6 0 0.635571 0.071245 1.897820 12 6 0 -3.555199 1.233452 -0.620890 13 6 0 -2.875413 -0.415992 0.830722 14 6 0 2.501427 -0.348178 0.176184 15 6 0 1.245282 -0.558734 0.684427 16 6 0 -1.873386 -0.816783 -0.085035 17 6 0 1.195908 -1.979200 -1.116636 18 6 0 -1.864529 -0.122368 -1.296286 19 1 0 4.716155 3.529689 0.120396 20 1 0 -3.856391 -0.652464 2.559447 21 1 0 -2.934527 -2.007070 2.142718 22 1 0 3.762905 1.779875 -1.139806 23 1 0 2.626809 2.433071 0.061164 24 1 0 4.564242 0.107041 0.542605 25 1 0 3.453576 0.754610 1.733100 26 1 0 -1.045643 -2.822624 -0.351331 27 1 0 -0.897084 -2.175475 1.281382 28 1 0 -3.876901 3.264900 -1.214896 29 1 0 -5.122482 2.145293 -1.751206 30 1 0 -5.069718 2.635992 -0.037249 31 1 0 -0.231847 0.684707 1.635471 32 1 0 0.306147 -0.681200 2.622761 33 1 0 1.367424 0.710862 2.392854 34 1 0 0.778424 -2.713653 -1.792151 35 1 0 -1.143690 -0.385268 -2.072802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5903157 0.2015909 0.1845257 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1440.6250289362 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70569360 A.U. after 11 cycles Convg = 0.3356D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000338636 RMS 0.000062046 Step number 37 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.87D+00 RLast= 4.63D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00004 0.00059 0.00257 0.00576 Eigenvalues --- 0.00804 0.01180 0.01299 0.01425 0.01457 Eigenvalues --- 0.01549 0.01698 0.01923 0.02018 0.02117 Eigenvalues --- 0.02169 0.02246 0.02418 0.02749 0.03277 Eigenvalues --- 0.03517 0.04087 0.04758 0.05452 0.05754 Eigenvalues --- 0.05963 0.06061 0.06901 0.07224 0.07391 Eigenvalues --- 0.07512 0.07728 0.09581 0.10179 0.10996 Eigenvalues --- 0.12628 0.13124 0.13637 0.15007 0.15779 Eigenvalues --- 0.15925 0.15996 0.16001 0.16043 0.16103 Eigenvalues --- 0.16116 0.16186 0.16310 0.16819 0.18038 Eigenvalues --- 0.21579 0.22239 0.22604 0.23015 0.23537 Eigenvalues --- 0.24164 0.24461 0.24932 0.25001 0.25280 Eigenvalues --- 0.26116 0.26946 0.27799 0.28850 0.32180 Eigenvalues --- 0.33398 0.33884 0.34266 0.34410 0.34435 Eigenvalues --- 0.34514 0.34530 0.34632 0.34657 0.34676 Eigenvalues --- 0.34705 0.34719 0.34788 0.34931 0.35367 Eigenvalues --- 0.35706 0.37828 0.40908 0.41190 0.42132 Eigenvalues --- 0.44008 0.44659 0.45023 0.48715 0.49594 Eigenvalues --- 0.50653 0.51351 0.52116 0.52840 0.55087 Eigenvalues --- 0.61189 0.61572 0.67270 0.732341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.60042 -0.45994 -0.14048 Cosine: 0.978 > 0.500 Length: 1.003 GDIIS step was calculated using 3 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.01997182 RMS(Int)= 0.00016977 Iteration 2 RMS(Cart)= 0.00021275 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30780 -0.00034 -0.00090 -0.00063 -0.00154 3.30626 R2 3.19892 -0.00006 -0.00010 -0.00014 -0.00023 3.19869 R3 2.66327 0.00014 0.00036 0.00006 0.00042 2.66369 R4 1.83237 0.00000 0.00000 -0.00001 -0.00000 1.83237 R5 2.60152 -0.00007 0.00018 -0.00050 -0.00031 2.60120 R6 1.91753 0.00003 0.00007 -0.00011 -0.00004 1.91749 R7 1.91099 0.00001 0.00004 -0.00020 -0.00015 1.91084 R8 2.82647 0.00004 0.00024 0.00089 0.00114 2.82761 R9 2.65005 -0.00016 -0.00042 -0.00007 -0.00049 2.64956 R10 2.50884 0.00015 0.00026 -0.00000 0.00026 2.50909 R11 2.52464 0.00012 0.00008 -0.00025 -0.00017 2.52446 R12 2.53537 -0.00009 -0.00006 0.00036 0.00029 2.53566 R13 2.55171 -0.00009 -0.00004 0.00039 0.00034 2.55205 R14 2.51125 0.00009 0.00004 -0.00020 -0.00016 2.51109 R15 2.90943 -0.00008 -0.00016 -0.00001 -0.00017 2.90926 R16 2.08369 -0.00001 -0.00009 0.00009 -0.00000 2.08369 R17 2.08231 -0.00001 0.00001 -0.00006 -0.00005 2.08226 R18 2.83419 0.00007 0.00022 -0.00014 0.00008 2.83427 R19 2.07004 0.00000 -0.00004 0.00008 0.00004 2.07008 R20 2.06801 -0.00002 -0.00009 -0.00012 -0.00020 2.06781 R21 2.84961 0.00001 0.00010 -0.00087 -0.00077 2.84884 R22 2.06888 -0.00001 -0.00009 -0.00011 -0.00020 2.06868 R23 2.06355 0.00003 -0.00012 0.00001 -0.00011 2.06344 R24 2.83530 0.00001 0.00004 -0.00001 0.00003 2.83534 R25 2.06914 0.00001 0.00002 -0.00015 -0.00013 2.06902 R26 2.07156 -0.00000 0.00001 0.00015 0.00017 2.07172 R27 2.06110 -0.00001 -0.00000 0.00002 0.00001 2.06112 R28 2.82888 0.00005 0.00008 -0.00000 0.00008 2.82896 R29 2.06800 -0.00003 -0.00004 0.00025 0.00020 2.06820 R30 2.07029 -0.00004 0.00003 -0.00043 -0.00040 2.06990 R31 2.06126 0.00003 -0.00003 -0.00005 -0.00009 2.06117 R32 2.67468 -0.00002 0.00004 -0.00010 -0.00006 2.67462 R33 2.59144 0.00007 0.00019 0.00060 0.00079 2.59223 R34 2.63847 -0.00005 -0.00006 0.00018 0.00013 2.63859 R35 2.04408 0.00000 0.00003 -0.00003 0.00000 2.04408 R36 2.06292 0.00005 0.00016 0.00015 0.00032 2.06324 A1 1.58877 0.00004 0.00020 0.00001 0.00022 1.58898 A2 1.90441 -0.00003 -0.00018 0.00003 -0.00015 1.90426 A3 1.96844 -0.00002 -0.00060 -0.00014 -0.00074 1.96770 A4 2.07229 0.00003 -0.00013 0.00045 0.00032 2.07261 A5 1.97450 -0.00000 -0.00050 0.00017 -0.00033 1.97417 A6 2.15956 0.00031 0.00027 0.00068 0.00095 2.16050 A7 2.12774 -0.00029 -0.00033 -0.00060 -0.00093 2.12682 A8 1.99566 -0.00002 0.00007 -0.00001 0.00006 1.99572 A9 2.06647 -0.00002 0.00000 0.00001 0.00002 2.06649 A10 2.02156 -0.00001 -0.00012 -0.00019 -0.00031 2.02125 A11 1.83875 -0.00001 -0.00012 -0.00005 -0.00017 1.83859 A12 1.95876 -0.00001 -0.00000 0.00003 0.00003 1.95879 A13 1.96143 -0.00001 -0.00018 0.00008 -0.00010 1.96133 A14 1.91501 0.00001 0.00013 -0.00012 0.00001 1.91502 A15 1.91402 0.00003 0.00015 0.00017 0.00033 1.91435 A16 1.87578 -0.00001 0.00002 -0.00011 -0.00008 1.87569 A17 1.98391 -0.00001 -0.00018 0.00034 0.00016 1.98407 A18 1.88937 0.00002 0.00030 -0.00036 -0.00006 1.88931 A19 1.89063 -0.00000 0.00002 0.00020 0.00021 1.89085 A20 1.92751 -0.00001 0.00004 0.00003 0.00007 1.92759 A21 1.91243 0.00000 -0.00014 0.00001 -0.00013 1.91230 A22 1.85518 0.00001 -0.00004 -0.00025 -0.00029 1.85489 A23 1.96236 0.00021 -0.00011 -0.00016 -0.00027 1.96209 A24 1.84409 -0.00007 0.00004 -0.00052 -0.00048 1.84361 A25 1.85316 0.00001 -0.00010 -0.00019 -0.00029 1.85287 A26 1.97777 -0.00012 -0.00017 0.00010 -0.00007 1.97770 A27 1.94375 -0.00005 0.00011 0.00059 0.00070 1.94445 A28 1.87474 0.00001 0.00025 0.00011 0.00036 1.87511 A29 1.92288 0.00001 0.00006 0.00013 0.00020 1.92308 A30 1.91584 -0.00001 0.00001 -0.00016 -0.00015 1.91569 A31 1.93336 -0.00000 -0.00003 0.00004 0.00001 1.93336 A32 1.86321 -0.00001 -0.00009 -0.00011 -0.00020 1.86301 A33 1.91976 -0.00001 0.00003 0.00077 0.00079 1.92056 A34 1.90745 0.00001 0.00001 -0.00068 -0.00067 1.90678 A35 1.94382 -0.00000 -0.00028 -0.00076 -0.00105 1.94277 A36 1.94958 0.00001 -0.00005 0.00162 0.00157 1.95116 A37 1.91916 0.00000 0.00023 -0.00023 0.00000 1.91917 A38 1.88106 -0.00000 -0.00002 -0.00090 -0.00092 1.88014 A39 1.88799 -0.00004 -0.00019 0.00008 -0.00011 1.88789 A40 1.87988 0.00003 0.00032 0.00017 0.00049 1.88036 A41 2.18541 -0.00001 0.00006 0.00016 0.00022 2.18563 A42 2.05659 -0.00001 -0.00012 0.00006 -0.00006 2.05653 A43 2.04107 0.00002 0.00006 -0.00023 -0.00017 2.04090 A44 2.02398 0.00006 -0.00003 -0.00040 -0.00043 2.02355 A45 2.14732 -0.00011 0.00004 0.00067 0.00071 2.14804 A46 2.11065 0.00004 -0.00004 -0.00027 -0.00031 2.11033 A47 2.10002 0.00004 -0.00001 -0.00020 -0.00021 2.09980 A48 1.92616 0.00007 0.00007 0.00017 0.00024 1.92640 A49 2.25683 -0.00011 -0.00007 0.00002 -0.00005 2.25678 A50 2.10867 0.00012 -0.00034 0.00075 0.00040 2.10907 A51 1.94901 -0.00004 -0.00007 -0.00028 -0.00035 1.94866 A52 2.22544 -0.00009 0.00042 -0.00042 -0.00001 2.22543 A53 2.14111 -0.00012 0.00049 0.00086 0.00135 2.14246 A54 2.13234 0.00012 -0.00049 -0.00107 -0.00155 2.13079 A55 2.00970 -0.00000 -0.00000 0.00020 0.00020 2.00989 A56 1.96516 -0.00005 -0.00028 0.00011 -0.00016 1.96500 A57 2.17248 0.00005 0.00027 -0.00017 0.00010 2.17258 A58 2.14553 -0.00000 0.00001 0.00006 0.00006 2.14560 A59 2.17004 -0.00000 0.00008 -0.00000 0.00008 2.17012 A60 2.01691 -0.00001 -0.00003 0.00042 0.00039 2.01730 A61 2.09613 0.00001 -0.00005 -0.00040 -0.00046 2.09567 D1 -3.12824 0.00000 0.00005 0.00021 0.00026 -3.12798 D2 -0.00515 -0.00001 -0.00046 -0.00042 -0.00088 -0.00603 D3 0.00413 -0.00001 0.00021 0.00005 0.00026 0.00439 D4 -3.13250 0.00001 0.00036 0.00021 0.00057 -3.13193 D5 3.14012 -0.00001 -0.00368 0.01111 0.00743 -3.13563 D6 1.05696 -0.00001 -0.00376 0.01127 0.00751 1.06447 D7 -1.05963 0.00001 -0.00366 0.01133 0.00767 -1.05196 D8 0.13958 0.00000 -0.00011 0.00009 -0.00001 0.13956 D9 -3.05502 -0.00001 -0.00077 0.00004 -0.00073 -3.05574 D10 2.50868 -0.00000 -0.00180 0.00072 -0.00107 2.50761 D11 -0.68592 -0.00002 -0.00245 0.00067 -0.00178 -0.68770 D12 1.24506 0.00004 -0.00050 -0.01255 -0.01305 1.23201 D13 -2.87235 -0.00002 -0.00075 -0.01288 -0.01363 -2.88599 D14 -0.88462 -0.00003 -0.00050 -0.01306 -0.01356 -0.89818 D15 -1.87260 0.00000 -0.00120 -0.01630 -0.01750 -1.89009 D16 0.29318 -0.00006 -0.00145 -0.01663 -0.01808 0.27510 D17 2.28091 -0.00007 -0.00120 -0.01681 -0.01800 2.26290 D18 0.03136 -0.00005 -0.00108 -0.00818 -0.00926 0.02210 D19 -3.12124 -0.00006 -0.00111 -0.00414 -0.00526 -3.12650 D20 -3.13253 -0.00002 -0.00043 -0.00469 -0.00513 -3.13766 D21 -0.00195 -0.00002 -0.00046 -0.00066 -0.00112 -0.00308 D22 3.11765 0.00006 0.00074 0.00377 0.00451 3.12215 D23 -0.02882 0.00004 0.00060 0.00360 0.00420 -0.02462 D24 -0.00210 0.00002 0.00010 0.00034 0.00044 -0.00166 D25 3.13462 0.00000 -0.00005 0.00017 0.00013 3.13475 D26 0.01908 0.00000 -0.00000 0.00047 0.00047 0.01956 D27 -3.13902 0.00000 0.00001 -0.00011 -0.00010 -3.13912 D28 3.13335 -0.00002 -0.00043 0.00080 0.00037 3.13372 D29 0.04355 -0.00000 0.00021 0.00082 0.00103 0.04459 D30 -0.04487 0.00000 -0.00016 -0.00126 -0.00142 -0.04630 D31 3.11310 0.00000 -0.00017 -0.00068 -0.00086 3.11225 D32 0.00816 -0.00001 0.00011 0.00078 0.00090 0.00905 D33 -3.11708 0.00000 0.00022 -0.00018 0.00003 -3.11705 D34 3.12635 0.00001 -0.00107 0.00089 -0.00018 3.12617 D35 -1.00841 -0.00000 -0.00091 0.00089 -0.00001 -1.00842 D36 0.99633 0.00001 -0.00079 0.00051 -0.00028 0.99606 D37 -1.04483 -0.00001 -0.00107 0.00083 -0.00024 -1.04507 D38 1.10360 -0.00002 -0.00091 0.00083 -0.00008 1.10352 D39 3.10834 -0.00000 -0.00079 0.00045 -0.00034 3.10800 D40 1.01170 0.00001 -0.00087 0.00073 -0.00014 1.01156 D41 -3.12306 -0.00000 -0.00071 0.00073 0.00002 -3.12304 D42 -1.11832 0.00001 -0.00059 0.00035 -0.00024 -1.11856 D43 1.45284 0.00000 0.00543 0.00196 0.00739 1.46023 D44 -1.66633 0.00001 0.00606 0.00271 0.00877 -1.65756 D45 -0.67456 -0.00001 0.00513 0.00216 0.00729 -0.66727 D46 2.48945 0.00000 0.00576 0.00292 0.00867 2.49813 D47 -2.71245 -0.00001 0.00523 0.00245 0.00768 -2.70477 D48 0.45156 0.00000 0.00586 0.00321 0.00906 0.46063 D49 -2.28772 -0.00004 0.00772 0.01381 0.02153 -2.26619 D50 0.84475 -0.00003 0.00774 0.01297 0.02071 0.86546 D51 1.90575 -0.00001 0.00788 0.01452 0.02240 1.92815 D52 -1.24498 -0.00001 0.00789 0.01369 0.02158 -1.22339 D53 -0.21028 0.00009 0.00759 0.01387 0.02146 -0.18883 D54 2.92218 0.00009 0.00760 0.01304 0.02064 2.94282 D55 2.22098 0.00001 0.00045 0.00985 0.01030 2.23128 D56 -0.93575 0.00001 0.00046 0.00932 0.00978 -0.92597 D57 -2.01523 0.00001 0.00039 0.00970 0.01009 -2.00514 D58 1.11123 0.00000 0.00040 0.00916 0.00957 1.12080 D59 0.09281 0.00001 0.00039 0.00877 0.00916 0.10197 D60 -3.06392 0.00001 0.00041 0.00823 0.00864 -3.05528 D61 -1.12173 -0.00005 0.00361 -0.03167 -0.02806 -1.14979 D62 2.03276 -0.00004 0.00365 -0.03640 -0.03275 2.00001 D63 0.98265 -0.00005 0.00336 -0.03224 -0.02888 0.95377 D64 -2.14604 -0.00004 0.00339 -0.03696 -0.03357 -2.17961 D65 3.06882 -0.00000 0.00388 -0.03113 -0.02725 3.04157 D66 -0.05987 0.00000 0.00391 -0.03586 -0.03194 -0.09182 D67 -0.02655 0.00002 0.00046 -0.00193 -0.00147 -0.02802 D68 3.12358 0.00001 0.00045 -0.00115 -0.00070 3.12288 D69 3.05949 0.00000 -0.00023 -0.00199 -0.00222 3.05727 D70 -0.07357 -0.00001 -0.00024 -0.00120 -0.00145 -0.07501 D71 0.00491 0.00002 0.00060 0.00067 0.00126 0.00617 D72 3.13458 0.00001 0.00056 0.00504 0.00560 3.14018 D73 3.12585 0.00001 0.00002 -0.00003 -0.00001 3.12584 D74 -0.02766 0.00001 -0.00002 0.00434 0.00432 -0.02334 D75 -3.08544 0.00000 0.00006 0.00115 0.00121 -3.08423 D76 0.03909 -0.00001 -0.00005 0.00216 0.00212 0.04121 D77 0.04766 0.00001 0.00008 0.00038 0.00046 0.04812 D78 -3.11099 -0.00000 -0.00003 0.00139 0.00136 -3.10963 Item Value Threshold Converged? Maximum Force 0.000339 0.002500 YES RMS Force 0.000062 0.001667 YES Maximum Displacement 0.092063 0.010000 NO RMS Displacement 0.019981 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.766331 0.000000 3 N 6.673916 8.624955 0.000000 4 N 2.520799 5.882681 4.183518 0.000000 5 N 6.962403 8.555689 2.304589 4.749874 0.000000 6 N 5.894048 7.845463 4.128457 4.276265 2.385311 7 C 3.578525 1.409563 7.540044 4.602061 7.405725 8 C 2.821210 2.346352 6.923006 3.758986 7.243813 9 C 3.960955 7.176914 2.984538 1.496305 3.790741 10 C 8.132461 9.216243 4.732217 6.378875 2.430492 11 C 4.044945 4.960902 3.798814 2.521702 4.514794 12 C 6.844019 8.397090 3.532014 4.939384 1.335887 13 C 6.066473 8.114397 1.376497 3.678037 1.341816 14 C 1.749600 3.713838 5.871205 2.294928 6.256990 15 C 2.571759 4.685736 4.502932 1.402087 5.049372 16 C 4.803840 7.415903 2.454446 2.496446 2.398959 17 C 1.692672 6.016115 5.385647 1.327756 5.780742 18 C 4.791212 7.330674 3.668927 3.023727 2.702149 19 H 5.421583 0.969649 9.158199 6.540776 8.870020 20 H 7.645415 9.308192 1.014692 5.174247 2.375850 21 H 6.650621 9.022409 1.011172 4.139543 3.157093 22 H 3.275247 2.092537 7.996625 4.721527 7.707142 23 H 3.990526 2.093694 6.896160 4.452647 6.559646 24 H 2.923496 2.551363 7.810096 4.385794 8.244701 25 H 3.704761 2.546463 6.705109 4.109261 7.209448 26 H 4.177452 7.954088 3.639625 2.078459 4.437117 27 H 4.519525 7.401316 2.567249 2.083453 4.013483 28 H 8.068305 8.714806 5.450799 6.580857 3.193822 29 H 8.641943 10.049533 5.361255 6.931328 3.116026 30 H 8.850461 9.701480 4.665949 6.949753 2.518590 31 H 4.608180 5.347058 3.309824 2.883811 3.592479 32 H 4.634693 5.873393 3.329913 2.818513 4.597041 33 H 4.400368 4.248271 4.702293 3.413899 5.343484 34 H 2.471478 7.021714 5.698018 2.120049 6.058649 35 H 4.124494 7.078631 4.594287 2.845622 3.793239 6 7 8 9 10 6 N 0.000000 7 C 6.557544 0.000000 8 C 6.667730 1.539512 0.000000 9 C 3.783677 5.906012 5.120959 0.000000 10 C 2.431197 8.107724 8.382281 5.710645 0.000000 11 C 4.861570 4.003266 3.233517 3.002080 6.230096 12 C 1.350487 7.201291 7.269800 4.211230 1.500395 13 C 2.754274 6.927511 6.514470 2.566067 3.665957 14 C 5.619979 2.544450 1.499830 3.721830 7.555510 15 C 4.759858 3.506596 2.595696 2.556989 6.606568 16 C 2.410091 6.124066 5.675339 1.507542 4.205295 17 C 4.857835 4.714465 3.919305 2.469635 7.162951 18 C 1.328812 5.981442 5.840007 2.541360 3.636536 19 H 8.043415 1.954949 3.212384 7.798435 9.284218 20 H 4.576673 8.279422 7.736149 3.990033 4.654347 21 H 4.728047 7.920130 7.138723 2.819828 5.568229 22 H 6.530177 1.102641 2.175228 6.079762 8.241533 23 H 5.775659 1.101886 2.174176 5.578853 7.139328 24 H 7.600250 2.150891 1.095439 5.812543 9.413764 25 H 6.982814 2.151151 1.094238 5.304382 8.489417 26 H 4.229114 6.653348 5.828179 1.094698 6.259132 27 H 4.560412 6.242787 5.294614 1.091925 6.197161 28 H 2.686628 7.670489 8.136957 6.147394 1.094876 29 H 2.756397 8.888891 9.166181 6.191193 1.096309 30 H 3.343794 8.667253 8.891305 6.185978 1.090696 31 H 4.034928 4.338115 3.917799 3.046683 5.189490 32 H 5.344146 4.992557 4.035309 2.920757 6.612354 33 H 5.681392 3.538881 2.815953 4.073639 6.888754 34 H 5.014211 5.708759 4.967144 2.729973 7.387895 35 H 2.052017 5.682791 5.571450 2.764607 4.481997 11 12 13 14 15 11 C 0.000000 12 C 4.992423 0.000000 13 C 3.666917 2.300054 0.000000 14 C 2.573604 6.304506 5.402518 0.000000 15 C 1.497020 5.274860 4.106989 1.371748 0.000000 16 C 3.302662 2.705145 1.415350 4.406933 3.216943 17 C 3.688718 5.765604 4.778127 2.456410 2.294273 18 C 4.050993 2.269835 2.373416 4.625723 3.717152 19 H 5.623795 8.598487 8.559660 4.466183 5.388080 20 H 4.552925 3.708335 2.001048 6.769061 5.407875 21 H 4.109905 4.303624 2.063066 5.996197 4.639203 22 H 4.672373 7.348799 7.248340 2.802329 3.886598 23 H 3.579097 6.320516 6.222347 2.786786 3.348794 24 H 4.160490 8.270997 7.446471 2.144097 3.390205 25 H 2.908775 7.396132 6.477091 2.132166 2.776772 26 H 4.036843 4.776482 3.254231 4.356977 3.384717 27 H 2.803863 4.724033 2.685526 4.016032 2.755207 28 H 6.314450 2.140928 4.331090 7.454937 6.655911 29 H 7.093319 2.136665 4.272385 8.253219 7.327150 30 H 6.499875 2.145143 3.858190 8.121268 7.089544 31 H 1.094446 4.026027 2.966906 3.255785 2.151710 32 H 1.095342 5.325188 3.585398 3.314499 2.158327 33 H 1.090724 5.777814 4.630793 2.707044 2.132027 34 H 4.625394 5.993993 5.060723 3.526389 3.315800 35 H 4.379131 3.247370 3.380982 4.311578 3.670003 16 17 18 19 20 16 C 0.000000 17 C 3.447454 0.000000 18 C 1.396284 3.600275 0.000000 19 H 7.890475 6.655498 7.667804 0.000000 20 H 3.309273 6.383913 4.371578 9.798090 0.000000 21 H 2.740854 5.262074 4.065809 9.628002 1.690430 22 H 6.292964 4.553756 5.955111 2.360380 8.780922 23 H 5.548753 4.787693 5.353551 2.357736 7.563491 24 H 6.532754 4.294410 6.703359 3.453454 8.657570 25 H 5.840642 4.547875 6.193935 3.447218 7.447223 26 H 2.185709 2.511020 2.965806 8.585254 4.608364 27 H 2.160255 3.183787 3.435354 8.090148 3.564981 28 H 4.684971 7.301126 3.938199 8.680669 5.443235 29 H 4.701737 7.591225 3.998047 10.103829 5.285132 30 H 4.705020 7.860356 4.411734 9.783720 4.361460 31 H 2.817349 4.092378 3.446606 5.861784 3.964562 32 H 3.428178 4.053822 4.473903 6.591667 4.076229 33 H 4.348566 4.424636 4.981078 4.931266 5.350643 34 H 3.691115 1.081681 3.751682 7.628202 6.690701 35 H 2.160909 3.012039 1.091819 7.410116 5.374298 21 22 23 24 25 21 H 0.000000 22 H 8.346287 0.000000 23 H 7.389995 1.777479 0.000000 24 H 7.931946 2.504060 3.065330 0.000000 25 H 6.942718 3.065967 2.509612 1.751940 0.000000 26 H 3.255207 6.698090 6.420940 6.393424 6.116872 27 H 2.214264 6.576812 5.933133 5.968360 5.270567 28 H 6.323688 7.771179 6.665943 9.172606 8.279985 29 H 6.093364 8.920042 7.960385 10.163035 9.354508 30 H 5.556464 8.915519 7.664532 9.950501 8.872791 31 H 3.861531 4.948903 3.658771 4.939087 3.675235 32 H 3.465875 5.671572 4.643969 4.830441 3.595775 33 H 5.057406 4.402729 3.163357 3.745359 2.191629 34 H 5.465264 5.436307 5.777076 5.265339 5.621318 35 H 4.859608 5.474454 5.197862 6.327561 6.104349 26 27 28 29 30 26 H 0.000000 27 H 1.762665 0.000000 28 H 6.763515 6.691846 0.000000 29 H 6.576552 6.759815 1.758470 0.000000 30 H 6.792434 6.505129 1.790753 1.783251 0.000000 31 H 4.137000 3.007277 5.262970 6.094384 5.435083 32 H 3.895056 2.332113 6.853131 7.452106 6.771301 33 H 5.084494 3.839048 6.849202 7.817356 7.108256 34 H 2.321396 3.533268 7.609192 7.671936 8.133045 35 H 2.967344 3.810417 4.636726 4.730837 5.355759 31 32 33 34 35 31 H 0.000000 32 H 1.768470 0.000000 33 H 1.769723 1.765612 0.000000 34 H 4.939448 4.876997 5.438728 0.000000 35 H 3.968657 4.900764 5.260744 3.051292 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.762186 -1.346844 -1.228094 2 8 0 4.637371 2.675060 0.511413 3 7 0 -3.018876 -0.971073 2.085405 4 7 0 0.530932 -1.497596 -0.064818 5 7 0 -3.669965 0.629181 0.560151 6 7 0 -2.693749 0.851015 -1.604913 7 6 0 3.590579 1.940029 -0.080892 8 6 0 3.573088 0.589049 0.657107 9 6 0 -0.875718 -1.911514 0.233403 10 6 0 -4.460589 2.378710 -0.930270 11 6 0 0.617143 0.109135 1.876821 12 6 0 -3.553573 1.221424 -0.631611 13 6 0 -2.862459 -0.405159 0.840407 14 6 0 2.499306 -0.343561 0.180955 15 6 0 1.239091 -0.546471 0.683327 16 6 0 -1.873360 -0.825752 -0.080462 17 6 0 1.206310 -1.999415 -1.091939 18 6 0 -1.877388 -0.153410 -1.304205 19 1 0 4.693663 3.545247 0.087356 20 1 0 -3.823360 -0.605510 2.584174 21 1 0 -2.913686 -1.972172 2.181335 22 1 0 3.755517 1.773359 -1.158311 23 1 0 2.613464 2.436856 0.031191 24 1 0 4.559303 0.125138 0.546861 25 1 0 3.442905 0.782452 1.726221 26 1 0 -1.040558 -2.829982 -0.338968 27 1 0 -0.896225 -2.177691 1.292190 28 1 0 -3.875178 3.240247 -1.267615 29 1 0 -5.138189 2.116337 -1.751191 30 1 0 -5.047746 2.646945 -0.051114 31 1 0 -0.229488 0.739771 1.588154 32 1 0 0.252776 -0.627054 2.601416 33 1 0 1.352187 0.736963 2.382016 34 1 0 0.795411 -2.746887 -1.757133 35 1 0 -1.167704 -0.434082 -2.085000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5892576 0.2022089 0.1848169 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1441.1331944238 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70571705 A.U. after 11 cycles Convg = 0.9745D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000458389 RMS 0.000093897 Step number 38 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.97D+00 RLast= 1.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00015 0.00064 0.00261 0.00547 Eigenvalues --- 0.00820 0.01149 0.01174 0.01411 0.01473 Eigenvalues --- 0.01567 0.01644 0.01920 0.02033 0.02123 Eigenvalues --- 0.02243 0.02351 0.02484 0.02746 0.03194 Eigenvalues --- 0.03495 0.04075 0.04754 0.05402 0.05729 Eigenvalues --- 0.05949 0.06119 0.07094 0.07236 0.07333 Eigenvalues --- 0.07519 0.07737 0.09577 0.10316 0.11046 Eigenvalues --- 0.12430 0.13156 0.13633 0.15360 0.15837 Eigenvalues --- 0.15921 0.15997 0.16020 0.16047 0.16107 Eigenvalues --- 0.16155 0.16186 0.16341 0.16969 0.17466 Eigenvalues --- 0.22179 0.22411 0.22853 0.23179 0.23891 Eigenvalues --- 0.24294 0.24796 0.24981 0.25093 0.25555 Eigenvalues --- 0.26125 0.26988 0.28417 0.29740 0.32198 Eigenvalues --- 0.32762 0.33944 0.34260 0.34403 0.34481 Eigenvalues --- 0.34493 0.34530 0.34618 0.34653 0.34680 Eigenvalues --- 0.34708 0.34725 0.34766 0.34925 0.35485 Eigenvalues --- 0.35695 0.37765 0.41064 0.41475 0.42324 Eigenvalues --- 0.43435 0.44078 0.44918 0.49503 0.50211 Eigenvalues --- 0.50647 0.51377 0.52111 0.52914 0.55202 Eigenvalues --- 0.61194 0.62126 0.65476 1.483621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.73419 0.50908 -0.24327 Cosine: 0.987 > 0.500 Length: 0.727 GDIIS step was calculated using 3 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.01339321 RMS(Int)= 0.00010620 Iteration 2 RMS(Cart)= 0.00012327 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30626 -0.00013 -0.00002 -0.00103 -0.00105 3.30521 R2 3.19869 -0.00003 0.00002 -0.00013 -0.00011 3.19857 R3 2.66369 0.00002 0.00006 0.00005 0.00011 2.66380 R4 1.83237 0.00000 0.00000 -0.00001 -0.00001 1.83236 R5 2.60120 0.00014 0.00016 -0.00056 -0.00039 2.60081 R6 1.91749 0.00007 0.00004 -0.00015 -0.00011 1.91738 R7 1.91084 0.00010 0.00006 -0.00024 -0.00018 1.91066 R8 2.82761 0.00011 -0.00027 0.00103 0.00075 2.82836 R9 2.64956 0.00009 -0.00008 -0.00027 -0.00035 2.64921 R10 2.50909 0.00013 0.00006 -0.00002 0.00004 2.50914 R11 2.52446 0.00020 0.00010 -0.00025 -0.00015 2.52431 R12 2.53566 -0.00012 -0.00013 0.00035 0.00022 2.53588 R13 2.55205 -0.00015 -0.00014 0.00042 0.00029 2.55234 R14 2.51109 0.00009 0.00009 -0.00022 -0.00013 2.51096 R15 2.90926 -0.00006 -0.00004 -0.00012 -0.00016 2.90909 R16 2.08369 -0.00002 -0.00004 0.00013 0.00009 2.08378 R17 2.08226 -0.00001 0.00002 -0.00005 -0.00003 2.08223 R18 2.83427 0.00007 0.00009 -0.00015 -0.00007 2.83420 R19 2.07008 -0.00002 -0.00003 0.00012 0.00009 2.07017 R20 2.06781 0.00010 0.00001 -0.00012 -0.00011 2.06770 R21 2.84884 0.00008 0.00028 -0.00114 -0.00086 2.84798 R22 2.06868 -0.00002 0.00002 -0.00008 -0.00005 2.06862 R23 2.06344 0.00002 -0.00000 0.00009 0.00009 2.06353 R24 2.83534 -0.00001 0.00001 -0.00004 -0.00002 2.83531 R25 2.06902 0.00001 0.00005 -0.00016 -0.00011 2.06891 R26 2.07172 -0.00001 -0.00005 0.00017 0.00012 2.07184 R27 2.06112 -0.00001 -0.00001 0.00003 0.00002 2.06114 R28 2.82896 0.00004 0.00002 -0.00005 -0.00003 2.82893 R29 2.06820 -0.00006 -0.00008 0.00024 0.00016 2.06836 R30 2.06990 -0.00006 0.00014 -0.00045 -0.00031 2.06959 R31 2.06117 0.00012 0.00001 -0.00007 -0.00006 2.06111 R32 2.67462 -0.00006 0.00005 -0.00013 -0.00009 2.67454 R33 2.59223 -0.00022 -0.00013 0.00089 0.00076 2.59299 R34 2.63859 -0.00002 -0.00008 0.00024 0.00016 2.63875 R35 2.04408 -0.00002 0.00001 -0.00006 -0.00004 2.04404 R36 2.06324 -0.00003 -0.00002 0.00015 0.00013 2.06337 A1 1.58898 -0.00001 0.00004 0.00002 0.00007 1.58905 A2 1.90426 -0.00002 -0.00004 0.00007 0.00003 1.90428 A3 1.96770 0.00004 -0.00005 -0.00019 -0.00024 1.96747 A4 2.07261 -0.00005 -0.00013 0.00049 0.00036 2.07297 A5 1.97417 0.00000 -0.00012 0.00023 0.00011 1.97428 A6 2.16050 0.00046 -0.00014 0.00083 0.00069 2.16119 A7 2.12682 -0.00037 0.00010 -0.00075 -0.00066 2.12616 A8 1.99572 -0.00009 0.00002 -0.00000 0.00002 1.99574 A9 2.06649 -0.00000 -0.00002 -0.00002 -0.00004 2.06645 A10 2.02125 0.00002 0.00005 -0.00014 -0.00009 2.02116 A11 1.83859 0.00003 -0.00001 -0.00006 -0.00007 1.83852 A12 1.95879 -0.00004 -0.00002 0.00007 0.00005 1.95884 A13 1.96133 -0.00000 -0.00006 0.00006 0.00000 1.96133 A14 1.91502 -0.00000 0.00006 -0.00014 -0.00007 1.91494 A15 1.91435 -0.00000 -0.00001 0.00027 0.00026 1.91461 A16 1.87569 0.00001 0.00003 -0.00019 -0.00016 1.87553 A17 1.98407 -0.00002 -0.00012 0.00064 0.00052 1.98459 A18 1.88931 0.00003 0.00016 -0.00058 -0.00043 1.88889 A19 1.89085 -0.00003 -0.00004 0.00040 0.00036 1.89121 A20 1.92759 -0.00003 -0.00001 -0.00003 -0.00004 1.92755 A21 1.91230 0.00002 -0.00003 -0.00007 -0.00010 1.91220 A22 1.85489 0.00003 0.00006 -0.00043 -0.00036 1.85453 A23 1.96209 0.00036 0.00007 0.00022 0.00029 1.96239 A24 1.84361 -0.00012 0.00017 -0.00063 -0.00046 1.84315 A25 1.85287 -0.00005 0.00008 -0.00016 -0.00008 1.85279 A26 1.97770 -0.00023 -0.00006 -0.00009 -0.00015 1.97755 A27 1.94445 0.00002 -0.00023 0.00053 0.00029 1.94474 A28 1.87511 -0.00000 -0.00000 0.00007 0.00007 1.87517 A29 1.92308 0.00001 -0.00004 0.00014 0.00011 1.92319 A30 1.91569 -0.00003 0.00006 -0.00016 -0.00010 1.91558 A31 1.93336 0.00001 -0.00002 0.00004 0.00002 1.93339 A32 1.86301 0.00001 0.00002 -0.00009 -0.00008 1.86294 A33 1.92056 -0.00002 -0.00025 0.00082 0.00057 1.92113 A34 1.90678 0.00001 0.00023 -0.00076 -0.00053 1.90625 A35 1.94277 0.00008 0.00016 -0.00077 -0.00061 1.94216 A36 1.95116 0.00002 -0.00051 0.00179 0.00129 1.95244 A37 1.91917 -0.00008 0.00013 -0.00026 -0.00013 1.91903 A38 1.88014 -0.00003 0.00028 -0.00110 -0.00081 1.87932 A39 1.88789 -0.00004 -0.00007 0.00011 0.00005 1.88793 A40 1.88036 0.00005 0.00001 0.00019 0.00020 1.88057 A41 2.18563 -0.00005 -0.00004 0.00013 0.00009 2.18572 A42 2.05653 0.00001 -0.00004 0.00010 0.00006 2.05659 A43 2.04090 0.00004 0.00008 -0.00024 -0.00016 2.04074 A44 2.02355 0.00008 0.00014 -0.00037 -0.00022 2.02333 A45 2.14804 -0.00014 -0.00024 0.00059 0.00035 2.14839 A46 2.11033 0.00006 0.00009 -0.00023 -0.00014 2.11019 A47 2.09980 0.00014 0.00009 0.00029 0.00038 2.10018 A48 1.92640 0.00011 -0.00003 0.00022 0.00019 1.92659 A49 2.25678 -0.00024 -0.00005 -0.00051 -0.00057 2.25622 A50 2.10907 0.00045 -0.00029 0.00105 0.00075 2.10982 A51 1.94866 0.00000 0.00006 -0.00036 -0.00030 1.94836 A52 2.22543 -0.00045 0.00022 -0.00066 -0.00044 2.22499 A53 2.14246 -0.00001 -0.00031 0.00059 0.00028 2.14274 A54 2.13079 0.00004 0.00037 -0.00078 -0.00042 2.13037 A55 2.00989 -0.00003 -0.00006 0.00019 0.00013 2.01003 A56 1.96500 -0.00001 -0.00010 0.00012 0.00002 1.96501 A57 2.17258 0.00003 0.00011 -0.00027 -0.00016 2.17242 A58 2.14560 -0.00002 -0.00001 0.00016 0.00014 2.14574 A59 2.17012 0.00000 -0.00000 -0.00007 -0.00007 2.17005 A60 2.01730 -0.00002 -0.00014 0.00047 0.00033 2.01763 A61 2.09567 0.00001 0.00013 -0.00038 -0.00025 2.09542 D1 -3.12798 0.00002 -0.00009 -0.00025 -0.00034 -3.12832 D2 -0.00603 0.00001 0.00003 -0.00058 -0.00055 -0.00658 D3 0.00439 -0.00001 0.00001 -0.00002 -0.00001 0.00438 D4 -3.13193 0.00002 -0.00002 0.00023 0.00021 -3.13172 D5 -3.13563 -0.00003 -0.00382 0.01319 0.00937 -3.12626 D6 1.06447 -0.00003 -0.00388 0.01335 0.00948 1.07394 D7 -1.05196 -0.00002 -0.00386 0.01351 0.00964 -1.04232 D8 0.13956 0.00000 -0.00011 -0.00048 -0.00059 0.13897 D9 -3.05574 0.00001 -0.00022 -0.00050 -0.00072 -3.05647 D10 2.50761 -0.00001 -0.00051 0.00022 -0.00029 2.50732 D11 -0.68770 -0.00000 -0.00062 0.00020 -0.00042 -0.68813 D12 1.23201 0.00014 0.00382 -0.01323 -0.00942 1.22259 D13 -2.88599 -0.00001 0.00390 -0.01364 -0.00974 -2.89572 D14 -0.89818 -0.00008 0.00401 -0.01391 -0.00990 -0.90808 D15 -1.89009 0.00008 0.00474 -0.01821 -0.01348 -1.90357 D16 0.27510 -0.00006 0.00482 -0.01862 -0.01380 0.26130 D17 2.26290 -0.00013 0.00493 -0.01889 -0.01396 2.24894 D18 0.02210 -0.00002 0.00219 -0.00962 -0.00743 0.01467 D19 -3.12650 -0.00004 0.00094 -0.00571 -0.00477 -3.13127 D20 -3.13766 0.00003 0.00133 -0.00498 -0.00365 -3.14131 D21 -0.00308 0.00001 0.00008 -0.00108 -0.00100 -0.00407 D22 3.12215 0.00006 -0.00090 0.00518 0.00428 3.12643 D23 -0.02462 0.00004 -0.00086 0.00492 0.00406 -0.02055 D24 -0.00166 0.00000 -0.00006 0.00063 0.00057 -0.00109 D25 3.13475 -0.00002 -0.00002 0.00037 0.00035 3.13511 D26 0.01956 0.00000 -0.00014 0.00083 0.00069 0.02025 D27 -3.13912 -0.00001 0.00006 0.00018 0.00024 -3.13888 D28 3.13372 -0.00002 -0.00035 0.00101 0.00067 3.13438 D29 0.04459 -0.00002 -0.00023 0.00101 0.00078 0.04537 D30 -0.04630 0.00003 0.00035 -0.00182 -0.00147 -0.04777 D31 3.11225 0.00004 0.00015 -0.00117 -0.00102 3.11122 D32 0.00905 -0.00004 -0.00020 0.00100 0.00080 0.00985 D33 -3.11705 -0.00000 0.00010 -0.00061 -0.00051 -3.11756 D34 3.12617 0.00003 -0.00042 0.00098 0.00056 3.12673 D35 -1.00842 0.00000 -0.00040 0.00095 0.00054 -1.00788 D36 0.99606 0.00003 -0.00027 0.00036 0.00009 0.99614 D37 -1.04507 -0.00000 -0.00041 0.00096 0.00054 -1.04452 D38 1.10352 -0.00003 -0.00039 0.00092 0.00053 1.10405 D39 3.10800 0.00000 -0.00026 0.00033 0.00007 3.10807 D40 1.01156 0.00001 -0.00034 0.00080 0.00046 1.01201 D41 -3.12304 -0.00001 -0.00032 0.00076 0.00044 -3.12260 D42 -1.11856 0.00002 -0.00019 0.00017 -0.00002 -1.11858 D43 1.46023 0.00001 0.00016 0.00270 0.00286 1.46309 D44 -1.65756 0.00001 0.00001 0.00308 0.00310 -1.65446 D45 -0.66727 0.00000 0.00005 0.00303 0.00308 -0.66419 D46 2.49813 0.00001 -0.00010 0.00341 0.00331 2.50144 D47 -2.70477 -0.00003 0.00000 0.00360 0.00360 -2.70117 D48 0.46063 -0.00003 -0.00015 0.00399 0.00384 0.46446 D49 -2.26619 -0.00009 -0.00392 0.01403 0.01010 -2.25608 D50 0.86546 -0.00007 -0.00366 0.01351 0.00985 0.87531 D51 1.92815 -0.00004 -0.00415 0.01475 0.01060 1.93875 D52 -1.22339 -0.00002 -0.00389 0.01424 0.01035 -1.21305 D53 -0.18883 0.00011 -0.00393 0.01434 0.01041 -0.17842 D54 2.94282 0.00013 -0.00367 0.01382 0.01015 2.95297 D55 2.23128 0.00001 -0.00322 0.01023 0.00702 2.23830 D56 -0.92597 -0.00000 -0.00303 0.00964 0.00661 -0.91936 D57 -2.00514 0.00001 -0.00318 0.01010 0.00692 -1.99821 D58 1.12080 0.00000 -0.00299 0.00951 0.00651 1.12731 D59 0.10197 0.00002 -0.00287 0.00908 0.00621 0.10818 D60 -3.05528 0.00001 -0.00268 0.00848 0.00580 -3.04949 D61 -1.14979 -0.00009 0.01055 -0.03465 -0.02410 -1.17389 D62 2.00001 -0.00007 0.01202 -0.03923 -0.02721 1.97280 D63 0.95377 -0.00006 0.01067 -0.03535 -0.02468 0.92910 D64 -2.17961 -0.00004 0.01214 -0.03993 -0.02779 -2.20740 D65 3.04157 -0.00004 0.01045 -0.03413 -0.02368 3.01789 D66 -0.09182 -0.00002 0.01192 -0.03871 -0.02679 -0.11861 D67 -0.02802 0.00001 0.00071 -0.00214 -0.00143 -0.02945 D68 3.12288 -0.00000 0.00046 -0.00165 -0.00119 3.12169 D69 3.05727 0.00002 0.00060 -0.00217 -0.00157 3.05570 D70 -0.07501 0.00000 0.00035 -0.00168 -0.00133 -0.07635 D71 0.00617 -0.00001 -0.00007 0.00101 0.00094 0.00711 D72 3.14018 -0.00003 -0.00143 0.00525 0.00382 -3.13919 D73 3.12584 -0.00001 0.00007 0.00066 0.00073 3.12657 D74 -0.02334 -0.00003 -0.00129 0.00490 0.00361 -0.01973 D75 -3.08423 0.00001 -0.00037 0.00112 0.00075 -3.08348 D76 0.04121 -0.00003 -0.00069 0.00280 0.00212 0.04333 D77 0.04812 0.00003 -0.00013 0.00064 0.00052 0.04863 D78 -3.10963 -0.00001 -0.00044 0.00233 0.00188 -3.10774 Item Value Threshold Converged? Maximum Force 0.000458 0.002500 YES RMS Force 0.000094 0.001667 YES Maximum Displacement 0.081171 0.010000 NO RMS Displacement 0.013402 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.767494 0.000000 3 N 6.668613 8.613377 0.000000 4 N 2.520780 5.882641 4.178496 0.000000 5 N 6.965233 8.547146 2.304347 4.746817 0.000000 6 N 5.909103 7.851228 4.128359 4.278590 2.385431 7 C 3.580563 1.409622 7.531050 4.602064 7.399808 8 C 2.820987 2.346265 6.909564 3.758759 7.234055 9 C 3.961141 7.178389 2.984911 1.496703 3.790394 10 C 8.141703 9.210805 4.731944 6.377448 2.430459 11 C 4.044756 4.957198 3.781669 2.522065 4.489601 12 C 6.852730 8.393984 3.531702 4.938429 1.335808 13 C 6.067069 8.107615 1.376288 3.674840 1.341930 14 C 1.749042 3.714011 5.860864 2.294873 6.250651 15 C 2.571749 4.685160 4.491493 1.401901 5.038267 16 C 4.809178 7.416601 2.454458 2.496641 2.398923 17 C 1.692612 6.016763 5.383792 1.327779 5.785272 18 C 4.805809 7.338276 3.668966 3.027557 2.702252 19 H 5.425837 0.969643 9.144546 6.539951 8.859072 20 H 7.639413 9.292740 1.014633 5.168661 2.375169 21 H 6.646118 9.013506 1.011077 4.136615 3.156904 22 H 3.278179 2.092661 7.990910 4.721473 7.706120 23 H 3.993497 2.093735 6.889511 4.453064 6.553981 24 H 2.922503 2.550633 7.795940 4.385936 8.235734 25 H 3.703666 2.546675 6.687701 4.108802 7.194591 26 H 4.175426 7.953786 3.646239 2.078430 4.439491 27 H 4.516576 7.405984 2.566286 2.083772 4.013252 28 H 8.076376 8.711734 5.453176 6.578694 3.195897 29 H 8.659051 10.051817 5.357903 6.933675 3.113505 30 H 8.853885 9.685777 4.666112 6.945463 2.518946 31 H 4.603237 5.320635 3.328244 2.893260 3.584144 32 H 4.639672 5.882311 3.276105 2.811521 4.537083 33 H 4.400101 4.253205 4.682888 3.412989 5.327303 34 H 2.471305 7.022551 5.700341 2.120132 6.068627 35 H 4.147059 7.094998 4.594244 2.853631 3.793426 6 7 8 9 10 6 N 0.000000 7 C 6.564503 0.000000 8 C 6.671846 1.539427 0.000000 9 C 3.782997 5.907665 5.121557 0.000000 10 C 2.431193 8.104962 8.376100 5.709934 0.000000 11 C 4.844428 3.998358 3.232670 3.003855 6.203160 12 C 1.350638 7.200302 7.265439 4.210578 1.500383 13 C 2.754400 6.922745 6.505953 2.565820 3.666008 14 C 5.625322 2.544779 1.499795 3.722533 7.552757 15 C 4.757311 3.505645 2.595675 2.557651 6.596955 16 C 2.410061 6.125752 5.674617 1.507085 4.205128 17 C 4.870269 4.715575 3.919035 2.469561 7.171754 18 C 1.328741 5.989868 5.846407 2.540738 3.636432 19 H 8.047687 1.955014 3.212262 7.798569 9.276256 20 H 4.576149 8.267422 7.719450 3.990335 4.653608 21 H 4.727978 7.913578 7.128153 2.821401 5.567970 22 H 6.541594 1.102687 2.175133 6.081412 8.245030 23 H 5.780863 1.101869 2.174277 5.581444 7.135001 24 H 7.606299 2.150533 1.095486 5.813014 9.409407 25 H 6.982646 2.151301 1.094182 5.304628 8.477358 26 H 4.225454 6.652618 5.828252 1.094669 6.258656 27 H 4.560828 6.247559 5.296981 1.091971 6.197299 28 H 2.684199 7.669129 8.132561 6.146235 1.094819 29 H 2.758924 8.893750 9.166832 6.191064 1.096371 30 H 3.343678 8.655542 8.876513 6.185214 1.090707 31 H 4.019133 4.311530 3.901139 3.069872 5.165159 32 H 5.299397 4.997031 4.048335 2.903224 6.554550 33 H 5.679934 3.544679 2.817170 4.073458 6.876384 34 H 5.030489 5.710138 4.966813 2.729584 7.402763 35 H 2.052223 5.699500 5.586918 2.763734 4.482182 11 12 13 14 15 11 C 0.000000 12 C 4.968466 0.000000 13 C 3.647307 2.300057 0.000000 14 C 2.573665 6.302854 5.396493 0.000000 15 C 1.497003 5.266626 4.097323 1.372149 0.000000 16 C 3.291532 2.705004 1.415303 4.407371 3.213317 17 C 3.688922 5.774047 4.780624 2.456044 2.294150 18 C 4.040013 2.269838 2.373549 4.632972 3.717601 19 H 5.614817 8.593204 8.550871 4.466414 5.385488 20 H 4.531949 3.707565 2.000666 6.756637 5.394476 21 H 4.100294 4.303373 2.063011 5.988283 4.631340 22 H 4.666987 7.353010 7.247120 2.802489 3.885363 23 H 3.571989 6.318519 6.218609 2.787657 3.347658 24 H 4.161664 8.268180 7.438242 2.144074 3.390992 25 H 2.909511 7.386714 6.464643 2.132019 2.776988 26 H 4.040577 4.775945 3.257514 4.356873 3.385674 27 H 2.815997 4.724094 2.684823 4.017625 2.759496 28 H 6.290111 2.140951 4.332667 7.452898 6.647316 29 H 7.069282 2.136626 4.270624 8.256652 7.321798 30 H 6.467411 2.145158 3.858538 8.111838 7.074817 31 H 1.094530 4.008472 2.973255 3.247041 2.151329 32 H 1.095178 5.269867 3.530106 3.322857 2.159094 33 H 1.090691 5.767502 4.616664 2.707818 2.131890 34 H 4.625769 6.007707 5.067562 3.525956 3.315681 35 H 4.375755 3.247616 3.381035 4.327000 3.677366 16 17 18 19 20 16 C 0.000000 17 C 3.453111 0.000000 18 C 1.396368 3.612803 0.000000 19 H 7.889578 6.657496 7.674059 0.000000 20 H 3.309074 6.382130 4.371285 9.780203 0.000000 21 H 2.741341 5.260897 4.066081 9.617293 1.690361 22 H 6.296855 4.555229 5.966502 2.363811 8.773104 23 H 5.550746 4.789684 5.360710 2.354492 7.553849 24 H 6.532616 4.293967 6.711247 3.454887 8.640108 25 H 5.837367 4.546986 6.197121 3.445222 7.425540 26 H 2.185178 2.508489 2.961059 8.583644 4.615453 27 H 2.160094 3.179764 3.435778 8.093410 3.563992 28 H 4.684610 7.307753 3.936271 8.674901 5.445850 29 H 4.701842 7.606001 3.999921 10.104430 5.280260 30 H 4.704837 7.865785 4.411519 9.764704 4.361496 31 H 2.825948 4.097075 3.441374 5.827665 3.977013 32 H 3.387959 4.051110 4.437305 6.593091 4.019397 33 H 4.344256 4.423813 4.982854 4.933066 5.326993 34 H 3.699321 1.081659 3.766552 7.630993 6.693986 35 H 2.160891 3.029848 1.091888 7.425703 5.373963 21 22 23 24 25 21 H 0.000000 22 H 8.342367 0.000000 23 H 7.385813 1.777397 0.000000 24 H 7.920444 2.503806 3.065194 0.000000 25 H 6.928804 3.066049 2.510028 1.751696 0.000000 26 H 3.264651 6.696342 6.420562 6.393890 6.117716 27 H 2.211729 6.580694 5.940433 5.969012 5.273470 28 H 6.325473 7.774833 6.663165 9.169753 8.271116 29 H 6.089974 8.932266 7.962820 10.166247 9.348216 30 H 5.557161 8.910706 7.651681 9.937191 8.851390 31 H 3.888090 4.922569 3.628020 4.925472 3.661140 32 H 3.424680 5.673839 4.641625 4.848738 3.612934 33 H 5.041053 4.408456 3.172215 3.744688 2.191091 34 H 5.467503 5.438175 5.779505 5.264661 5.620284 35 H 4.859647 5.493613 5.212288 6.344883 6.116833 26 27 28 29 30 26 H 0.000000 27 H 1.762722 0.000000 28 H 6.760252 6.693909 0.000000 29 H 6.576533 6.758388 1.758423 0.000000 30 H 6.794193 6.505028 1.791072 1.782975 0.000000 31 H 4.158721 3.047990 5.235320 6.073394 5.408571 32 H 3.885539 2.325297 6.801346 7.395517 6.707412 33 H 5.084962 3.842516 6.842607 7.807913 7.087282 34 H 2.317295 3.526977 7.620446 7.693135 8.145826 35 H 2.958518 3.810874 4.634370 4.733852 5.355706 31 32 33 34 35 31 H 0.000000 32 H 1.767880 0.000000 33 H 1.769793 1.765583 0.000000 34 H 4.947197 4.872026 5.437731 0.000000 35 H 3.965582 4.876542 5.270500 3.068945 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.770233 -1.360169 -1.210444 2 8 0 4.632598 2.683019 0.496375 3 7 0 -3.008265 -0.957855 2.093720 4 7 0 0.531774 -1.497855 -0.059499 5 7 0 -3.664650 0.632348 0.560609 6 7 0 -2.701081 0.835488 -1.612074 7 6 0 3.588892 1.941888 -0.093911 8 6 0 3.568686 0.597986 0.656658 9 6 0 -0.875104 -1.913435 0.237330 10 6 0 -4.460469 2.372156 -0.938347 11 6 0 0.604073 0.136422 1.860064 12 6 0 -3.554099 1.215287 -0.636196 13 6 0 -2.857317 -0.401417 0.844015 14 6 0 2.498359 -0.340480 0.184356 15 6 0 1.234516 -0.537171 0.681153 16 6 0 -1.873810 -0.830024 -0.079075 17 6 0 1.213793 -2.011652 -1.076288 18 6 0 -1.884194 -0.167461 -1.308200 19 1 0 4.684953 3.552415 0.070209 20 1 0 -3.809210 -0.586711 2.593938 21 1 0 -2.904648 -1.958320 2.196728 22 1 0 3.758947 1.765081 -1.168964 23 1 0 2.611082 2.439353 0.008705 24 1 0 4.556004 0.134224 0.555579 25 1 0 3.433368 0.800980 1.723295 26 1 0 -1.037511 -2.832607 -0.334550 27 1 0 -0.896548 -2.178789 1.296352 28 1 0 -3.876096 3.227580 -1.292448 29 1 0 -5.148111 2.102409 -1.748541 30 1 0 -5.037360 2.652349 -0.056117 31 1 0 -0.223734 0.782974 1.552325 32 1 0 0.210166 -0.587694 2.581111 33 1 0 1.342356 0.751479 2.376059 34 1 0 0.807554 -2.767313 -1.735024 35 1 0 -1.180141 -0.456333 -2.091196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5892415 0.2024331 0.1847885 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1441.3291967485 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70573256 A.U. after 11 cycles Convg = 0.2619D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000558867 RMS 0.000115005 Step number 39 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 7.90D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.24896 -0.00001 0.00000 0.00030 0.00262 Eigenvalues --- 0.00542 0.00699 0.01169 0.01331 0.01431 Eigenvalues --- 0.01463 0.01619 0.01904 0.02023 0.02087 Eigenvalues --- 0.02205 0.02254 0.02357 0.02759 0.02970 Eigenvalues --- 0.03362 0.04013 0.04654 0.04717 0.05656 Eigenvalues --- 0.05908 0.06160 0.06384 0.07157 0.07338 Eigenvalues --- 0.07492 0.07740 0.07774 0.09673 0.10366 Eigenvalues --- 0.11171 0.13055 0.13617 0.14359 0.15749 Eigenvalues --- 0.15892 0.15981 0.16010 0.16020 0.16084 Eigenvalues --- 0.16113 0.16188 0.16397 0.16523 0.17026 Eigenvalues --- 0.20745 0.21989 0.22454 0.23064 0.23381 Eigenvalues --- 0.24184 0.24600 0.24951 0.25055 0.25585 Eigenvalues --- 0.26357 0.27146 0.28471 0.28673 0.31833 Eigenvalues --- 0.33534 0.33979 0.34243 0.34367 0.34419 Eigenvalues --- 0.34487 0.34521 0.34564 0.34660 0.34678 Eigenvalues --- 0.34702 0.34720 0.34821 0.34907 0.35595 Eigenvalues --- 0.36449 0.37225 0.38893 0.40949 0.41898 Eigenvalues --- 0.43033 0.44096 0.45258 0.48856 0.50584 Eigenvalues --- 0.51295 0.51866 0.52292 0.53937 0.55199 Eigenvalues --- 0.59960 0.61288 0.62681 2.482211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.248962 Eigenvector: 1 R1 0.19118 R2 -0.01412 R3 0.01117 R4 0.00201 R5 0.14921 R6 0.06163 R7 0.05997 R8 -0.08373 R9 0.09225 R10 0.04627 R11 0.02284 R12 -0.01699 R13 -0.05223 R14 0.02315 R15 0.06732 R16 -0.03747 R17 -0.01283 R18 0.02111 R19 -0.02246 R20 0.00450 R21 0.20021 R22 -0.02413 R23 -0.08678 R24 0.02774 R25 0.00995 R26 -0.00829 R27 -0.00494 R28 0.05643 R29 0.03262 R30 0.00813 R31 0.03936 R32 0.02548 R33 -0.25174 R34 -0.05312 R35 0.02366 R36 0.01192 A1 0.03037 A2 -0.04391 A3 0.02218 A4 -0.02086 A5 -0.03942 A6 -0.17098 A7 0.13612 A8 0.03418 A9 0.01537 A10 -0.03347 A11 0.01138 A12 -0.03459 A13 0.01686 A14 -0.00616 A15 -0.02296 A16 0.03346 A17 -0.17521 A18 0.11749 A19 -0.06307 A20 0.01403 A21 0.08811 A22 0.03048 A23 -0.23944 A24 0.10574 A25 -0.05325 A26 0.10000 A27 0.11615 A28 -0.03317 A29 0.01055 A30 -0.00991 A31 0.00020 A32 0.00066 A33 -0.02230 A34 0.02091 A35 -0.04391 A36 -0.00060 A37 0.03594 A38 -0.00252 A39 -0.03321 A40 0.04505 A41 0.01237 A42 -0.03601 A43 0.02360 A44 -0.00205 A45 0.02471 A46 -0.02445 A47 -0.24697 A48 -0.02799 A49 0.27394 A50 -0.18650 A51 0.04526 A52 0.14154 A53 0.20728 A54 -0.20097 A55 -0.00676 A56 -0.08164 A57 0.09004 A58 -0.00835 A59 0.04108 A60 -0.02333 A61 -0.01968 D1 0.05788 D2 0.01242 D3 0.01844 D4 0.00928 D5 -0.08490 D6 -0.06571 D7 -0.09636 D8 0.06247 D9 0.02376 D10 0.00098 D11 -0.03773 D12 -0.07785 D13 -0.02820 D14 -0.04213 D15 -0.02211 D16 0.02755 D17 0.01362 D18 0.03849 D19 0.10608 D20 -0.01250 D21 0.05508 D22 -0.09839 D23 -0.08903 D24 -0.04574 D25 -0.03638 D26 -0.03665 D27 -0.03993 D28 -0.06263 D29 -0.02645 D30 0.08288 D31 0.08667 D32 -0.06899 D33 0.08899 D34 0.01777 D35 0.00360 D36 0.06765 D37 -0.02004 D38 -0.03421 D39 0.02984 D40 0.00339 D41 -0.01079 D42 0.05327 D43 0.03737 D44 0.09806 D45 -0.00156 D46 0.05913 D47 -0.09939 D48 -0.03870 D49 0.12513 D50 0.06929 D51 0.09002 D52 0.03417 D53 -0.02506 D54 -0.08091 D55 -0.00228 D56 -0.00533 D57 -0.00115 D58 -0.00421 D59 0.01859 D60 0.01554 D61 0.00881 D62 -0.06990 D63 -0.02535 D64 -0.10406 D65 0.05491 D66 -0.02380 D67 0.02448 D68 0.07794 D69 -0.01533 D70 0.03813 D71 -0.03919 D72 0.03287 D73 -0.09804 D74 -0.02598 D75 0.06390 D76 -0.10070 D77 0.01331 D78 -0.15129 Eigenvalue 2 out of range, new value = 0.000100 Eigenvector: 1 R1 -0.00923 R2 -0.00142 R3 0.00186 R4 -0.00009 R5 -0.00158 R6 0.00023 R7 -0.00041 R8 -0.00898 R9 -0.00331 R10 0.00319 R11 -0.00081 R12 -0.00121 R13 -0.00077 R14 0.00199 R15 0.00100 R16 -0.00278 R17 0.00089 R18 0.00213 R19 -0.00099 R20 0.00027 R21 0.00533 R22 0.00076 R23 0.00178 R24 0.00147 R25 0.00038 R26 0.00003 R27 0.00039 R28 -0.00079 R29 0.00157 R30 0.00037 R31 0.00086 R32 0.00215 R33 -0.00044 R34 -0.00176 R35 0.00054 R36 0.00058 A1 0.00223 A2 -0.00291 A3 0.01457 A4 0.01568 A5 0.01278 A6 0.00150 A7 -0.00154 A8 0.00014 A9 -0.00152 A10 0.00015 A11 -0.00269 A12 0.00229 A13 0.00011 A14 -0.00303 A15 0.00223 A16 0.00096 A17 -0.00855 A18 -0.00035 A19 0.00664 A20 0.00512 A21 -0.00049 A22 -0.00192 A23 0.00656 A24 0.00100 A25 0.00094 A26 0.00431 A27 -0.01219 A28 -0.00038 A29 -0.00055 A30 0.00185 A31 0.00014 A32 -0.00131 A33 -0.00131 A34 0.00117 A35 -0.00257 A36 0.00114 A37 -0.00104 A38 -0.00055 A39 0.00039 A40 0.00280 A41 0.00186 A42 -0.00137 A43 -0.00040 A44 0.00122 A45 -0.00189 A46 0.00071 A47 0.00220 A48 0.00096 A49 -0.00361 A50 0.00333 A51 -0.00027 A52 -0.00300 A53 -0.01680 A54 0.01631 A55 0.00058 A56 -0.00306 A57 0.00357 A58 -0.00050 A59 -0.00155 A60 -0.00196 A61 0.00319 D1 0.02058 D2 -0.00103 D3 0.00460 D4 0.00249 D5 -0.01225 D6 -0.00816 D7 -0.01117 D8 0.00110 D9 0.00215 D10 0.05785 D11 0.05890 D12 -0.01577 D13 -0.00568 D14 -0.00526 D15 -0.02362 D16 -0.01352 D17 -0.01310 D18 -0.01617 D19 -0.00105 D20 -0.00887 D21 0.00625 D22 0.00010 D23 0.00219 D24 -0.00707 D25 -0.00497 D26 0.00288 D27 0.00957 D28 -0.00680 D29 -0.00774 D30 0.00883 D31 0.00220 D32 -0.01634 D33 0.01065 D34 0.01519 D35 0.01570 D36 0.01669 D37 0.01472 D38 0.01524 D39 0.01623 D40 0.01543 D41 0.01594 D42 0.01694 D43 0.33829 D44 0.36438 D45 0.34100 D46 0.36709 D47 0.34064 D48 0.36672 D49 -0.18670 D50 -0.17571 D51 -0.19591 D52 -0.18492 D53 -0.18947 D54 -0.17848 D55 -0.02676 D56 -0.02061 D57 -0.02758 D58 -0.02143 D59 -0.02482 D60 -0.01867 D61 -0.05552 D62 -0.07324 D63 -0.05724 D64 -0.07495 D65 -0.05368 D66 -0.07139 D67 0.01023 D68 -0.00016 D69 0.01134 D70 0.00096 D71 -0.00257 D72 0.01380 D73 -0.02657 D74 -0.01020 D75 0.00160 D76 -0.02656 D77 0.01170 D78 -0.01646 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.94151 0.69057 -0.63207 Cosine: 0.898 > 0.500 Length: 1.479 GDIIS step was calculated using 3 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.03754225 RMS(Int)= 0.00060638 Iteration 2 RMS(Cart)= 0.00074500 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30521 0.00001 -0.00091 -0.00373 -0.00465 3.30056 R2 3.19857 -0.00003 -0.00014 -0.00006 -0.00020 3.19837 R3 2.66380 -0.00001 0.00026 0.00035 0.00061 2.66441 R4 1.83236 0.00000 -0.00000 -0.00003 -0.00003 1.83233 R5 2.60081 0.00034 -0.00017 0.00001 -0.00016 2.60065 R6 1.91738 0.00013 -0.00002 -0.00018 -0.00020 1.91718 R7 1.91066 0.00018 -0.00009 -0.00023 -0.00032 1.91034 R8 2.82836 0.00008 0.00067 0.00166 0.00233 2.83069 R9 2.64921 0.00022 -0.00029 -0.00161 -0.00190 2.64731 R10 2.50914 0.00015 0.00016 0.00031 0.00047 2.50961 R11 2.52431 0.00025 -0.00010 -0.00011 -0.00021 2.52410 R12 2.53588 -0.00015 0.00017 0.00007 0.00024 2.53612 R13 2.55234 -0.00022 0.00020 0.00041 0.00061 2.55295 R14 2.51096 0.00010 -0.00009 -0.00025 -0.00034 2.51062 R15 2.90909 -0.00004 -0.00010 -0.00089 -0.00099 2.90810 R16 2.08378 -0.00004 -0.00001 0.00009 0.00008 2.08386 R17 2.08223 -0.00002 -0.00003 0.00005 0.00002 2.08225 R18 2.83420 0.00009 0.00006 0.00026 0.00032 2.83452 R19 2.07017 -0.00004 0.00002 0.00022 0.00024 2.07041 R20 2.06770 0.00015 -0.00012 0.00002 -0.00010 2.06760 R21 2.84798 0.00019 -0.00043 -0.00165 -0.00208 2.84589 R22 2.06862 -0.00003 -0.00012 -0.00010 -0.00023 2.06840 R23 2.06353 -0.00002 -0.00007 0.00028 0.00020 2.06373 R24 2.83531 -0.00000 0.00002 -0.00017 -0.00014 2.83517 R25 2.06891 0.00001 -0.00007 -0.00019 -0.00026 2.06865 R26 2.07184 -0.00002 0.00010 0.00020 0.00030 2.07214 R27 2.06114 -0.00001 0.00001 0.00007 0.00007 2.06121 R28 2.82893 0.00006 0.00005 -0.00022 -0.00017 2.82876 R29 2.06836 -0.00006 0.00012 0.00016 0.00028 2.06864 R30 2.06959 -0.00007 -0.00023 -0.00044 -0.00068 2.06891 R31 2.06111 0.00018 -0.00005 0.00007 0.00002 2.06113 R32 2.67454 -0.00007 -0.00003 -0.00028 -0.00031 2.67422 R33 2.59299 -0.00048 0.00046 0.00182 0.00228 2.59527 R34 2.63875 -0.00004 0.00007 0.00044 0.00051 2.63927 R35 2.04404 -0.00002 0.00000 -0.00022 -0.00021 2.04382 R36 2.06337 -0.00006 0.00019 0.00012 0.00031 2.06368 A1 1.58905 -0.00001 0.00013 0.00022 0.00035 1.58940 A2 1.90428 -0.00003 -0.00010 -0.00004 -0.00014 1.90415 A3 1.96747 0.00008 -0.00045 -0.00103 -0.00148 1.96598 A4 2.07297 -0.00009 0.00018 -0.00065 -0.00048 2.07249 A5 1.97428 -0.00001 -0.00021 -0.00075 -0.00097 1.97331 A6 2.16119 0.00045 0.00056 0.00202 0.00255 2.16374 A7 2.12616 -0.00035 -0.00055 -0.00190 -0.00248 2.12368 A8 1.99574 -0.00010 0.00003 0.00000 0.00003 1.99577 A9 2.06645 0.00001 0.00001 -0.00018 -0.00017 2.06628 A10 2.02116 0.00002 -0.00019 0.00007 -0.00012 2.02104 A11 1.83852 0.00006 -0.00010 -0.00013 -0.00023 1.83829 A12 1.95884 -0.00006 0.00001 -0.00001 0.00000 1.95884 A13 1.96133 -0.00000 -0.00006 -0.00024 -0.00030 1.96104 A14 1.91494 -0.00001 0.00001 -0.00005 -0.00004 1.91490 A15 1.91461 -0.00002 0.00019 0.00085 0.00104 1.91564 A16 1.87553 0.00003 -0.00004 -0.00038 -0.00042 1.87511 A17 1.98459 -0.00008 0.00007 0.00146 0.00154 1.98612 A18 1.88889 0.00007 -0.00001 -0.00124 -0.00125 1.88764 A19 1.89121 -0.00006 0.00011 0.00120 0.00131 1.89251 A20 1.92755 -0.00003 0.00005 -0.00013 -0.00008 1.92746 A21 1.91220 0.00006 -0.00008 -0.00067 -0.00074 1.91146 A22 1.85453 0.00004 -0.00016 -0.00074 -0.00091 1.85362 A23 1.96239 0.00034 -0.00019 0.00204 0.00185 1.96424 A24 1.84315 -0.00010 -0.00027 -0.00163 -0.00191 1.84124 A25 1.85279 -0.00008 -0.00018 -0.00015 -0.00034 1.85245 A26 1.97755 -0.00025 -0.00003 -0.00094 -0.00097 1.97658 A27 1.94474 0.00009 0.00042 0.00055 0.00098 1.94571 A28 1.87517 -0.00002 0.00023 0.00001 0.00023 1.87541 A29 1.92319 0.00001 0.00012 0.00012 0.00024 1.92342 A30 1.91558 -0.00004 -0.00009 -0.00009 -0.00017 1.91541 A31 1.93339 0.00002 0.00000 0.00010 0.00010 1.93349 A32 1.86294 0.00002 -0.00012 -0.00011 -0.00023 1.86270 A33 1.92113 -0.00003 0.00047 0.00086 0.00133 1.92245 A34 1.90625 0.00002 -0.00039 -0.00090 -0.00129 1.90496 A35 1.94216 0.00010 -0.00063 -0.00059 -0.00122 1.94094 A36 1.95244 0.00003 0.00092 0.00228 0.00320 1.95564 A37 1.91903 -0.00010 0.00001 -0.00049 -0.00048 1.91855 A38 1.87932 -0.00004 -0.00053 -0.00193 -0.00247 1.87686 A39 1.88793 -0.00006 -0.00007 -0.00010 -0.00017 1.88776 A40 1.88057 0.00007 0.00030 0.00079 0.00108 1.88165 A41 2.18572 -0.00007 0.00013 0.00003 0.00016 2.18589 A42 2.05659 0.00001 -0.00004 0.00017 0.00012 2.05672 A43 2.04074 0.00006 -0.00010 -0.00021 -0.00030 2.04044 A44 2.02333 0.00010 -0.00026 -0.00019 -0.00045 2.02288 A45 2.14839 -0.00016 0.00043 0.00016 0.00059 2.14898 A46 2.11019 0.00006 -0.00019 0.00006 -0.00013 2.11006 A47 2.10018 0.00011 -0.00016 0.00339 0.00324 2.10341 A48 1.92659 0.00012 0.00014 0.00061 0.00075 1.92734 A49 2.25622 -0.00023 0.00000 -0.00401 -0.00401 2.25221 A50 2.10982 0.00052 0.00021 0.00305 0.00324 2.11306 A51 1.94836 0.00004 -0.00021 -0.00062 -0.00083 1.94754 A52 2.22499 -0.00056 0.00002 -0.00241 -0.00241 2.22259 A53 2.14274 0.00011 0.00084 0.00018 0.00101 2.14376 A54 2.13037 -0.00007 -0.00096 -0.00029 -0.00125 2.12913 A55 2.01003 -0.00004 0.00012 0.00012 0.00024 2.01026 A56 1.96501 -0.00004 -0.00010 -0.00022 -0.00032 1.96470 A57 2.17242 0.00006 0.00007 -0.00028 -0.00022 2.17220 A58 2.14574 -0.00002 0.00003 0.00050 0.00053 2.14627 A59 2.17005 0.00002 0.00005 -0.00033 -0.00028 2.16977 A60 2.01763 -0.00003 0.00023 0.00059 0.00082 2.01845 A61 2.09542 0.00001 -0.00028 -0.00025 -0.00052 2.09490 D1 -3.12832 0.00004 0.00019 -0.00032 -0.00013 -3.12845 D2 -0.00658 0.00003 -0.00053 -0.00066 -0.00119 -0.00777 D3 0.00438 -0.00001 0.00016 0.00029 0.00046 0.00484 D4 -3.13172 0.00002 0.00035 0.00052 0.00086 -3.13086 D5 -3.12626 -0.00006 0.00415 0.01112 0.01528 -3.11098 D6 1.07394 -0.00005 0.00419 0.01127 0.01546 1.08940 D7 -1.04232 -0.00005 0.00429 0.01194 0.01623 -1.02609 D8 0.13897 0.00002 0.00003 -0.00244 -0.00241 0.13656 D9 -3.05647 0.00002 -0.00042 -0.00184 -0.00226 -3.05873 D10 2.50732 -0.00001 -0.00066 -0.00567 -0.00633 2.50098 D11 -0.68813 -0.00000 -0.00110 -0.00508 -0.00618 -0.69431 D12 1.22259 0.00016 -0.00770 -0.01720 -0.02490 1.19770 D13 -2.89572 -0.00000 -0.00805 -0.01823 -0.02628 -2.92200 D14 -0.90808 -0.00011 -0.00799 -0.01901 -0.02700 -0.93508 D15 -1.90357 0.00010 -0.01027 -0.02792 -0.03819 -1.94176 D16 0.26130 -0.00006 -0.01062 -0.02895 -0.03957 0.22173 D17 2.24894 -0.00016 -0.01056 -0.02973 -0.04029 2.20865 D18 0.01467 -0.00001 -0.00542 -0.01475 -0.02020 -0.00553 D19 -3.13127 -0.00002 -0.00304 -0.01066 -0.01372 3.13819 D20 -3.14131 0.00004 -0.00303 -0.00477 -0.00780 3.13407 D21 -0.00407 0.00003 -0.00065 -0.00067 -0.00132 -0.00539 D22 3.12643 0.00005 0.00260 0.00996 0.01253 3.13896 D23 -0.02055 0.00002 0.00242 0.00973 0.01213 -0.00842 D24 -0.00109 -0.00001 0.00024 0.00016 0.00040 -0.00069 D25 3.13511 -0.00004 0.00006 -0.00007 0.00000 3.13511 D26 0.02025 -0.00000 0.00026 0.00229 0.00255 0.02280 D27 -3.13888 -0.00002 -0.00008 0.00124 0.00116 -3.13772 D28 3.13438 -0.00003 0.00020 0.00117 0.00136 3.13575 D29 0.04537 -0.00003 0.00061 0.00058 0.00119 0.04656 D30 -0.04777 0.00006 -0.00081 -0.00268 -0.00349 -0.05126 D31 3.11122 0.00007 -0.00048 -0.00163 -0.00211 3.10911 D32 0.00985 -0.00007 0.00052 0.00021 0.00073 0.01057 D33 -3.11756 0.00002 0.00005 -0.00087 -0.00082 -3.11838 D34 3.12673 0.00004 -0.00014 0.00069 0.00054 3.12728 D35 -1.00788 0.00000 -0.00004 0.00060 0.00056 -1.00732 D36 0.99614 0.00005 -0.00018 -0.00030 -0.00048 0.99566 D37 -1.04452 -0.00000 -0.00018 0.00058 0.00039 -1.04413 D38 1.10405 -0.00004 -0.00008 0.00048 0.00040 1.10446 D39 3.10807 0.00001 -0.00022 -0.00042 -0.00063 3.10744 D40 1.01201 0.00002 -0.00011 0.00059 0.00047 1.01249 D41 -3.12260 -0.00002 -0.00001 0.00050 0.00048 -3.12211 D42 -1.11858 0.00003 -0.00015 -0.00040 -0.00055 -1.11913 D43 1.46309 0.00002 0.00450 0.01500 0.01950 1.48259 D44 -1.65446 0.00003 0.00536 0.01533 0.02069 -1.63377 D45 -0.66419 0.00001 0.00443 0.01567 0.02010 -0.64409 D46 2.50144 0.00002 0.00529 0.01601 0.02129 2.52273 D47 -2.70117 -0.00006 0.00464 0.01705 0.02170 -2.67947 D48 0.46446 -0.00005 0.00550 0.01739 0.02289 0.48735 D49 -2.25608 -0.00008 0.01302 0.02268 0.03570 -2.22039 D50 0.87531 -0.00007 0.01252 0.02335 0.03586 0.91117 D51 1.93875 -0.00002 0.01354 0.02400 0.03753 1.97628 D52 -1.21305 -0.00002 0.01304 0.02467 0.03770 -1.17534 D53 -0.17842 0.00012 0.01295 0.02425 0.03720 -0.14122 D54 2.95297 0.00012 0.01245 0.02492 0.03737 2.99034 D55 2.23830 0.00000 0.00610 0.01107 0.01717 2.25548 D56 -0.91936 -0.00001 0.00580 0.01011 0.01590 -0.90346 D57 -1.99821 0.00001 0.00597 0.01096 0.01693 -1.98129 D58 1.12731 -0.00000 0.00567 0.00999 0.01566 1.14296 D59 0.10818 0.00003 0.00543 0.00984 0.01527 0.12345 D60 -3.04949 0.00001 0.00512 0.00888 0.01400 -3.03549 D61 -1.17389 -0.00011 -0.01633 -0.03489 -0.05121 -1.22511 D62 1.97280 -0.00010 -0.01911 -0.03969 -0.05880 1.91400 D63 0.92910 -0.00007 -0.01681 -0.03620 -0.05302 0.87608 D64 -2.20740 -0.00006 -0.01959 -0.04101 -0.06060 -2.26800 D65 3.01789 -0.00003 -0.01584 -0.03406 -0.04990 2.96798 D66 -0.11861 -0.00002 -0.01862 -0.03887 -0.05749 -0.17609 D67 -0.02945 0.00001 -0.00085 -0.00268 -0.00353 -0.03298 D68 3.12169 0.00001 -0.00037 -0.00330 -0.00368 3.11802 D69 3.05570 0.00002 -0.00131 -0.00206 -0.00337 3.05232 D70 -0.07635 0.00001 -0.00084 -0.00269 -0.00352 -0.07987 D71 0.00711 -0.00004 0.00074 0.00086 0.00160 0.00872 D72 -3.13919 -0.00004 0.00332 0.00531 0.00860 -3.13059 D73 3.12657 -0.00005 -0.00005 0.00059 0.00055 3.12712 D74 -0.01973 -0.00005 0.00252 0.00504 0.00754 -0.01219 D75 -3.08348 0.00003 0.00072 0.00168 0.00240 -3.08108 D76 0.04333 -0.00006 0.00121 0.00281 0.00402 0.04735 D77 0.04863 0.00004 0.00026 0.00230 0.00256 0.05119 D78 -3.10774 -0.00005 0.00075 0.00343 0.00418 -3.10356 Item Value Threshold Converged? Maximum Force 0.000559 0.002500 YES RMS Force 0.000115 0.001667 YES Maximum Displacement 0.206371 0.010000 NO RMS Displacement 0.037601 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.777568 0.000000 3 N 6.647372 8.555824 0.000000 4 N 2.520623 5.879409 4.159877 0.000000 5 N 6.972187 8.509201 2.304056 4.737553 0.000000 6 N 5.957917 7.873105 4.128386 4.289122 2.385723 7 C 3.594459 1.409946 7.481338 4.598288 7.368704 8 C 2.821535 2.345886 6.858585 3.757387 7.203516 9 C 3.961472 7.177257 2.986071 1.497937 3.789625 10 C 8.170660 9.191668 4.731590 6.375121 2.430391 11 C 4.043322 4.933885 3.724456 2.523433 4.421753 12 C 6.879835 8.380787 3.531319 4.937378 1.335698 13 C 6.066428 8.073069 1.376202 3.664166 1.342056 14 C 1.746582 3.714705 5.822817 2.294388 6.232226 15 C 2.571206 4.678338 4.450781 1.400897 5.006845 16 C 4.825428 7.413060 2.454629 2.498293 2.398798 17 C 1.692503 6.020884 5.375361 1.328030 5.797451 18 C 4.853809 7.365949 3.669328 3.043325 2.702557 19 H 5.443879 0.969629 9.081095 6.534361 8.813916 20 H 7.615567 9.220332 1.014528 5.148300 2.373017 21 H 6.629800 8.967658 1.010910 4.125968 3.155071 22 H 3.298850 2.092979 7.951254 4.718731 7.684997 23 H 4.010745 2.093823 6.839888 4.447920 6.520044 24 H 2.918393 2.548789 7.748030 4.387921 8.208865 25 H 3.698796 2.547043 6.626289 4.106240 7.154980 26 H 4.168947 7.949184 3.669465 2.077957 4.447318 27 H 4.507476 7.412098 2.563039 2.084663 4.013175 28 H 8.103060 8.702736 5.459085 6.574865 3.200926 29 H 8.711384 10.057234 5.350201 6.942500 3.107374 30 H 8.864509 9.632112 4.666887 6.934047 2.519915 31 H 4.591491 5.245524 3.356019 2.914500 3.558530 32 H 4.650222 5.884625 3.134551 2.798607 4.387732 33 H 4.397770 4.246218 4.615481 3.410494 5.275536 34 H 2.470979 7.028358 5.706309 2.120563 6.096175 35 H 4.221965 7.156071 4.594384 2.883830 3.793923 6 7 8 9 10 6 N 0.000000 7 C 6.588443 0.000000 8 C 6.693419 1.538901 0.000000 9 C 3.781220 5.906275 5.122406 0.000000 10 C 2.431173 8.092179 8.363377 5.708148 0.000000 11 C 4.809112 3.970482 3.226340 3.010746 6.136955 12 C 1.350964 7.191926 7.256860 4.208988 1.500307 13 C 2.754541 6.893378 6.476414 2.565408 3.665963 14 C 5.649928 2.545752 1.499964 3.724497 7.550374 15 C 4.758970 3.496488 2.594442 2.559605 6.574984 16 C 2.409969 6.124045 5.673430 1.505983 4.204671 17 C 4.908517 4.721200 3.918738 2.469173 7.197779 18 C 1.328561 6.018835 5.874424 2.539120 3.636194 19 H 8.065456 1.955199 3.211639 7.793580 9.249710 20 H 4.574475 8.205964 7.657486 3.991278 4.651331 21 H 4.726839 7.875098 7.087981 2.827076 5.565764 22 H 6.571657 1.102730 2.174676 6.080850 8.242138 23 H 5.801619 1.101881 2.174585 5.578934 7.118305 24 H 7.630852 2.149235 1.095614 5.816653 9.400091 25 H 6.998505 2.151774 1.094128 5.304436 8.456286 26 H 4.212448 6.646344 5.827252 1.094549 6.256396 27 H 4.562597 6.253180 5.302455 1.092078 6.198596 28 H 2.678383 7.663211 8.127626 6.143258 1.094680 29 H 2.765107 8.905488 9.174329 6.190880 1.096530 30 H 3.343351 8.612295 8.836417 6.183314 1.090746 31 H 3.989774 4.234014 3.859699 3.124828 5.108417 32 H 5.196762 4.988909 4.071548 2.869571 6.414314 33 H 5.678647 3.537500 2.815284 4.074228 6.839631 34 H 5.076456 5.717721 4.966476 2.728140 7.444124 35 H 2.052719 5.760960 5.645985 2.761465 4.482620 11 12 13 14 15 11 C 0.000000 12 C 4.909968 0.000000 13 C 3.591797 2.299953 0.000000 14 C 2.573128 6.302874 5.376644 0.000000 15 C 1.496914 5.248070 4.067540 1.373356 0.000000 16 C 3.265638 2.704659 1.415139 4.410704 3.205486 17 C 3.689709 5.799011 4.786486 2.454607 2.293526 18 C 4.021888 2.269878 2.373815 4.663256 3.728375 19 H 5.577757 8.573596 8.510440 4.467151 5.373328 20 H 4.463059 3.705313 1.999553 6.711789 5.347711 21 H 4.065401 4.301528 2.062516 5.959381 4.602607 22 H 4.638298 7.353157 7.226114 2.803546 3.875921 23 H 3.532227 6.306672 6.187488 2.790054 3.335003 24 H 4.165272 8.263074 7.412345 2.144259 3.394839 25 H 2.910135 7.370727 6.427231 2.131587 2.777319 26 H 4.051722 4.773683 3.269116 4.355646 3.387539 27 H 2.851745 4.725082 2.683151 4.021922 2.771561 28 H 6.233528 2.140950 4.336189 7.454474 6.629921 29 H 7.010890 2.136554 4.266350 8.272399 7.312126 30 H 6.383727 2.145194 3.859275 8.088365 7.036598 31 H 1.094677 3.968114 2.980300 3.227163 2.150496 32 H 1.094821 5.136505 3.391954 3.340312 2.160993 33 H 1.090704 5.736788 4.569926 2.708920 2.131477 34 H 4.627215 6.045965 5.086493 3.524264 3.315019 35 H 4.381021 3.248217 3.381138 4.384916 3.711136 16 17 18 19 20 16 C 0.000000 17 C 3.469798 0.000000 18 C 1.396640 3.651912 0.000000 19 H 7.881403 6.665050 7.697899 0.000000 20 H 3.308371 6.373722 4.370318 9.700629 0.000000 21 H 2.742761 5.256759 4.066346 9.566383 1.689594 22 H 6.299495 4.564511 5.999431 2.369411 8.724004 23 H 5.547030 4.797209 5.386707 2.348897 7.492183 24 H 6.534559 4.293435 6.741854 3.456341 8.581128 25 H 5.831875 4.542934 6.220553 3.441947 7.350572 26 H 2.183434 2.500603 2.944163 8.575183 4.640136 27 H 2.159895 3.167679 3.437459 8.095655 3.560782 28 H 4.683608 7.327970 3.931754 8.657993 5.451475 29 H 4.702245 7.649758 4.004451 10.105176 5.268140 30 H 4.704319 7.881218 4.410995 9.701062 4.361210 31 H 2.847238 4.107932 3.438525 5.732855 3.988522 32 H 3.294995 4.047057 4.357136 6.576300 3.868111 33 H 4.331487 4.421252 4.992336 4.916883 5.245320 34 H 3.722397 1.081546 3.808732 7.641929 6.702703 35 H 2.160950 3.086644 1.092052 7.484622 5.372948 21 22 23 24 25 21 H 0.000000 22 H 8.313555 0.000000 23 H 7.347244 1.777166 0.000000 24 H 7.883515 2.502469 3.064789 0.000000 25 H 6.877933 3.066321 2.511742 1.751159 0.000000 26 H 3.297672 6.688953 6.412152 6.396817 6.117728 27 H 2.203913 6.585541 5.947654 5.974772 5.279392 28 H 6.328637 7.773203 6.655325 9.166260 8.263375 29 H 6.079686 8.957753 7.969088 10.178804 9.343406 30 H 5.557308 8.879545 7.604222 9.900537 8.800979 31 H 3.938250 4.843318 3.534816 4.893762 3.631923 32 H 3.318564 5.662724 4.610311 4.891098 3.645224 33 H 4.986304 4.401935 3.163381 3.745269 2.190542 34 H 5.475690 5.450381 5.789621 5.263374 5.615533 35 H 4.859679 5.558256 5.269606 6.406218 6.170821 26 27 28 29 30 26 H 0.000000 27 H 1.762863 0.000000 28 H 6.749459 6.701250 0.000000 29 H 6.575690 6.754402 1.758287 0.000000 30 H 6.798860 6.505974 1.791820 1.782319 0.000000 31 H 4.208693 3.147586 5.174606 6.025359 5.342120 32 H 3.871652 2.324204 6.678612 7.257999 6.549511 33 H 5.087729 3.856821 6.823712 7.779212 7.024668 34 H 2.305049 3.508168 7.651379 7.753257 8.180739 35 H 2.928279 3.812591 4.628737 4.741202 5.355532 31 32 33 34 35 31 H 0.000000 32 H 1.766114 0.000000 33 H 1.769813 1.766001 0.000000 34 H 4.965156 4.863664 5.434845 0.000000 35 H 3.971962 4.829819 5.305613 3.119798 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.793061 -1.403084 -1.158264 2 8 0 4.607570 2.716094 0.443326 3 7 0 -2.961216 -0.898635 2.131323 4 7 0 0.536482 -1.498271 -0.039188 5 7 0 -3.644990 0.645540 0.563953 6 7 0 -2.732785 0.772410 -1.636833 7 6 0 3.572800 1.953629 -0.136196 8 6 0 3.558049 0.627781 0.644911 9 6 0 -0.870380 -1.917585 0.258688 10 6 0 -4.466856 2.341018 -0.971198 11 6 0 0.576605 0.219922 1.808490 12 6 0 -3.559673 1.189162 -0.653127 13 6 0 -2.835395 -0.382553 0.861772 14 6 0 2.498763 -0.331422 0.189133 15 6 0 1.225824 -0.508462 0.673271 16 6 0 -1.874444 -0.844039 -0.068938 17 6 0 1.235303 -2.051090 -1.023923 18 6 0 -1.912409 -0.223242 -1.319447 19 1 0 4.647038 3.581009 0.006813 20 1 0 -3.748536 -0.505796 2.636370 21 1 0 -2.864739 -1.896371 2.262295 22 1 0 3.750951 1.753274 -1.205838 23 1 0 2.591020 2.446688 -0.051690 24 1 0 4.550125 0.170635 0.560210 25 1 0 3.415204 0.852970 1.706043 26 1 0 -1.025990 -2.841780 -0.306721 27 1 0 -0.892151 -2.175140 1.319737 28 1 0 -3.889105 3.174903 -1.382495 29 1 0 -5.185906 2.043849 -1.743879 30 1 0 -5.010070 2.662854 -0.081779 31 1 0 -0.207418 0.894319 1.449581 32 1 0 0.117854 -0.465866 2.528124 33 1 0 1.319186 0.815037 2.341452 34 1 0 0.840925 -2.832937 -1.658685 35 1 0 -1.229483 -0.543073 -2.109318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5882102 0.2031662 0.1848407 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1441.8643800312 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70576028 A.U. after 12 cycles Convg = 0.3775D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001062875 RMS 0.000192822 Step number 40 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.55D-01 RLast= 1.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00001 0.00000 0.00024 0.00259 0.00538 Eigenvalues --- 0.00691 0.00869 0.01176 0.01366 0.01463 Eigenvalues --- 0.01483 0.01629 0.01907 0.02027 0.02108 Eigenvalues --- 0.02246 0.02325 0.02472 0.02754 0.03149 Eigenvalues --- 0.03469 0.04055 0.04686 0.05364 0.05704 Eigenvalues --- 0.05951 0.06233 0.07052 0.07204 0.07474 Eigenvalues --- 0.07641 0.07745 0.09575 0.10350 0.11000 Eigenvalues --- 0.12138 0.13468 0.13617 0.15132 0.15825 Eigenvalues --- 0.15894 0.15982 0.16020 0.16034 0.16109 Eigenvalues --- 0.16160 0.16194 0.16403 0.16719 0.17171 Eigenvalues --- 0.21865 0.22137 0.22643 0.23195 0.23740 Eigenvalues --- 0.24265 0.24787 0.24972 0.25158 0.25627 Eigenvalues --- 0.26382 0.27098 0.28648 0.30516 0.31656 Eigenvalues --- 0.33258 0.33848 0.34247 0.34391 0.34467 Eigenvalues --- 0.34486 0.34522 0.34563 0.34657 0.34676 Eigenvalues --- 0.34709 0.34719 0.34797 0.34915 0.35599 Eigenvalues --- 0.36004 0.37283 0.40629 0.40981 0.41884 Eigenvalues --- 0.43047 0.44101 0.45179 0.48999 0.50581 Eigenvalues --- 0.51239 0.51731 0.52100 0.53314 0.55190 Eigenvalues --- 0.60933 0.61421 0.62544 1.825001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000100 Eigenvector: 1 R1 -0.01112 R2 -0.00170 R3 0.00135 R4 -0.00013 R5 -0.00452 R6 -0.00059 R7 -0.00143 R8 -0.00733 R9 -0.00380 R10 0.00254 R11 -0.00130 R12 -0.00039 R13 0.00021 R14 0.00165 R15 0.00051 R16 -0.00182 R17 0.00059 R18 0.00104 R19 -0.00038 R20 -0.00018 R21 0.00097 R22 0.00110 R23 0.00293 R24 0.00123 R25 0.00000 R26 0.00034 R27 0.00043 R28 -0.00103 R29 0.00213 R30 -0.00079 R31 0.00042 R32 0.00179 R33 0.00280 R34 -0.00126 R35 0.00029 R36 0.00062 A1 0.00197 A2 -0.00204 A3 0.01525 A4 0.01820 A5 0.01524 A6 0.00334 A7 -0.00350 A8 0.00019 A9 -0.00191 A10 0.00042 A11 -0.00258 A12 0.00245 A13 0.00059 A14 -0.00339 A15 0.00287 A16 -0.00002 A17 -0.00484 A18 -0.00309 A19 0.00803 A20 0.00415 A21 -0.00054 A22 -0.00360 A23 0.00882 A24 -0.00037 A25 0.00205 A26 0.00351 A27 -0.01261 A28 -0.00117 A29 -0.00036 A30 0.00149 A31 0.00021 A32 -0.00125 A33 0.00041 A34 -0.00055 A35 -0.00438 A36 0.00572 A37 -0.00152 A38 -0.00316 A39 0.00098 A40 0.00241 A41 0.00190 A42 -0.00071 A43 -0.00111 A44 0.00112 A45 -0.00163 A46 0.00057 A47 0.00361 A48 0.00145 A49 -0.00544 A50 0.00597 A51 -0.00146 A52 -0.00456 A53 -0.01975 A54 0.01874 A55 0.00109 A56 -0.00217 A57 0.00198 A58 0.00020 A59 -0.00231 A60 -0.00063 A61 0.00276 D1 0.01510 D2 -0.00287 D3 0.00301 D4 0.00159 D5 0.04363 D6 0.04800 D7 0.04581 D8 -0.00324 D9 -0.00177 D10 0.06085 D11 0.06232 D12 -0.04228 D13 -0.03276 D14 -0.03336 D15 -0.06487 D16 -0.05535 D17 -0.05594 D18 -0.04247 D19 -0.02090 D20 -0.02138 D21 0.00019 D22 0.01815 D23 0.01956 D24 -0.00241 D25 -0.00101 D26 0.00570 D27 0.01090 D28 -0.00291 D29 -0.00427 D30 0.00162 D31 -0.00353 D32 -0.01085 D33 0.00596 D34 0.01960 D35 0.01936 D36 0.01767 D37 0.01919 D38 0.01896 D39 0.01726 D40 0.01886 D41 0.01863 D42 0.01693 D43 0.30141 D44 0.32296 D45 0.30578 D46 0.32733 D47 0.30806 D48 0.32961 D49 -0.18856 D50 -0.17805 D51 -0.19703 D52 -0.18652 D53 -0.18867 D54 -0.17817 D55 -0.00846 D56 -0.00367 D57 -0.00930 D58 -0.00451 D59 -0.00888 D60 -0.00409 D61 -0.14626 D62 -0.17149 D63 -0.14943 D64 -0.17465 D65 -0.14370 D66 -0.16892 D67 0.00454 D68 -0.00541 D69 0.00609 D70 -0.00386 D71 0.00205 D72 0.02528 D73 -0.01772 D74 0.00550 D75 0.00219 D76 -0.01534 D77 0.01183 D78 -0.00571 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.37620 0.62380 Cosine: 0.781 > 0.500 Length: 0.902 GDIIS step was calculated using 2 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.01487223 RMS(Int)= 0.00004635 Iteration 2 RMS(Cart)= 0.00009166 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30056 0.00066 0.00290 -0.00037 0.00253 3.30309 R2 3.19837 -0.00004 0.00013 -0.00047 -0.00034 3.19802 R3 2.66441 -0.00016 -0.00038 0.00048 0.00010 2.66451 R4 1.83233 0.00001 0.00002 0.00001 0.00003 1.83236 R5 2.60065 0.00076 0.00010 -0.00032 -0.00021 2.60043 R6 1.91718 0.00030 0.00012 0.00015 0.00027 1.91745 R7 1.91034 0.00039 0.00020 -0.00005 0.00015 1.91049 R8 2.83069 0.00012 -0.00145 0.00043 -0.00103 2.82966 R9 2.64731 0.00074 0.00118 0.00026 0.00144 2.64875 R10 2.50961 0.00015 -0.00030 0.00047 0.00017 2.50978 R11 2.52410 0.00038 0.00013 -0.00007 0.00006 2.52416 R12 2.53612 -0.00016 -0.00015 0.00027 0.00012 2.53623 R13 2.55295 -0.00037 -0.00038 0.00007 -0.00032 2.55263 R14 2.51062 0.00012 0.00021 0.00011 0.00032 2.51093 R15 2.90810 0.00013 0.00062 0.00046 0.00108 2.90918 R16 2.08386 -0.00008 -0.00005 -0.00018 -0.00023 2.08362 R17 2.08225 -0.00004 -0.00001 -0.00016 -0.00017 2.08208 R18 2.83452 0.00006 -0.00020 0.00000 -0.00020 2.83432 R19 2.07041 -0.00011 -0.00015 -0.00007 -0.00022 2.07019 R20 2.06760 0.00024 0.00006 -0.00037 -0.00031 2.06730 R21 2.84589 0.00039 0.00130 0.00022 0.00152 2.84742 R22 2.06840 -0.00007 0.00014 -0.00025 -0.00011 2.06829 R23 2.06373 -0.00013 -0.00013 -0.00029 -0.00042 2.06331 R24 2.83517 0.00001 0.00009 0.00023 0.00032 2.83549 R25 2.06865 0.00003 0.00016 -0.00007 0.00010 2.06874 R26 2.07214 -0.00005 -0.00019 0.00012 -0.00007 2.07207 R27 2.06121 -0.00003 -0.00005 -0.00003 -0.00007 2.06114 R28 2.82876 0.00008 0.00010 0.00035 0.00046 2.82921 R29 2.06864 -0.00004 -0.00017 0.00040 0.00022 2.06886 R30 2.06891 -0.00008 0.00042 -0.00045 -0.00003 2.06888 R31 2.06113 0.00026 -0.00002 -0.00000 -0.00002 2.06111 R32 2.67422 -0.00003 0.00019 0.00019 0.00039 2.67461 R33 2.59527 -0.00106 -0.00142 -0.00019 -0.00161 2.59366 R34 2.63927 -0.00012 -0.00032 -0.00033 -0.00064 2.63862 R35 2.04382 0.00000 0.00013 0.00012 0.00025 2.04407 R36 2.06368 -0.00012 -0.00019 0.00035 0.00016 2.06383 A1 1.58940 -0.00002 -0.00022 0.00029 0.00007 1.58947 A2 1.90415 -0.00004 0.00009 -0.00052 -0.00044 1.90371 A3 1.96598 0.00016 0.00093 -0.00026 0.00066 1.96665 A4 2.07249 -0.00018 0.00030 0.00074 0.00104 2.07353 A5 1.97331 -0.00001 0.00060 -0.00023 0.00038 1.97369 A6 2.16374 0.00041 -0.00159 0.00072 -0.00086 2.16288 A7 2.12368 -0.00027 0.00155 -0.00082 0.00074 2.12442 A8 1.99577 -0.00014 -0.00002 0.00011 0.00009 1.99586 A9 2.06628 0.00004 0.00011 0.00005 0.00015 2.06643 A10 2.02104 0.00002 0.00007 -0.00043 -0.00036 2.02068 A11 1.83829 0.00013 0.00014 -0.00020 -0.00006 1.83823 A12 1.95884 -0.00009 -0.00000 -0.00019 -0.00019 1.95865 A13 1.96104 0.00001 0.00019 0.00020 0.00039 1.96143 A14 1.91490 -0.00006 0.00002 -0.00018 -0.00016 1.91474 A15 1.91564 -0.00008 -0.00065 0.00005 -0.00060 1.91505 A16 1.87511 0.00008 0.00026 0.00031 0.00057 1.87568 A17 1.98612 -0.00031 -0.00096 -0.00162 -0.00258 1.98355 A18 1.88764 0.00020 0.00078 0.00100 0.00178 1.88941 A19 1.89251 -0.00011 -0.00082 -0.00050 -0.00131 1.89120 A20 1.92746 -0.00001 0.00005 0.00060 0.00065 1.92811 A21 1.91146 0.00021 0.00046 0.00020 0.00066 1.91212 A22 1.85362 0.00005 0.00057 0.00045 0.00101 1.85464 A23 1.96424 0.00024 -0.00115 -0.00128 -0.00244 1.96180 A24 1.84124 -0.00002 0.00119 -0.00010 0.00109 1.84233 A25 1.85245 -0.00012 0.00021 -0.00007 0.00014 1.85259 A26 1.97658 -0.00035 0.00060 0.00049 0.00110 1.97768 A27 1.94571 0.00031 -0.00061 0.00063 0.00002 1.94574 A28 1.87541 -0.00006 -0.00015 0.00032 0.00017 1.87558 A29 1.92342 0.00001 -0.00015 0.00019 0.00004 1.92347 A30 1.91541 -0.00007 0.00011 -0.00019 -0.00008 1.91533 A31 1.93349 0.00003 -0.00006 0.00002 -0.00004 1.93345 A32 1.86270 0.00005 0.00015 -0.00026 -0.00011 1.86259 A33 1.92245 -0.00006 -0.00083 0.00058 -0.00024 1.92221 A34 1.90496 0.00005 0.00080 -0.00037 0.00043 1.90540 A35 1.94094 0.00011 0.00076 -0.00181 -0.00105 1.93990 A36 1.95564 -0.00001 -0.00200 0.00159 -0.00040 1.95524 A37 1.91855 -0.00011 0.00030 0.00040 0.00070 1.91925 A38 1.87686 -0.00002 0.00154 -0.00053 0.00101 1.87787 A39 1.88776 -0.00006 0.00011 -0.00047 -0.00037 1.88740 A40 1.88165 0.00009 -0.00067 0.00082 0.00014 1.88179 A41 2.18589 -0.00010 -0.00010 0.00040 0.00030 2.18618 A42 2.05672 0.00002 -0.00008 -0.00026 -0.00033 2.05639 A43 2.04044 0.00008 0.00019 -0.00014 0.00005 2.04049 A44 2.02288 0.00012 0.00028 -0.00023 0.00005 2.02293 A45 2.14898 -0.00013 -0.00037 0.00062 0.00025 2.14923 A46 2.11006 0.00001 0.00008 -0.00046 -0.00037 2.10969 A47 2.10341 -0.00026 -0.00202 -0.00290 -0.00492 2.09850 A48 1.92734 0.00007 -0.00047 0.00013 -0.00034 1.92700 A49 2.25221 0.00019 0.00250 0.00268 0.00518 2.25739 A50 2.11306 0.00045 -0.00202 -0.00086 -0.00288 2.11018 A51 1.94754 0.00014 0.00052 -0.00023 0.00029 1.94782 A52 2.22259 -0.00060 0.00150 0.00108 0.00258 2.22517 A53 2.14376 0.00054 -0.00063 0.00122 0.00058 2.14434 A54 2.12913 -0.00048 0.00078 -0.00158 -0.00081 2.12832 A55 2.01026 -0.00005 -0.00015 0.00034 0.00020 2.01046 A56 1.96470 -0.00005 0.00020 -0.00030 -0.00010 1.96459 A57 2.17220 0.00010 0.00013 0.00065 0.00078 2.17298 A58 2.14627 -0.00005 -0.00033 -0.00035 -0.00068 2.14559 A59 2.16977 0.00008 0.00017 0.00019 0.00036 2.17014 A60 2.01845 -0.00003 -0.00051 0.00020 -0.00031 2.01813 A61 2.09490 -0.00005 0.00033 -0.00043 -0.00011 2.09479 D1 -3.12845 0.00007 0.00008 0.00346 0.00353 -3.12492 D2 -0.00777 0.00006 0.00074 -0.00037 0.00037 -0.00740 D3 0.00484 -0.00002 -0.00028 0.00039 0.00011 0.00494 D4 -3.13086 0.00001 -0.00054 0.00072 0.00019 -3.13067 D5 -3.11098 -0.00011 -0.00953 0.00482 -0.00471 -3.11569 D6 1.08940 -0.00007 -0.00964 0.00527 -0.00437 1.08503 D7 -1.02609 -0.00012 -0.01012 0.00486 -0.00526 -1.03135 D8 0.13656 0.00006 0.00151 0.00149 0.00300 0.13956 D9 -3.05873 0.00005 0.00141 -0.00003 0.00138 -3.05735 D10 2.50098 0.00003 0.00395 0.00166 0.00561 2.50660 D11 -0.69431 0.00002 0.00386 0.00014 0.00400 -0.69031 D12 1.19770 0.00029 0.01553 -0.01405 0.00149 1.19918 D13 -2.92200 -0.00002 0.01639 -0.01429 0.00210 -2.91990 D14 -0.93508 -0.00015 0.01684 -0.01401 0.00283 -0.93225 D15 -1.94176 0.00028 0.02383 -0.01491 0.00892 -1.93285 D16 0.22173 -0.00003 0.02469 -0.01516 0.00953 0.23126 D17 2.20865 -0.00016 0.02513 -0.01487 0.01026 2.21891 D18 -0.00553 0.00008 0.01260 -0.00720 0.00541 -0.00011 D19 3.13819 0.00006 0.00856 -0.00077 0.00779 -3.13720 D20 3.13407 0.00009 0.00487 -0.00640 -0.00153 3.13255 D21 -0.00539 0.00007 0.00082 0.00003 0.00085 -0.00454 D22 3.13896 -0.00002 -0.00781 0.00046 -0.00734 3.13162 D23 -0.00842 -0.00005 -0.00757 0.00015 -0.00741 -0.01584 D24 -0.00069 -0.00003 -0.00025 -0.00032 -0.00057 -0.00126 D25 3.13511 -0.00006 -0.00000 -0.00064 -0.00064 3.13447 D26 0.02280 -0.00003 -0.00159 -0.00128 -0.00287 0.01993 D27 -3.13772 -0.00005 -0.00072 -0.00112 -0.00184 -3.13956 D28 3.13575 -0.00005 -0.00085 -0.00154 -0.00239 3.13335 D29 0.04656 -0.00004 -0.00074 -0.00009 -0.00084 0.04572 D30 -0.05126 0.00011 0.00218 0.00172 0.00390 -0.04736 D31 3.10911 0.00013 0.00132 0.00156 0.00288 3.11199 D32 0.01057 -0.00011 -0.00045 -0.00084 -0.00129 0.00928 D33 -3.11838 0.00004 0.00051 0.00259 0.00311 -3.11528 D34 3.12728 0.00008 -0.00034 0.00124 0.00090 3.12818 D35 -1.00732 -0.00000 -0.00035 0.00165 0.00130 -1.00602 D36 0.99566 0.00009 0.00030 0.00243 0.00273 0.99839 D37 -1.04413 0.00001 -0.00025 0.00079 0.00055 -1.04358 D38 1.10446 -0.00007 -0.00025 0.00120 0.00095 1.10541 D39 3.10744 0.00003 0.00040 0.00199 0.00238 3.10982 D40 1.01249 0.00003 -0.00030 0.00109 0.00079 1.01328 D41 -3.12211 -0.00005 -0.00030 0.00150 0.00119 -3.12092 D42 -1.11913 0.00005 0.00035 0.00228 0.00263 -1.11650 D43 1.48259 0.00005 -0.01217 0.00927 -0.00289 1.47970 D44 -1.63377 0.00007 -0.01291 0.01395 0.00105 -1.63273 D45 -0.64409 0.00002 -0.01254 0.00868 -0.00386 -0.64795 D46 2.52273 0.00005 -0.01328 0.01336 0.00008 2.52281 D47 -2.67947 -0.00015 -0.01354 0.00767 -0.00587 -2.68534 D48 0.48735 -0.00013 -0.01428 0.01235 -0.00193 0.48542 D49 -2.22039 -0.00015 -0.02227 0.01151 -0.01076 -2.23115 D50 0.91117 -0.00016 -0.02237 0.00888 -0.01349 0.89768 D51 1.97628 -0.00005 -0.02341 0.01222 -0.01119 1.96509 D52 -1.17534 -0.00005 -0.02352 0.00960 -0.01392 -1.18927 D53 -0.14122 0.00006 -0.02321 0.01098 -0.01222 -0.15344 D54 2.99034 0.00006 -0.02331 0.00835 -0.01496 2.97539 D55 2.25548 -0.00001 -0.01071 0.00949 -0.00122 2.25426 D56 -0.90346 -0.00003 -0.00992 0.00965 -0.00027 -0.90373 D57 -1.98129 0.00001 -0.01056 0.00918 -0.00138 -1.98266 D58 1.14296 -0.00001 -0.00977 0.00934 -0.00043 1.14254 D59 0.12345 0.00004 -0.00953 0.00861 -0.00091 0.12253 D60 -3.03549 0.00002 -0.00873 0.00877 0.00004 -3.03545 D61 -1.22511 -0.00014 0.03195 -0.03115 0.00080 -1.22431 D62 1.91400 -0.00013 0.03668 -0.03867 -0.00199 1.91201 D63 0.87608 -0.00010 0.03307 -0.03199 0.00109 0.87716 D64 -2.26800 -0.00008 0.03780 -0.03951 -0.00171 -2.26971 D65 2.96798 -0.00006 0.03113 -0.02966 0.00147 2.96946 D66 -0.17609 -0.00004 0.03586 -0.03718 -0.00132 -0.17742 D67 -0.03298 0.00003 0.00220 -0.00005 0.00214 -0.03083 D68 3.11802 0.00004 0.00229 0.00242 0.00471 3.12273 D69 3.05232 0.00003 0.00211 -0.00164 0.00046 3.05279 D70 -0.07987 0.00004 0.00220 0.00083 0.00303 -0.07684 D71 0.00872 -0.00008 -0.00100 0.00026 -0.00074 0.00798 D72 -3.13059 -0.00010 -0.00537 0.00719 0.00184 -3.12874 D73 3.12712 -0.00011 -0.00034 -0.00408 -0.00444 3.12268 D74 -0.01219 -0.00013 -0.00471 0.00285 -0.00185 -0.01404 D75 -3.08108 0.00005 -0.00150 0.00210 0.00060 -3.08048 D76 0.04735 -0.00010 -0.00251 -0.00147 -0.00398 0.04337 D77 0.05119 0.00005 -0.00160 -0.00034 -0.00193 0.04926 D78 -3.10356 -0.00010 -0.00261 -0.00391 -0.00652 -3.11008 Item Value Threshold Converged? Maximum Force 0.001063 0.002500 YES RMS Force 0.000193 0.001667 YES Maximum Displacement 0.054421 0.010000 NO RMS Displacement 0.014886 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.770081 0.000000 3 N 6.653888 8.570791 0.000000 4 N 2.520449 5.878614 4.166261 0.000000 5 N 6.965314 8.502969 2.304047 4.738732 0.000000 6 N 5.933066 7.833935 4.128723 4.281468 2.385787 7 C 3.587060 1.409999 7.488844 4.595160 7.357846 8 C 2.818694 2.346338 6.875417 3.758795 7.203531 9 C 3.960987 7.175331 2.987656 1.497393 3.790722 10 C 8.153734 9.166089 4.731487 6.373079 2.430322 11 C 4.044453 4.945676 3.736242 2.522250 4.428228 12 C 6.863914 8.357693 3.531370 4.934611 1.335729 13 C 6.064283 8.073473 1.376089 3.666825 1.342118 14 C 1.747920 3.713755 5.832930 2.294542 6.229577 15 C 2.571410 4.680536 4.462232 1.401658 5.009942 16 C 4.817570 7.402778 2.454873 2.496476 2.398776 17 C 1.692321 6.015886 5.379387 1.328121 5.793261 18 C 4.831145 7.333087 3.669301 3.034198 2.702308 19 H 5.433746 0.969645 9.093503 6.532076 8.804538 20 H 7.622855 9.239634 1.014670 5.155377 2.373874 21 H 6.635581 8.981522 1.010989 4.129724 3.156686 22 H 3.287989 2.092796 7.950075 4.710807 7.665292 23 H 4.004525 2.094066 6.843114 4.444539 6.507169 24 H 2.915053 2.550161 7.766079 4.388415 8.208774 25 H 3.698631 2.547565 6.651499 4.111563 7.162213 26 H 4.171162 7.947899 3.665107 2.078272 4.446400 27 H 4.510551 7.413818 2.567087 2.084140 4.014951 28 H 8.086139 8.670678 5.458565 6.573820 3.200606 29 H 8.687636 10.023576 5.350808 6.936769 3.107744 30 H 8.853348 9.618568 4.666369 6.934751 2.519610 31 H 4.590355 5.254997 3.358147 2.911640 3.559820 32 H 4.650593 5.898747 3.154928 2.796478 4.403182 33 H 4.401699 4.264592 4.627541 3.410576 5.279683 34 H 2.471395 7.022275 5.706472 2.120372 6.090182 35 H 4.186529 7.106215 4.594532 2.867252 3.793746 6 7 8 9 10 6 N 0.000000 7 C 6.548505 0.000000 8 C 6.667029 1.539473 0.000000 9 C 3.781605 5.900754 5.123648 0.000000 10 C 2.431214 8.065350 8.349716 5.709100 0.000000 11 C 4.800604 3.978160 3.234697 3.006587 6.139496 12 C 1.350796 7.166533 7.243886 4.209677 1.500475 13 C 2.754997 6.888533 6.481360 2.566707 3.666108 14 C 5.627507 2.544005 1.499859 3.723630 7.538343 15 C 4.746665 3.496489 2.596769 2.559200 6.572268 16 C 2.410045 6.110151 5.668619 1.506789 4.204781 17 C 4.894042 4.714970 3.918132 2.469272 7.188279 18 C 1.328729 5.984193 5.850874 2.538972 3.636290 19 H 8.021629 1.954970 3.212053 7.789490 9.219498 20 H 4.575601 8.216687 7.677638 3.992968 4.651969 21 H 4.729210 7.881226 7.103257 2.826842 5.567652 22 H 6.523338 1.102606 2.174967 6.069362 8.206329 23 H 5.761993 1.101790 2.174581 5.571843 7.091443 24 H 7.603385 2.150973 1.095495 5.817926 9.385203 25 H 6.978071 2.151180 1.093966 5.310868 8.448909 26 H 4.217587 6.642119 5.829526 1.094491 6.257988 27 H 4.562260 6.250105 5.306190 1.091858 6.199425 28 H 2.678644 7.632273 8.109702 6.145334 1.094731 29 H 2.764933 8.870925 9.154727 6.190412 1.096493 30 H 3.343287 8.595855 8.831817 6.184444 1.090708 31 H 3.979271 4.239434 3.865922 3.116536 5.109121 32 H 5.197337 4.997260 4.080613 2.866396 6.426084 33 H 5.665430 3.551293 2.827869 4.070985 6.838094 34 H 5.065290 5.710705 4.965809 2.728168 7.434441 35 H 2.052732 5.710441 5.606815 2.760535 4.482670 11 12 13 14 15 11 C 0.000000 12 C 4.910191 0.000000 13 C 3.598257 2.300139 0.000000 14 C 2.574231 6.290757 5.377898 0.000000 15 C 1.497156 5.244270 4.072764 1.372504 0.000000 16 C 3.263273 2.704555 1.415342 4.404451 3.203353 17 C 3.689403 5.789671 4.785153 2.455537 2.294315 18 C 4.011113 2.269622 2.373849 4.641953 3.714927 19 H 5.590577 8.546473 8.508055 4.465594 5.375302 20 H 4.478575 3.706236 1.999990 6.723896 5.361104 21 H 4.072102 4.303453 2.063091 5.967812 4.611008 22 H 4.642131 7.319138 7.212892 2.800853 3.872784 23 H 3.538319 6.280547 6.180084 2.787545 3.334303 24 H 4.172591 8.249332 7.417495 2.144543 3.396218 25 H 2.921639 7.364136 6.439410 2.131852 2.782068 26 H 4.047485 4.775335 3.267203 4.356794 3.387983 27 H 2.842792 4.725689 2.685502 4.022148 2.769818 28 H 6.233947 2.141168 4.336631 7.440654 6.626066 29 H 7.011164 2.136617 4.266344 8.255269 7.305782 30 H 6.391483 2.145281 3.859144 8.082827 7.038820 31 H 1.094795 3.965286 2.979696 3.226764 2.150054 32 H 1.094806 5.145799 3.406340 3.341092 2.160911 33 H 1.090694 5.733218 4.574932 2.712181 2.132183 34 H 4.626193 6.036859 5.082934 3.525478 3.315758 35 H 4.361103 3.247928 3.381302 4.350380 3.686837 16 17 18 19 20 16 C 0.000000 17 C 3.464731 0.000000 18 C 1.396298 3.637606 0.000000 19 H 7.868410 6.657385 7.661541 0.000000 20 H 3.308980 6.377842 4.370902 9.717473 0.000000 21 H 2.742983 5.259466 4.067576 9.577558 1.689990 22 H 6.278303 4.553168 5.957171 2.367373 8.725212 23 H 5.531853 4.791474 5.352497 2.350675 7.498459 24 H 6.529566 4.291971 6.717568 3.456897 8.602651 25 H 5.833092 4.546225 6.202853 3.443215 7.379953 26 H 2.184866 2.503070 2.950036 8.571355 4.635214 27 H 2.160457 3.170703 3.436393 8.095376 3.564991 28 H 4.684797 7.320279 3.932837 8.621198 5.451430 29 H 4.701230 7.634845 4.003645 10.065638 5.269822 30 H 4.704378 7.874941 4.410955 9.683769 4.361289 31 H 2.839588 4.105351 3.425337 5.743753 3.994932 32 H 3.298382 4.045664 4.353928 6.591482 3.892666 33 H 4.327874 4.422957 4.978380 4.936842 5.261802 34 H 3.717567 1.081677 3.798590 7.632484 6.702185 35 H 2.160647 3.064034 1.092134 7.431109 5.373749 21 22 23 24 25 21 H 0.000000 22 H 8.311138 0.000000 23 H 7.348883 1.777366 0.000000 24 H 7.900409 2.504615 3.065660 0.000000 25 H 6.901800 3.065739 2.509487 1.751600 0.000000 26 H 3.290767 6.678910 6.406756 6.398985 6.124763 27 H 2.208051 6.577200 5.941062 5.979953 5.288348 28 H 6.329860 7.735216 6.624771 9.146952 8.249636 29 H 6.082843 8.912406 7.935441 10.157335 9.331576 30 H 5.558477 8.853948 7.587145 9.895105 8.803075 31 H 3.935573 4.844667 3.539477 4.899165 3.640520 32 H 3.331834 5.666231 4.616947 4.899241 3.659694 33 H 4.994340 4.412669 3.174194 3.757163 2.205450 34 H 5.474723 5.437721 5.783227 5.261807 5.619052 35 H 4.861455 5.499963 5.221562 6.365834 6.137745 26 27 28 29 30 26 H 0.000000 27 H 1.762750 0.000000 28 H 6.753921 6.701166 0.000000 29 H 6.575863 6.755740 1.758225 0.000000 30 H 6.798781 6.507137 1.791678 1.782533 0.000000 31 H 4.201157 3.133267 5.174688 6.023714 5.347451 32 H 3.866066 2.315504 6.687408 7.268527 6.566210 33 H 5.084763 3.849603 6.818687 7.775558 7.029514 34 H 2.307761 3.511629 7.644994 7.737975 8.172780 35 H 2.938570 3.810221 4.629155 4.741023 5.355404 31 32 33 34 35 31 H 0.000000 32 H 1.766852 0.000000 33 H 1.769665 1.766072 0.000000 34 H 4.961645 4.861180 5.435931 0.000000 35 H 3.952043 4.817670 5.281651 3.106762 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.788979 -1.384159 -1.173524 2 8 0 4.598636 2.713094 0.467007 3 7 0 -2.981687 -0.934221 2.108426 4 7 0 0.535840 -1.504038 -0.050288 5 7 0 -3.646701 0.637986 0.560992 6 7 0 -2.706170 0.806895 -1.625065 7 6 0 3.561071 1.954230 -0.112375 8 6 0 3.556197 0.619429 0.654604 9 6 0 -0.871859 -1.924486 0.239177 10 6 0 -4.450068 2.361594 -0.952361 11 6 0 0.572654 0.182013 1.825244 12 6 0 -3.546194 1.204119 -0.644647 13 6 0 -2.842045 -0.396735 0.849368 14 6 0 2.495379 -0.335442 0.193669 15 6 0 1.225098 -0.524532 0.677818 16 6 0 -1.871262 -0.842659 -0.079033 17 6 0 1.233454 -2.038422 -1.046116 18 6 0 -1.891770 -0.196710 -1.316764 19 1 0 4.634749 3.581178 0.036500 20 1 0 -3.774987 -0.550886 2.611701 21 1 0 -2.883657 -1.933667 2.225032 22 1 0 3.731293 1.765885 -1.185358 23 1 0 2.578569 2.443097 -0.014186 24 1 0 4.548440 0.165088 0.559009 25 1 0 3.418646 0.833867 1.718493 26 1 0 -1.028527 -2.841913 -0.336750 27 1 0 -0.896965 -2.193434 1.297095 28 1 0 -3.867549 3.203729 -1.339551 29 1 0 -5.158298 2.079150 -1.740354 30 1 0 -5.005140 2.665867 -0.064129 31 1 0 -0.213734 0.859168 1.476487 32 1 0 0.116741 -0.518042 2.532822 33 1 0 1.312108 0.771585 2.368591 34 1 0 0.838705 -2.810629 -1.692564 35 1 0 -1.196058 -0.498991 -2.102491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5873550 0.2038226 0.1852769 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.3733727622 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70575611 A.U. after 11 cycles Convg = 0.8280D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001281810 RMS 0.000225568 Step number 41 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.93D-01 RLast= 4.50D-02 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00001 0.00000 0.00032 0.00260 0.00541 Eigenvalues --- 0.00682 0.01155 0.01214 0.01429 0.01466 Eigenvalues --- 0.01565 0.01715 0.01926 0.02027 0.02138 Eigenvalues --- 0.02243 0.02312 0.02505 0.02784 0.03216 Eigenvalues --- 0.03595 0.04094 0.04685 0.05425 0.05723 Eigenvalues --- 0.05956 0.06217 0.07091 0.07187 0.07476 Eigenvalues --- 0.07612 0.07744 0.09593 0.10322 0.11075 Eigenvalues --- 0.12971 0.13573 0.13661 0.15697 0.15890 Eigenvalues --- 0.15941 0.15985 0.16021 0.16057 0.16115 Eigenvalues --- 0.16189 0.16296 0.16396 0.17022 0.19143 Eigenvalues --- 0.21962 0.22183 0.22680 0.23188 0.23882 Eigenvalues --- 0.24328 0.24807 0.24970 0.25157 0.25602 Eigenvalues --- 0.26459 0.27056 0.28633 0.31179 0.31302 Eigenvalues --- 0.32888 0.33845 0.34247 0.34386 0.34475 Eigenvalues --- 0.34476 0.34520 0.34561 0.34650 0.34675 Eigenvalues --- 0.34710 0.34718 0.34776 0.34927 0.35567 Eigenvalues --- 0.35957 0.37395 0.40796 0.41030 0.41723 Eigenvalues --- 0.42761 0.44079 0.44995 0.49009 0.50549 Eigenvalues --- 0.50952 0.51440 0.52055 0.52998 0.55154 Eigenvalues --- 0.61103 0.61586 0.62419 1.621821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000100 Eigenvector: 1 R1 -0.01068 R2 -0.00065 R3 0.00017 R4 -0.00016 R5 -0.00398 R6 -0.00094 R7 -0.00133 R8 -0.01033 R9 -0.00466 R10 0.00168 R11 -0.00087 R12 -0.00153 R13 -0.00046 R14 0.00192 R15 -0.00056 R16 -0.00152 R17 0.00099 R18 0.00119 R19 -0.00023 R20 0.00076 R21 0.00127 R22 0.00203 R23 0.00416 R24 0.00079 R25 0.00032 R26 -0.00009 R27 0.00050 R28 -0.00191 R29 0.00124 R30 0.00052 R31 0.00058 R32 0.00163 R33 0.00298 R34 -0.00098 R35 0.00001 R36 -0.00045 A1 0.00142 A2 -0.00101 A3 0.01775 A4 0.01762 A5 0.01716 A6 0.00183 A7 -0.00168 A8 -0.00000 A9 -0.00236 A10 0.00190 A11 -0.00220 A12 0.00285 A13 0.00024 A14 -0.00317 A15 0.00285 A16 -0.00062 A17 -0.00170 A18 -0.00556 A19 0.00972 A20 0.00301 A21 -0.00106 A22 -0.00451 A23 0.01353 A24 0.00000 A25 0.00325 A26 0.00244 A27 -0.01629 A28 -0.00256 A29 -0.00108 A30 0.00225 A31 0.00018 A32 -0.00060 A33 -0.00183 A34 0.00110 A35 0.00005 A36 0.00122 A37 -0.00234 A38 -0.00139 A39 0.00190 A40 0.00065 A41 0.00096 A42 -0.00017 A43 -0.00070 A44 0.00254 A45 -0.00442 A46 0.00215 A47 0.01103 A48 0.00120 A49 -0.01248 A50 0.00830 A51 -0.00089 A52 -0.00744 A53 -0.02675 A54 0.02664 A55 0.00030 A56 -0.00174 A57 0.00081 A58 0.00095 A59 -0.00323 A60 -0.00156 A61 0.00461 D1 0.00863 D2 -0.00140 D3 0.00208 D4 -0.00060 D5 0.03030 D6 0.03396 D7 0.03250 D8 -0.00775 D9 -0.00204 D10 0.06214 D11 0.06785 D12 -0.00177 D13 0.00956 D14 0.00809 D15 -0.02173 D16 -0.01039 D17 -0.01187 D18 -0.02280 D19 -0.01747 D20 -0.00418 D21 0.00115 D22 0.01595 D23 0.01857 D24 -0.00224 D25 0.00039 D26 0.00860 D27 0.01458 D28 -0.00071 D29 -0.00605 D30 -0.00022 D31 -0.00616 D32 -0.01112 D33 0.00112 D34 0.01906 D35 0.01767 D36 0.01451 D37 0.01948 D38 0.01808 D39 0.01493 D40 0.01853 D41 0.01713 D42 0.01398 D43 0.29310 D44 0.30495 D45 0.29932 D46 0.31116 D47 0.30368 D48 0.31553 D49 -0.26005 D50 -0.24202 D51 -0.27167 D52 -0.25364 D53 -0.25796 D54 -0.23993 D55 -0.04314 D56 -0.03764 D57 -0.04316 D58 -0.03767 D59 -0.04021 D60 -0.03472 D61 -0.05821 D62 -0.06443 D63 -0.05912 D64 -0.06534 D65 -0.05909 D66 -0.06532 D67 0.00717 D68 -0.00993 D69 0.01316 D70 -0.00395 D71 0.00044 D72 0.00616 D73 -0.01032 D74 -0.00460 D75 -0.00358 D76 -0.01639 D77 0.01295 D78 0.00014 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.56208 0.42891 0.00901 Cosine: 0.995 > 0.500 Length: 1.007 GDIIS step was calculated using 3 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.01162400 RMS(Int)= 0.00010239 Iteration 2 RMS(Cart)= 0.00011613 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30309 0.00031 -0.00107 0.00050 -0.00056 3.30253 R2 3.19802 0.00008 0.00015 -0.00005 0.00011 3.19813 R3 2.66451 -0.00019 -0.00005 -0.00028 -0.00033 2.66418 R4 1.83236 0.00001 -0.00001 -0.00001 -0.00002 1.83234 R5 2.60043 0.00061 0.00010 -0.00028 -0.00019 2.60024 R6 1.91745 0.00015 -0.00012 -0.00005 -0.00017 1.91728 R7 1.91049 0.00029 -0.00006 -0.00007 -0.00013 1.91036 R8 2.82966 0.00023 0.00043 0.00030 0.00073 2.83039 R9 2.64875 0.00052 -0.00061 0.00032 -0.00029 2.64846 R10 2.50978 0.00006 -0.00008 -0.00014 -0.00021 2.50957 R11 2.52416 0.00036 -0.00002 -0.00007 -0.00009 2.52407 R12 2.53623 -0.00023 -0.00005 0.00012 0.00007 2.53631 R13 2.55263 -0.00029 0.00013 0.00011 0.00024 2.55287 R14 2.51093 0.00008 -0.00014 -0.00006 -0.00020 2.51073 R15 2.90918 -0.00005 -0.00046 0.00028 -0.00018 2.90900 R16 2.08362 -0.00001 0.00010 0.00007 0.00017 2.08379 R17 2.08208 -0.00000 0.00007 -0.00003 0.00004 2.08212 R18 2.83432 0.00010 0.00008 -0.00024 -0.00016 2.83417 R19 2.07019 -0.00010 0.00010 -0.00000 0.00009 2.07028 R20 2.06730 0.00040 0.00013 0.00004 0.00017 2.06747 R21 2.84742 0.00014 -0.00065 -0.00058 -0.00123 2.84619 R22 2.06829 -0.00003 0.00005 0.00004 0.00009 2.06838 R23 2.06331 0.00003 0.00018 0.00009 0.00027 2.06358 R24 2.83549 -0.00006 -0.00014 -0.00001 -0.00015 2.83534 R25 2.06874 -0.00000 -0.00004 -0.00007 -0.00011 2.06863 R26 2.07207 -0.00004 0.00003 0.00005 0.00008 2.07215 R27 2.06114 -0.00001 0.00003 0.00001 0.00004 2.06118 R28 2.82921 -0.00004 -0.00020 -0.00011 -0.00031 2.82890 R29 2.06886 -0.00012 -0.00010 0.00025 0.00015 2.06902 R30 2.06888 -0.00010 0.00002 -0.00027 -0.00025 2.06863 R31 2.06111 0.00033 0.00001 0.00005 0.00006 2.06117 R32 2.67461 -0.00019 -0.00017 -0.00006 -0.00022 2.67438 R33 2.59366 -0.00081 0.00068 0.00006 0.00074 2.59440 R34 2.63862 0.00006 0.00028 0.00004 0.00032 2.63894 R35 2.04407 -0.00007 -0.00011 -0.00000 -0.00011 2.04396 R36 2.06383 -0.00019 -0.00007 -0.00005 -0.00012 2.06371 A1 1.58947 -0.00013 -0.00004 -0.00011 -0.00015 1.58932 A2 1.90371 0.00005 0.00019 0.00021 0.00040 1.90412 A3 1.96665 0.00015 -0.00028 0.00054 0.00026 1.96691 A4 2.07353 -0.00023 -0.00045 0.00052 0.00007 2.07360 A5 1.97369 0.00003 -0.00016 0.00070 0.00054 1.97423 A6 2.16288 0.00066 0.00035 0.00021 0.00056 2.16344 A7 2.12442 -0.00045 -0.00030 -0.00011 -0.00041 2.12401 A8 1.99586 -0.00022 -0.00004 -0.00009 -0.00013 1.99573 A9 2.06643 0.00003 -0.00007 -0.00003 -0.00010 2.06633 A10 2.02068 0.00008 0.00016 0.00003 0.00018 2.02087 A11 1.83823 0.00016 0.00003 0.00010 0.00013 1.83836 A12 1.95865 -0.00009 0.00008 0.00014 0.00023 1.95888 A13 1.96143 -0.00004 -0.00017 0.00014 -0.00003 1.96140 A14 1.91474 -0.00002 0.00007 -0.00035 -0.00028 1.91447 A15 1.91505 -0.00006 0.00025 0.00002 0.00027 1.91532 A16 1.87568 0.00005 -0.00025 -0.00008 -0.00032 1.87536 A17 1.98355 0.00007 0.00111 -0.00003 0.00109 1.98463 A18 1.88941 -0.00001 -0.00077 -0.00044 -0.00121 1.88821 A19 1.89120 -0.00009 0.00056 0.00021 0.00078 1.89198 A20 1.92811 -0.00008 -0.00028 0.00008 -0.00020 1.92791 A21 1.91212 0.00003 -0.00028 0.00031 0.00003 1.91215 A22 1.85464 0.00008 -0.00044 -0.00015 -0.00059 1.85405 A23 1.96180 0.00072 0.00105 0.00041 0.00147 1.96327 A24 1.84233 -0.00019 -0.00046 -0.00032 -0.00078 1.84155 A25 1.85259 -0.00019 -0.00006 0.00031 0.00025 1.85285 A26 1.97768 -0.00050 -0.00047 -0.00060 -0.00107 1.97661 A27 1.94574 0.00015 -0.00002 0.00040 0.00038 1.94612 A28 1.87558 -0.00002 -0.00008 -0.00020 -0.00028 1.87530 A29 1.92347 0.00000 -0.00002 0.00005 0.00002 1.92349 A30 1.91533 -0.00007 0.00004 -0.00016 -0.00013 1.91521 A31 1.93345 0.00003 0.00002 0.00005 0.00007 1.93352 A32 1.86259 0.00006 0.00005 0.00010 0.00015 1.86274 A33 1.92221 -0.00005 0.00009 0.00032 0.00042 1.92263 A34 1.90540 0.00002 -0.00018 -0.00036 -0.00054 1.90485 A35 1.93990 0.00024 0.00047 -0.00035 0.00012 1.94002 A36 1.95524 0.00005 0.00015 0.00091 0.00106 1.95630 A37 1.91925 -0.00026 -0.00030 -0.00021 -0.00051 1.91874 A38 1.87787 -0.00009 -0.00042 -0.00054 -0.00096 1.87690 A39 1.88740 -0.00003 0.00016 0.00028 0.00044 1.88784 A40 1.88179 0.00008 -0.00007 -0.00011 -0.00018 1.88161 A41 2.18618 -0.00015 -0.00013 0.00000 -0.00013 2.18605 A42 2.05639 0.00005 0.00014 0.00011 0.00026 2.05664 A43 2.04049 0.00010 -0.00002 -0.00012 -0.00014 2.04035 A44 2.02293 0.00012 -0.00002 -0.00004 -0.00006 2.02287 A45 2.14923 -0.00024 -0.00011 0.00009 -0.00002 2.14921 A46 2.10969 0.00012 0.00016 -0.00006 0.00011 2.10980 A47 2.09850 0.00057 0.00212 -0.00028 0.00185 2.10034 A48 1.92700 0.00016 0.00014 -0.00004 0.00010 1.92710 A49 2.25739 -0.00073 -0.00223 0.00032 -0.00191 2.25548 A50 2.11018 0.00117 0.00123 0.00058 0.00181 2.11199 A51 1.94782 0.00011 -0.00012 -0.00001 -0.00013 1.94769 A52 2.22517 -0.00128 -0.00111 -0.00057 -0.00168 2.22349 A53 2.14434 0.00020 -0.00026 -0.00009 -0.00035 2.14399 A54 2.12832 -0.00012 0.00036 0.00002 0.00038 2.12870 A55 2.01046 -0.00009 -0.00009 0.00008 -0.00001 2.01045 A56 1.96459 0.00007 0.00005 0.00025 0.00029 1.96489 A57 2.17298 -0.00002 -0.00034 -0.00026 -0.00060 2.17239 A58 2.14559 -0.00005 0.00029 0.00001 0.00030 2.14589 A59 2.17014 0.00001 -0.00016 -0.00009 -0.00024 2.16989 A60 2.01813 -0.00003 0.00013 0.00023 0.00036 2.01849 A61 2.09479 0.00002 0.00005 -0.00012 -0.00007 2.09472 D1 -3.12492 0.00003 -0.00155 -0.00031 -0.00185 -3.12677 D2 -0.00740 0.00005 -0.00015 -0.00007 -0.00023 -0.00762 D3 0.00494 -0.00003 -0.00005 -0.00057 -0.00062 0.00432 D4 -3.13067 0.00003 -0.00009 -0.00003 -0.00012 -3.13079 D5 -3.11569 -0.00008 0.00193 0.00918 0.01110 -3.10459 D6 1.08503 -0.00010 0.00178 0.00946 0.01123 1.09626 D7 -1.03135 -0.00007 0.00216 0.00935 0.01150 -1.01985 D8 0.13956 0.00000 -0.00129 0.00000 -0.00129 0.13827 D9 -3.05735 0.00006 -0.00059 -0.00016 -0.00074 -3.05809 D10 2.50660 -0.00003 -0.00240 0.00240 -0.00000 2.50660 D11 -0.69031 0.00003 -0.00170 0.00224 0.00054 -0.68977 D12 1.19918 0.00036 -0.00043 -0.00515 -0.00558 1.19360 D13 -2.91990 0.00005 -0.00068 -0.00587 -0.00655 -2.92645 D14 -0.93225 -0.00013 -0.00100 -0.00610 -0.00710 -0.93935 D15 -1.93285 0.00026 -0.00356 -0.00668 -0.01024 -1.94309 D16 0.23126 -0.00004 -0.00382 -0.00739 -0.01121 0.22005 D17 2.21891 -0.00022 -0.00413 -0.00763 -0.01176 2.20715 D18 -0.00011 0.00005 -0.00219 -0.00323 -0.00542 -0.00553 D19 -3.13720 -0.00004 -0.00329 -0.00255 -0.00584 3.14014 D20 3.13255 0.00013 0.00074 -0.00180 -0.00107 3.13148 D21 -0.00454 0.00004 -0.00036 -0.00113 -0.00149 -0.00603 D22 3.13162 0.00009 0.00310 0.00247 0.00557 3.13719 D23 -0.01584 0.00002 0.00314 0.00194 0.00507 -0.01077 D24 -0.00126 0.00000 0.00025 0.00107 0.00132 0.00006 D25 3.13447 -0.00006 0.00028 0.00055 0.00083 3.13529 D26 0.01993 -0.00000 0.00124 0.00036 0.00159 0.02152 D27 -3.13956 -0.00004 0.00079 0.00014 0.00094 -3.13862 D28 3.13335 0.00001 0.00104 0.00035 0.00139 3.13474 D29 0.04572 -0.00003 0.00036 0.00051 0.00086 0.04659 D30 -0.04736 0.00005 -0.00168 -0.00081 -0.00249 -0.04985 D31 3.11199 0.00008 -0.00124 -0.00060 -0.00184 3.11014 D32 0.00928 -0.00005 0.00056 0.00042 0.00098 0.01026 D33 -3.11528 -0.00008 -0.00135 -0.00099 -0.00235 -3.11762 D34 3.12818 0.00005 -0.00040 0.00111 0.00071 3.12889 D35 -1.00602 -0.00001 -0.00057 0.00088 0.00030 -1.00572 D36 0.99839 0.00003 -0.00119 0.00058 -0.00061 0.99778 D37 -1.04358 0.00002 -0.00024 0.00116 0.00091 -1.04267 D38 1.10541 -0.00004 -0.00042 0.00092 0.00050 1.10591 D39 3.10982 0.00000 -0.00104 0.00062 -0.00041 3.10941 D40 1.01328 0.00004 -0.00035 0.00087 0.00052 1.01380 D41 -3.12092 -0.00003 -0.00053 0.00064 0.00011 -3.12081 D42 -1.11650 0.00001 -0.00115 0.00034 -0.00081 -1.11731 D43 1.47970 0.00001 0.00109 0.00485 0.00594 1.48563 D44 -1.63273 -0.00004 -0.00064 0.00457 0.00393 -1.62880 D45 -0.64795 0.00003 0.00151 0.00537 0.00688 -0.64107 D46 2.52281 -0.00002 -0.00022 0.00510 0.00487 2.52768 D47 -2.68534 -0.00004 0.00237 0.00533 0.00770 -2.67764 D48 0.48542 -0.00009 0.00064 0.00505 0.00569 0.49111 D49 -2.23115 -0.00019 0.00439 -0.00228 0.00212 -2.22903 D50 0.89768 -0.00014 0.00559 -0.00178 0.00380 0.90148 D51 1.96509 -0.00011 0.00456 -0.00172 0.00284 1.96793 D52 -1.18927 -0.00006 0.00576 -0.00123 0.00453 -1.18474 D53 -0.15344 0.00017 0.00502 -0.00132 0.00370 -0.14975 D54 2.97539 0.00021 0.00621 -0.00083 0.00538 2.98077 D55 2.25426 -0.00000 0.00038 0.00525 0.00563 2.25989 D56 -0.90373 -0.00004 -0.00003 0.00506 0.00503 -0.89869 D57 -1.98266 0.00003 0.00045 0.00530 0.00575 -1.97691 D58 1.14254 -0.00000 0.00005 0.00511 0.00515 1.14769 D59 0.12253 0.00003 0.00026 0.00478 0.00504 0.12757 D60 -3.03545 -0.00000 -0.00014 0.00458 0.00444 -3.03101 D61 -1.22431 -0.00018 0.00011 -0.02608 -0.02597 -1.25028 D62 1.91201 -0.00007 0.00140 -0.02687 -0.02546 1.88654 D63 0.87716 -0.00009 0.00000 -0.02639 -0.02639 0.85077 D64 -2.26971 0.00002 0.00129 -0.02718 -0.02589 -2.29560 D65 2.96946 -0.00013 -0.00019 -0.02607 -0.02627 2.94319 D66 -0.17742 -0.00002 0.00110 -0.02686 -0.02576 -0.20318 D67 -0.03083 0.00001 -0.00091 -0.00020 -0.00110 -0.03193 D68 3.12273 -0.00003 -0.00203 -0.00066 -0.00269 3.12004 D69 3.05279 0.00007 -0.00017 -0.00037 -0.00054 3.05225 D70 -0.07684 0.00003 -0.00130 -0.00083 -0.00213 -0.07896 D71 0.00798 -0.00006 0.00031 0.00066 0.00097 0.00895 D72 -3.12874 -0.00017 -0.00088 0.00139 0.00050 -3.12824 D73 3.12268 -0.00001 0.00194 0.00091 0.00285 3.12553 D74 -0.01404 -0.00011 0.00074 0.00164 0.00238 -0.01166 D75 -3.08048 -0.00003 -0.00028 -0.00010 -0.00039 -3.08087 D76 0.04337 -0.00000 0.00171 0.00137 0.00308 0.04644 D77 0.04926 0.00002 0.00082 0.00035 0.00118 0.05044 D78 -3.11008 0.00004 0.00282 0.00183 0.00464 -3.10543 Item Value Threshold Converged? Maximum Force 0.001282 0.002500 YES RMS Force 0.000226 0.001667 YES Maximum Displacement 0.080092 0.010000 NO RMS Displacement 0.011624 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.774397 0.000000 3 N 6.653833 8.571896 0.000000 4 N 2.520653 5.878965 4.165159 0.000000 5 N 6.973353 8.508982 2.303950 4.739073 0.000000 6 N 5.949698 7.847752 4.128420 4.284509 2.385776 7 C 3.592949 1.409822 7.491757 4.596233 7.365211 8 C 2.819841 2.346239 6.873513 3.758324 7.205580 9 C 3.961409 7.176671 2.986668 1.497779 3.789913 10 C 8.167592 9.176430 4.731490 6.374097 2.430402 11 C 4.044016 4.937936 3.736906 2.523262 4.419314 12 C 6.876694 8.367586 3.531191 4.936063 1.335681 13 C 6.068924 8.077251 1.375989 3.666699 1.342155 14 C 1.747622 3.714072 5.832592 2.294635 6.232617 15 C 2.571545 4.678902 4.460997 1.401504 5.007730 16 C 4.823950 7.407550 2.454667 2.497477 2.398777 17 C 1.692378 6.018404 5.378774 1.328007 5.798874 18 C 4.845411 7.344041 3.669234 3.037604 2.702488 19 H 5.442411 0.969634 9.091813 6.532046 8.807941 20 H 7.622990 9.240185 1.014583 5.154049 2.373872 21 H 6.632838 8.981280 1.010921 4.128432 3.156575 22 H 3.295750 2.092869 7.954819 4.712526 7.675528 23 H 4.011486 2.093911 6.848675 4.446157 6.515911 24 H 2.914643 2.548942 7.763287 4.388499 8.210834 25 H 3.697943 2.547959 6.647288 4.110149 7.161430 26 H 4.169386 7.948179 3.665198 2.078047 4.445667 27 H 4.507930 7.415625 2.565610 2.084765 4.014216 28 H 8.100466 8.684004 5.460574 6.574260 3.202269 29 H 8.705990 10.038445 5.348121 6.940101 3.105681 30 H 8.863245 9.622568 4.667041 6.934045 2.520183 31 H 4.587058 5.224616 3.395441 2.923406 3.573888 32 H 4.654123 5.901375 3.121790 2.790171 4.358115 33 H 4.400442 4.265660 4.625788 3.409115 5.280978 34 H 2.471034 7.025383 5.706304 2.120390 6.097634 35 H 4.206497 7.122694 4.594265 2.873473 3.793875 6 7 8 9 10 6 N 0.000000 7 C 6.562822 0.000000 8 C 6.676261 1.539376 0.000000 9 C 3.781122 5.903131 5.123567 0.000000 10 C 2.431151 8.076260 8.354850 5.708301 0.000000 11 C 4.791356 3.970022 3.230708 3.009569 6.125856 12 C 1.350923 7.177286 7.249225 4.209015 1.500398 13 C 2.754792 6.893793 6.481932 2.565779 3.666119 14 C 5.636194 2.544758 1.499776 3.724367 7.543608 15 C 4.747057 3.494817 2.595871 2.559790 6.569532 16 C 2.409947 6.116086 5.670864 1.506137 4.204663 17 C 4.905816 4.718659 3.918240 2.469239 7.197716 18 C 1.328623 5.995903 5.858686 2.538807 3.636201 19 H 8.034589 1.955073 3.211931 7.789837 9.227780 20 H 4.575369 8.219270 7.674959 3.991971 4.652192 21 H 4.728334 7.882853 7.100385 2.826007 5.567578 22 H 6.540859 1.102696 2.174747 6.072730 8.221053 23 H 5.775974 1.101812 2.174713 5.575287 7.102345 24 H 7.613537 2.150027 1.095545 5.818008 9.391119 25 H 6.984610 2.151739 1.094058 5.309456 8.450933 26 H 4.214931 6.643144 5.828757 1.094541 6.256574 27 H 4.562336 6.253170 5.306351 1.091999 6.198966 28 H 2.676688 7.645123 8.116892 6.143889 1.094672 29 H 2.766844 8.886322 9.163562 6.190402 1.096533 30 H 3.343158 8.601134 8.831765 6.183523 1.090728 31 H 3.977878 4.210098 3.846387 3.142651 5.103777 32 H 5.158520 4.996725 4.088887 2.850984 6.379517 33 H 5.672257 3.553845 2.826153 4.070237 6.841467 34 H 5.079023 5.715048 4.965888 2.728069 7.446719 35 H 2.052816 5.727332 5.620289 2.760700 4.482697 11 12 13 14 15 11 C 0.000000 12 C 4.899048 0.000000 13 C 3.593480 2.300062 0.000000 14 C 2.573366 6.296348 5.379640 0.000000 15 C 1.496991 5.242588 4.071071 1.372896 0.000000 16 C 3.259321 2.704541 1.415224 4.407526 3.202621 17 C 3.689727 5.798651 4.788332 2.455181 2.293996 18 C 4.004911 2.269772 2.373882 4.649767 3.715971 19 H 5.576961 8.554443 8.509473 4.466154 5.371473 20 H 4.477248 3.706151 2.000003 6.723083 5.359068 21 H 4.076800 4.303074 2.062989 5.966502 4.610515 22 H 4.634060 7.333175 7.220385 2.801247 3.870997 23 H 3.528183 6.291730 6.187068 2.789036 3.332394 24 H 4.171112 8.255230 7.417852 2.144363 3.396625 25 H 2.918984 7.366591 6.437541 2.131869 2.781457 26 H 4.051375 4.773852 3.266653 4.356425 3.388416 27 H 2.853789 4.725350 2.684565 4.023197 2.773398 28 H 6.220457 2.141074 4.337569 7.446819 6.623610 29 H 6.999333 2.136489 4.264958 8.263846 7.305411 30 H 6.375360 2.145281 3.859597 8.084169 7.033358 31 H 1.094877 3.967116 3.005743 3.217850 2.150058 32 H 1.094673 5.101207 3.365650 3.347581 2.161408 33 H 1.090724 5.737035 4.575106 2.711978 2.131696 34 H 4.626985 6.048112 5.087310 3.524982 3.315493 35 H 4.358822 3.248166 3.381170 4.363075 3.691821 16 17 18 19 20 16 C 0.000000 17 C 3.469730 0.000000 18 C 1.396466 3.648599 0.000000 19 H 7.871701 6.662294 7.671711 0.000000 20 H 3.308846 6.377493 4.370892 9.714827 0.000000 21 H 2.742686 5.256801 4.067002 9.574996 1.690162 22 H 6.286156 4.558310 5.971352 2.371690 8.730011 23 H 5.538693 4.796235 5.363965 2.346908 7.503857 24 H 6.532056 4.291759 6.726174 3.458093 8.598957 25 H 5.833272 4.544687 6.208347 3.441022 7.374594 26 H 2.183582 2.500938 2.947335 8.571344 4.635536 27 H 2.160257 3.167452 3.436848 8.095666 3.563343 28 H 4.684053 7.328967 3.930980 8.632528 5.454305 29 H 4.701664 7.647886 4.005327 10.079470 5.266383 30 H 4.704326 7.881924 4.410846 9.684695 4.362514 31 H 2.859973 4.112331 3.430856 5.705139 4.028377 32 H 3.264891 4.042627 4.320918 6.585817 3.857993 33 H 4.329330 4.421047 4.984201 4.934036 5.259108 34 H 3.723652 1.081618 3.811025 7.638886 6.702635 35 H 2.160699 3.079353 1.092069 7.447808 5.373473 21 22 23 24 25 21 H 0.000000 22 H 8.314274 0.000000 23 H 7.353328 1.777246 0.000000 24 H 7.896447 2.503525 3.065148 0.000000 25 H 6.896876 3.066093 2.510663 1.751326 0.000000 26 H 3.291387 6.680532 6.408614 6.398556 6.123129 27 H 2.205812 6.580778 5.946207 5.979415 5.287434 28 H 6.331159 7.751036 6.637437 9.154914 8.254722 29 H 6.080091 8.932516 7.950323 10.167343 9.336502 30 H 5.559699 8.863248 7.592708 9.895625 8.799633 31 H 3.976351 4.816487 3.506200 4.882741 3.623173 32 H 3.309816 5.664197 4.609884 4.913238 3.671284 33 H 4.991656 4.415481 3.180217 3.754015 2.201990 34 H 5.471932 5.443886 5.788854 5.261339 5.617249 35 H 4.860180 5.519227 5.237244 6.380444 6.148915 26 27 28 29 30 26 H 0.000000 27 H 1.762724 0.000000 28 H 6.750680 6.701453 0.000000 29 H 6.575193 6.754729 1.758306 0.000000 30 H 6.798468 6.506468 1.791909 1.782239 0.000000 31 H 4.225529 3.171953 5.162624 6.021249 5.342128 32 H 3.856663 2.310730 6.643736 7.222838 6.516794 33 H 5.083731 3.849930 6.825759 7.780064 7.028318 34 H 2.304841 3.506913 7.655786 7.754207 8.183205 35 H 2.934047 3.811142 4.627254 4.743070 5.355338 31 32 33 34 35 31 H 0.000000 32 H 1.766187 0.000000 33 H 1.770040 1.765875 0.000000 34 H 4.972222 4.856406 5.433881 0.000000 35 H 3.955625 4.793653 5.291450 3.122442 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.795303 -1.397449 -1.160362 2 8 0 4.602510 2.715548 0.455844 3 7 0 -2.977914 -0.926560 2.114042 4 7 0 0.536696 -1.501022 -0.046065 5 7 0 -3.648291 0.638066 0.561391 6 7 0 -2.715607 0.795559 -1.628865 7 6 0 3.565902 1.954904 -0.122485 8 6 0 3.556710 0.624434 0.651752 9 6 0 -0.871039 -1.921325 0.245433 10 6 0 -4.457095 2.353739 -0.958199 11 6 0 0.569335 0.208648 1.809417 12 6 0 -3.552046 1.198113 -0.647380 13 6 0 -2.841520 -0.394282 0.852526 14 6 0 2.497208 -0.332900 0.193174 15 6 0 1.223849 -0.513916 0.673417 16 6 0 -1.872398 -0.843174 -0.075997 17 6 0 1.237872 -2.047273 -1.032759 18 6 0 -1.898379 -0.204716 -1.317695 19 1 0 4.634880 3.584946 0.027720 20 1 0 -3.769953 -0.541543 2.617842 21 1 0 -2.878230 -1.925283 2.234775 22 1 0 3.739107 1.760094 -1.193927 23 1 0 2.583795 2.445806 -0.030461 24 1 0 4.549154 0.169350 0.561350 25 1 0 3.416716 0.844139 1.714341 26 1 0 -1.026791 -2.840543 -0.327978 27 1 0 -0.895641 -2.187737 1.304149 28 1 0 -3.876791 3.191891 -1.357017 29 1 0 -5.171589 2.065050 -1.738290 30 1 0 -5.005627 2.665887 -0.068612 31 1 0 -0.196144 0.902801 1.447549 32 1 0 0.086047 -0.478988 2.510772 33 1 0 1.313554 0.781923 2.363649 34 1 0 0.845169 -2.825965 -1.672541 35 1 0 -1.207158 -0.512839 -2.105025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5880528 0.2035677 0.1849210 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.1283157776 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70576918 A.U. after 11 cycles Convg = 0.3505D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001004383 RMS 0.000194679 Step number 42 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 7.51D-02 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00001 0.00000 0.00104 0.00264 0.00540 Eigenvalues --- 0.00688 0.01172 0.01242 0.01424 0.01472 Eigenvalues --- 0.01558 0.01754 0.01893 0.02026 0.02134 Eigenvalues --- 0.02242 0.02331 0.02591 0.02779 0.03252 Eigenvalues --- 0.03613 0.04088 0.04659 0.05455 0.05738 Eigenvalues --- 0.05958 0.06122 0.07014 0.07168 0.07465 Eigenvalues --- 0.07538 0.07742 0.09597 0.10375 0.11058 Eigenvalues --- 0.12968 0.13547 0.13654 0.15705 0.15888 Eigenvalues --- 0.15923 0.15989 0.16014 0.16057 0.16114 Eigenvalues --- 0.16208 0.16289 0.16385 0.16983 0.19358 Eigenvalues --- 0.21908 0.22281 0.22897 0.23145 0.23753 Eigenvalues --- 0.24341 0.24828 0.24947 0.25114 0.25613 Eigenvalues --- 0.26615 0.26999 0.28577 0.30310 0.31461 Eigenvalues --- 0.32641 0.33803 0.34256 0.34383 0.34456 Eigenvalues --- 0.34479 0.34518 0.34557 0.34645 0.34674 Eigenvalues --- 0.34707 0.34716 0.34765 0.34934 0.35509 Eigenvalues --- 0.35802 0.37482 0.40892 0.41045 0.41594 Eigenvalues --- 0.42584 0.44059 0.44910 0.49296 0.50241 Eigenvalues --- 0.50642 0.51374 0.52066 0.52907 0.55148 Eigenvalues --- 0.60916 0.61263 0.62361 0.953091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000100 Eigenvector: 1 R1 -0.01082 R2 0.00024 R3 0.00153 R4 -0.00010 R5 0.00073 R6 -0.00003 R7 0.00002 R8 -0.01170 R9 -0.00574 R10 0.00241 R11 -0.00009 R12 -0.00278 R13 -0.00162 R14 0.00207 R15 -0.00187 R16 -0.00241 R17 0.00147 R18 0.00319 R19 -0.00063 R20 0.00129 R21 0.00699 R22 0.00143 R23 0.00255 R24 0.00072 R25 0.00089 R26 -0.00057 R27 0.00042 R28 -0.00139 R29 -0.00073 R30 0.00286 R31 0.00081 R32 0.00177 R33 0.00008 R34 -0.00102 R35 0.00008 R36 -0.00047 A1 0.00180 A2 -0.00224 A3 0.01294 A4 0.01033 A5 0.01004 A6 -0.00090 A7 0.00072 A8 0.00018 A9 -0.00167 A10 0.00166 A11 -0.00238 A12 0.00194 A13 -0.00105 A14 -0.00095 A15 0.00210 A16 0.00035 A17 -0.00319 A18 -0.00181 A19 0.00730 A20 0.00281 A21 -0.00262 A22 -0.00236 A23 0.00985 A24 0.00205 A25 0.00036 A26 0.00493 A27 -0.01596 A28 -0.00092 A29 -0.00144 A30 0.00313 A31 -0.00010 A32 -0.00085 A33 -0.00469 A34 0.00401 A35 0.00449 A36 -0.00735 A37 -0.00140 A38 0.00312 A39 0.00032 A40 0.00103 A41 0.00053 A42 -0.00098 A43 0.00055 A44 0.00255 A45 -0.00484 A46 0.00262 A47 0.01325 A48 0.00092 A49 -0.01442 A50 0.00451 A51 0.00036 A52 -0.00484 A53 -0.02130 A54 0.02222 A55 -0.00078 A56 -0.00321 A57 0.00265 A58 0.00059 A59 -0.00205 A60 -0.00350 A61 0.00527 D1 0.01197 D2 0.00103 D3 0.00571 D4 0.00007 D5 -0.06437 D6 -0.06280 D7 -0.06390 D8 -0.00457 D9 0.00255 D10 0.03953 D11 0.04664 D12 0.04827 D13 0.06185 D14 0.06187 D15 0.04760 D16 0.06117 D17 0.06119 D18 0.01812 D19 0.01123 D20 0.01876 D21 0.01187 D22 -0.01047 D23 -0.00493 D24 -0.01109 D25 -0.00554 D26 0.00539 D27 0.01244 D28 -0.00402 D29 -0.01071 D30 0.00794 D31 0.00096 D32 -0.01653 D33 0.00754 D34 0.00776 D35 0.00788 D36 0.00793 D37 0.00818 D38 0.00829 D39 0.00835 D40 0.00928 D41 0.00939 D42 0.00944 D43 0.27760 D44 0.29051 D45 0.28012 D46 0.29303 D47 0.28292 D48 0.29583 D49 -0.21927 D50 -0.20260 D51 -0.23266 D52 -0.21599 D53 -0.22317 D54 -0.20649 D55 -0.08001 D56 -0.07355 D57 -0.08003 D58 -0.07357 D59 -0.07305 D60 -0.06658 D61 0.15228 D62 0.16036 D63 0.15435 D64 0.16244 D65 0.14992 D66 0.15800 D67 0.01127 D68 -0.00451 D69 0.01871 D70 0.00293 D71 -0.00712 D72 -0.01459 D73 -0.01882 D74 -0.02629 D75 -0.00404 D76 -0.02916 D77 0.01130 D78 -0.01382 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.06158 -0.01568 -0.01724 -0.02866 Cosine: 0.999 > 0.500 Length: 1.020 GDIIS step was calculated using 4 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.01719701 RMS(Int)= 0.00011592 Iteration 2 RMS(Cart)= 0.00015921 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30253 0.00035 -0.00005 0.00080 0.00075 3.30327 R2 3.19813 0.00003 -0.00002 0.00014 0.00013 3.19826 R3 2.66418 -0.00011 0.00000 -0.00021 -0.00021 2.66397 R4 1.83234 0.00001 -0.00000 -0.00000 -0.00000 1.83234 R5 2.60024 0.00072 -0.00003 0.00127 0.00125 2.60149 R6 1.91728 0.00022 -0.00000 0.00027 0.00027 1.91755 R7 1.91036 0.00033 -0.00001 0.00037 0.00036 1.91072 R8 2.83039 0.00005 0.00006 0.00097 0.00104 2.83143 R9 2.64846 0.00048 -0.00001 0.00032 0.00032 2.64878 R10 2.50957 0.00015 0.00001 0.00007 0.00008 2.50965 R11 2.52407 0.00037 -0.00001 0.00014 0.00013 2.52420 R12 2.53631 -0.00024 0.00002 -0.00011 -0.00009 2.53622 R13 2.55287 -0.00035 0.00002 -0.00009 -0.00007 2.55281 R14 2.51073 0.00012 -0.00001 -0.00016 -0.00016 2.51057 R15 2.90900 -0.00002 0.00001 0.00023 0.00024 2.90924 R16 2.08379 -0.00005 0.00000 -0.00011 -0.00011 2.08368 R17 2.08212 -0.00002 -0.00000 0.00002 0.00002 2.08214 R18 2.83417 0.00012 -0.00001 0.00010 0.00009 2.83426 R19 2.07028 -0.00010 0.00000 -0.00013 -0.00012 2.07016 R20 2.06747 0.00034 -0.00001 0.00036 0.00035 2.06782 R21 2.84619 0.00034 -0.00007 0.00014 0.00007 2.84626 R22 2.06838 -0.00005 -0.00001 -0.00020 -0.00021 2.06817 R23 2.06358 -0.00006 0.00000 -0.00044 -0.00043 2.06315 R24 2.83534 -0.00002 0.00000 -0.00005 -0.00005 2.83529 R25 2.06863 0.00001 -0.00001 -0.00008 -0.00009 2.06854 R26 2.07215 -0.00004 0.00001 0.00004 0.00005 2.07219 R27 2.06118 -0.00001 0.00000 -0.00000 -0.00000 2.06117 R28 2.82890 0.00008 -0.00000 0.00001 0.00001 2.82891 R29 2.06902 -0.00008 0.00003 0.00024 0.00027 2.06928 R30 2.06863 -0.00009 -0.00004 -0.00022 -0.00026 2.06838 R31 2.06117 0.00034 0.00000 0.00043 0.00043 2.06160 R32 2.67438 -0.00012 -0.00001 -0.00024 -0.00025 2.67414 R33 2.59440 -0.00098 0.00004 -0.00087 -0.00083 2.59356 R34 2.63894 -0.00002 0.00000 0.00012 0.00012 2.63906 R35 2.04396 -0.00004 -0.00000 -0.00002 -0.00002 2.04394 R36 2.06371 -0.00014 0.00001 -0.00011 -0.00010 2.06361 A1 1.58932 -0.00007 0.00000 -0.00013 -0.00013 1.58919 A2 1.90412 -0.00001 0.00000 0.00010 0.00010 1.90422 A3 1.96691 0.00014 0.00000 -0.00095 -0.00095 1.96595 A4 2.07360 -0.00020 0.00004 -0.00204 -0.00201 2.07159 A5 1.97423 -0.00000 0.00002 -0.00146 -0.00145 1.97278 A6 2.16344 0.00046 0.00007 0.00006 0.00012 2.16356 A7 2.12401 -0.00031 -0.00006 0.00009 0.00002 2.12403 A8 1.99573 -0.00015 -0.00000 -0.00014 -0.00014 1.99559 A9 2.06633 0.00004 -0.00000 0.00017 0.00017 2.06650 A10 2.02087 0.00004 -0.00001 -0.00007 -0.00008 2.02079 A11 1.83836 0.00013 -0.00000 0.00030 0.00030 1.83866 A12 1.95888 -0.00010 0.00001 -0.00015 -0.00014 1.95873 A13 1.96140 -0.00002 0.00001 -0.00008 -0.00007 1.96133 A14 1.91447 -0.00003 -0.00003 -0.00026 -0.00028 1.91419 A15 1.91532 -0.00005 0.00002 0.00004 0.00006 1.91538 A16 1.87536 0.00006 -0.00001 0.00013 0.00013 1.87548 A17 1.98463 -0.00006 -0.00001 -0.00054 -0.00055 1.98408 A18 1.88821 0.00010 -0.00003 0.00003 0.00000 1.88821 A19 1.89198 -0.00013 0.00003 -0.00034 -0.00032 1.89166 A20 1.92791 -0.00008 0.00002 0.00012 0.00014 1.92805 A21 1.91215 0.00009 0.00001 0.00025 0.00026 1.91241 A22 1.85405 0.00008 -0.00002 0.00055 0.00053 1.85458 A23 1.96327 0.00039 0.00003 -0.00018 -0.00015 1.96312 A24 1.84155 -0.00007 -0.00005 -0.00055 -0.00060 1.84095 A25 1.85285 -0.00017 0.00001 -0.00043 -0.00042 1.85243 A26 1.97661 -0.00034 -0.00004 -0.00100 -0.00104 1.97556 A27 1.94612 0.00022 0.00005 0.00206 0.00212 1.94823 A28 1.87530 -0.00005 -0.00000 -0.00000 -0.00001 1.87529 A29 1.92349 0.00001 0.00001 0.00010 0.00011 1.92360 A30 1.91521 -0.00006 -0.00002 -0.00028 -0.00030 1.91491 A31 1.93352 0.00003 0.00001 0.00010 0.00010 1.93362 A32 1.86274 0.00005 -0.00000 0.00020 0.00019 1.86293 A33 1.92263 -0.00006 0.00005 0.00026 0.00032 1.92294 A34 1.90485 0.00003 -0.00005 -0.00038 -0.00043 1.90442 A35 1.94002 0.00019 -0.00008 0.00004 -0.00003 1.93999 A36 1.95630 0.00002 0.00014 0.00070 0.00084 1.95714 A37 1.91874 -0.00019 -0.00001 -0.00033 -0.00034 1.91840 A38 1.87690 -0.00005 -0.00008 -0.00068 -0.00076 1.87614 A39 1.88784 -0.00007 0.00001 -0.00002 -0.00002 1.88782 A40 1.88161 0.00009 0.00003 0.00026 0.00029 1.88190 A41 2.18605 -0.00012 0.00001 -0.00013 -0.00012 2.18593 A42 2.05664 0.00001 0.00000 0.00001 0.00002 2.05666 A43 2.04035 0.00012 -0.00001 0.00010 0.00009 2.04044 A44 2.02287 0.00011 -0.00001 -0.00018 -0.00019 2.02267 A45 2.14921 -0.00019 0.00003 0.00022 0.00025 2.14945 A46 2.10980 0.00009 -0.00001 -0.00003 -0.00005 2.10975 A47 2.10034 0.00030 -0.00002 0.00043 0.00041 2.10075 A48 1.92710 0.00015 0.00001 -0.00004 -0.00002 1.92708 A49 2.25548 -0.00045 0.00001 -0.00039 -0.00039 2.25509 A50 2.11199 0.00088 0.00007 0.00125 0.00132 2.11331 A51 1.94769 0.00013 -0.00002 0.00029 0.00028 1.94797 A52 2.22349 -0.00100 -0.00005 -0.00154 -0.00160 2.22189 A53 2.14399 0.00035 0.00003 0.00262 0.00265 2.14664 A54 2.12870 -0.00026 -0.00005 -0.00253 -0.00258 2.12612 A55 2.01045 -0.00009 0.00002 -0.00009 -0.00007 2.01038 A56 1.96489 -0.00005 0.00000 0.00003 0.00003 1.96492 A57 2.17239 0.00008 -0.00001 0.00003 0.00002 2.17241 A58 2.14589 -0.00003 0.00000 -0.00006 -0.00006 2.14583 A59 2.16989 0.00005 -0.00001 0.00018 0.00018 2.17007 A60 2.01849 -0.00005 0.00003 0.00018 0.00021 2.01870 A61 2.09472 -0.00000 -0.00002 -0.00037 -0.00039 2.09432 D1 -3.12677 0.00006 0.00004 0.00092 0.00096 -3.12581 D2 -0.00762 0.00006 -0.00003 0.00086 0.00083 -0.00679 D3 0.00432 -0.00001 -0.00002 -0.00018 -0.00020 0.00413 D4 -3.13079 0.00002 0.00003 0.00023 0.00025 -3.13054 D5 -3.10459 -0.00012 0.00091 -0.00207 -0.00116 -3.10575 D6 1.09626 -0.00012 0.00093 -0.00187 -0.00093 1.09533 D7 -1.01985 -0.00011 0.00093 -0.00187 -0.00094 -1.02079 D8 0.13827 0.00003 -0.00001 0.00119 0.00117 0.13945 D9 -3.05809 0.00006 -0.00005 0.00127 0.00122 -3.05687 D10 2.50660 -0.00003 0.00008 -0.00473 -0.00465 2.50195 D11 -0.68977 -0.00000 0.00004 -0.00464 -0.00460 -0.69437 D12 1.19360 0.00026 -0.00099 -0.00664 -0.00763 1.18598 D13 -2.92645 0.00003 -0.00106 -0.00837 -0.00943 -2.93588 D14 -0.93935 -0.00013 -0.00108 -0.00880 -0.00988 -0.94922 D15 -1.94309 0.00021 -0.00132 -0.00741 -0.00873 -1.95181 D16 0.22005 -0.00002 -0.00139 -0.00914 -0.01053 0.20952 D17 2.20715 -0.00018 -0.00141 -0.00957 -0.01098 2.19617 D18 -0.00553 0.00006 -0.00066 0.00018 -0.00048 -0.00601 D19 3.14014 0.00003 -0.00040 0.00051 0.00012 3.14026 D20 3.13148 0.00011 -0.00036 0.00090 0.00054 3.13203 D21 -0.00603 0.00008 -0.00009 0.00123 0.00114 -0.00489 D22 3.13719 0.00001 0.00036 0.00014 0.00051 3.13770 D23 -0.01077 -0.00002 0.00032 -0.00025 0.00007 -0.01070 D24 0.00006 -0.00004 0.00007 -0.00056 -0.00050 -0.00043 D25 3.13529 -0.00007 0.00002 -0.00096 -0.00093 3.13436 D26 0.02152 -0.00002 0.00004 -0.00007 -0.00003 0.02149 D27 -3.13862 -0.00005 0.00001 -0.00097 -0.00097 -3.13959 D28 3.13474 -0.00003 0.00001 -0.00039 -0.00037 3.13437 D29 0.04659 -0.00005 0.00005 -0.00048 -0.00043 0.04615 D30 -0.04985 0.00009 -0.00007 0.00077 0.00069 -0.04916 D31 3.11014 0.00013 -0.00004 0.00166 0.00162 3.11176 D32 0.01026 -0.00010 0.00002 -0.00094 -0.00091 0.00934 D33 -3.11762 0.00001 -0.00003 -0.00021 -0.00024 -3.11786 D34 3.12889 0.00006 0.00010 0.00063 0.00073 3.12962 D35 -1.00572 -0.00001 0.00009 0.00044 0.00054 -1.00518 D36 0.99778 0.00008 0.00007 0.00092 0.00100 0.99878 D37 -1.04267 0.00001 0.00009 0.00050 0.00059 -1.04208 D38 1.10591 -0.00006 0.00009 0.00031 0.00039 1.10630 D39 3.10941 0.00002 0.00007 0.00079 0.00085 3.11026 D40 1.01380 0.00003 0.00008 0.00053 0.00061 1.01441 D41 -3.12081 -0.00004 0.00008 0.00034 0.00042 -3.12040 D42 -1.11731 0.00005 0.00005 0.00082 0.00087 -1.11644 D43 1.48563 0.00003 0.00079 0.00811 0.00890 1.49454 D44 -1.62880 0.00002 0.00088 0.00817 0.00905 -1.61975 D45 -0.64107 0.00001 0.00082 0.00837 0.00919 -0.63188 D46 2.52768 0.00000 0.00091 0.00843 0.00934 2.53702 D47 -2.67764 -0.00011 0.00083 0.00748 0.00831 -2.66933 D48 0.49111 -0.00011 0.00092 0.00754 0.00846 0.49957 D49 -2.22903 -0.00010 0.00066 0.01931 0.01997 -2.20906 D50 0.90148 -0.00009 0.00064 0.01917 0.01981 0.92129 D51 1.96793 -0.00005 0.00074 0.02088 0.02161 1.98954 D52 -1.18474 -0.00004 0.00072 0.02073 0.02145 -1.16329 D53 -0.14975 0.00010 0.00073 0.02007 0.02081 -0.12894 D54 2.98077 0.00010 0.00072 0.01993 0.02064 3.00142 D55 2.25989 -0.00001 0.00078 0.00905 0.00983 2.26972 D56 -0.89869 -0.00004 0.00075 0.00822 0.00897 -0.88972 D57 -1.97691 0.00002 0.00078 0.00918 0.00995 -1.96696 D58 1.14769 -0.00001 0.00075 0.00835 0.00909 1.15678 D59 0.12757 0.00004 0.00071 0.00858 0.00929 0.13686 D60 -3.03101 0.00001 0.00068 0.00775 0.00843 -3.02258 D61 -1.25028 -0.00014 -0.00303 -0.02142 -0.02445 -1.27473 D62 1.88654 -0.00010 -0.00334 -0.02180 -0.02514 1.86140 D63 0.85077 -0.00005 -0.00309 -0.02177 -0.02487 0.82591 D64 -2.29560 -0.00001 -0.00341 -0.02215 -0.02556 -2.32115 D65 2.94319 -0.00005 -0.00298 -0.02120 -0.02418 2.91900 D66 -0.20318 -0.00001 -0.00329 -0.02158 -0.02488 -0.22806 D67 -0.03193 0.00001 -0.00007 0.00008 0.00001 -0.03193 D68 3.12004 0.00001 -0.00005 0.00023 0.00018 3.12022 D69 3.05225 0.00005 -0.00011 0.00017 0.00006 3.05230 D70 -0.07896 0.00005 -0.00009 0.00032 0.00023 -0.07874 D71 0.00895 -0.00009 0.00007 -0.00131 -0.00124 0.00771 D72 -3.12824 -0.00012 0.00036 -0.00096 -0.00060 -3.12884 D73 3.12553 -0.00008 -0.00001 -0.00136 -0.00137 3.12416 D74 -0.01166 -0.00011 0.00028 -0.00101 -0.00073 -0.01239 D75 -3.08087 0.00003 0.00007 0.00055 0.00063 -3.08025 D76 0.04644 -0.00008 0.00012 -0.00019 -0.00007 0.04637 D77 0.05044 0.00003 0.00006 0.00044 0.00049 0.05093 D78 -3.10543 -0.00007 0.00011 -0.00031 -0.00020 -3.10563 Item Value Threshold Converged? Maximum Force 0.001004 0.002500 YES RMS Force 0.000195 0.001667 YES Maximum Displacement 0.066432 0.010000 NO RMS Displacement 0.017190 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.778030 0.000000 3 N 6.641769 8.530197 0.000000 4 N 2.520770 5.877119 4.156401 0.000000 5 N 6.967579 8.476623 2.304331 4.733863 0.000000 6 N 5.959071 7.848523 4.129146 4.287812 2.385732 7 C 3.598471 1.409713 7.452025 4.593299 7.334021 8 C 2.820562 2.346527 6.841955 3.758257 7.184150 9 C 3.962065 7.173903 2.990459 1.498327 3.790989 10 C 8.168016 9.154810 4.731889 6.372535 2.430450 11 C 4.043705 4.929774 3.702667 2.524352 4.397121 12 C 6.877435 8.348849 3.531814 4.934623 1.335752 13 C 6.063051 8.048658 1.376648 3.661135 1.342108 14 C 1.748017 3.714039 5.808600 2.294627 6.217336 15 C 2.571525 4.675884 4.437493 1.401672 4.992765 16 C 4.826672 7.399155 2.455292 2.497841 2.398587 17 C 1.692445 6.019219 5.375747 1.328049 5.798774 18 C 4.857759 7.351177 3.669882 3.043634 2.702209 19 H 5.447265 0.969632 9.047141 6.529186 8.771662 20 H 7.609383 9.190447 1.014726 5.144891 2.373472 21 H 6.626753 8.948183 1.011111 4.123755 3.155356 22 H 3.302932 2.092629 7.917690 4.708125 7.643472 23 H 4.018758 2.093773 6.803809 4.442150 6.480868 24 H 2.912678 2.549046 7.736356 4.389653 8.191714 25 H 3.697296 2.548597 6.613041 4.111117 7.140915 26 H 4.168845 7.945275 3.681967 2.077983 4.450394 27 H 4.506143 7.416653 2.570199 2.084761 4.018771 28 H 8.098944 8.669092 5.464637 6.573165 3.205207 29 H 8.717230 10.030089 5.343931 6.942811 3.101955 30 H 8.855404 9.581234 4.667967 6.928122 2.520906 31 H 4.584062 5.191563 3.386900 2.934461 3.567308 32 H 4.657070 5.904274 3.062789 2.784248 4.311695 33 H 4.399852 4.268454 4.584948 3.408055 5.264393 34 H 2.471102 7.026759 5.712506 2.120385 6.104321 35 H 4.230020 7.148493 4.594690 2.885407 3.793555 6 7 8 9 10 6 N 0.000000 7 C 6.563088 0.000000 8 C 6.681472 1.539503 0.000000 9 C 3.779900 5.898850 5.123850 0.000000 10 C 2.431165 8.055815 8.343688 5.708336 0.000000 11 C 4.792359 3.959136 3.227960 3.011877 6.114549 12 C 1.350887 7.158923 7.239300 4.209039 1.500371 13 C 2.754877 6.865642 6.461859 2.567549 3.666180 14 C 5.642184 2.544449 1.499824 3.724835 7.537014 15 C 4.750674 3.489957 2.595282 2.560510 6.562811 16 C 2.410041 6.106880 5.667329 1.506176 4.204704 17 C 4.912880 4.719755 3.918555 2.469779 7.200456 18 C 1.328536 6.002344 5.869004 2.537080 3.636099 19 H 8.033144 1.955044 3.212233 7.785327 9.201854 20 H 4.575210 8.172934 7.638376 3.995620 4.651549 21 H 4.727758 7.851649 7.075981 2.831231 5.566057 22 H 6.536488 1.102637 2.174609 6.066553 8.196718 23 H 5.776977 1.101820 2.174874 5.568844 7.080849 24 H 7.617708 2.150092 1.095480 5.820248 9.379793 25 H 6.993022 2.151751 1.094244 5.311200 8.442913 26 H 4.206126 6.638481 5.829311 1.094430 6.254086 27 H 4.564691 6.252044 5.309181 1.091770 6.203621 28 H 2.673572 7.629730 8.111248 6.144303 1.094626 29 H 2.770369 8.879422 9.162367 6.189484 1.096558 30 H 3.342845 8.562916 8.805905 6.184051 1.090727 31 H 3.989030 4.176267 3.827141 3.164750 5.100062 32 H 5.133953 4.993576 4.098479 2.837476 6.344256 33 H 5.687533 3.555681 2.826960 4.069237 6.843526 34 H 5.086643 5.716944 4.966272 2.728425 7.453773 35 H 2.052830 5.752826 5.646241 2.757340 4.482748 11 12 13 14 15 11 C 0.000000 12 C 4.887966 0.000000 13 C 3.570779 2.300197 0.000000 14 C 2.571965 6.290325 5.364615 0.000000 15 C 1.496997 5.236024 4.055521 1.372455 0.000000 16 C 3.253817 2.704586 1.415092 4.405794 3.199618 17 C 3.690382 5.801626 4.788106 2.455358 2.294067 18 C 4.010639 2.269614 2.373771 4.660264 3.723930 19 H 5.566409 8.532122 8.477890 4.465995 5.367260 20 H 4.439913 3.705844 2.000082 6.696155 5.333729 21 H 4.048488 4.302089 2.062551 5.948776 4.592304 22 H 4.621829 7.311556 7.192237 2.800283 3.864636 23 H 3.512555 6.271694 6.154877 2.788919 3.325700 24 H 4.171720 8.245787 7.400890 2.144455 3.397851 25 H 2.919348 7.359344 6.417565 2.132242 2.782738 26 H 4.054580 4.771853 3.274691 4.356792 3.389294 27 H 2.863572 4.729391 2.688350 4.024949 2.777177 28 H 6.219201 2.141092 4.340053 7.443507 6.621659 29 H 6.989973 2.136269 4.261911 8.265942 7.303875 30 H 6.353233 2.145331 3.860114 8.066456 7.017631 31 H 1.095018 3.967306 3.004792 3.208330 2.150148 32 H 1.094538 5.065406 3.317534 3.353117 2.161901 33 H 1.090954 5.737419 4.554481 2.711932 2.131627 34 H 4.627901 6.055274 5.093874 3.525171 3.315563 35 H 4.374982 3.248069 3.380872 4.387281 3.710893 16 17 18 19 20 16 C 0.000000 17 C 3.473802 0.000000 18 C 1.396531 3.657719 0.000000 19 H 7.861169 6.663213 7.677075 0.000000 20 H 3.308974 6.374215 4.370800 9.661289 0.000000 21 H 2.742967 5.258634 4.066824 9.539322 1.689631 22 H 6.275023 4.559144 5.973804 2.371193 8.686893 23 H 5.527328 4.798015 5.370738 2.347152 7.451813 24 H 6.530082 4.291649 6.735708 3.458005 8.567124 25 H 5.831199 4.544797 6.221113 3.441818 7.334590 26 H 2.182806 2.499803 2.936196 8.566248 4.652456 27 H 2.161615 3.164170 3.437793 8.095216 3.568255 28 H 4.684770 7.328452 3.929320 8.612978 5.458214 29 H 4.700985 7.658180 4.007111 10.068366 5.259674 30 H 4.704335 7.880565 4.410476 9.637547 4.362941 31 H 2.875209 4.119490 3.450022 5.667843 4.014051 32 H 3.235187 4.039562 4.301457 6.583875 3.798365 33 H 4.327904 4.419821 5.000759 4.937602 5.213656 34 H 3.730303 1.081607 3.818826 7.640621 6.709519 35 H 2.160473 3.094157 1.092016 7.472796 5.373271 21 22 23 24 25 21 H 0.000000 22 H 8.286435 0.000000 23 H 7.316722 1.777288 0.000000 24 H 7.877264 2.503492 3.065219 0.000000 25 H 6.868515 3.065994 2.510315 1.751771 0.000000 26 H 3.313278 6.673510 6.401559 6.401489 6.125520 27 H 2.206292 6.577583 5.942861 5.984223 5.292102 28 H 6.333076 7.727581 6.623423 9.147188 8.255854 29 H 6.073199 8.923902 7.942493 10.166369 9.336021 30 H 5.559500 8.822642 7.551772 9.870529 8.775956 31 H 3.975280 4.782014 3.465990 4.866962 3.607754 32 H 3.257948 5.657946 4.597092 4.929894 3.686371 33 H 4.952737 4.416636 3.182364 3.754486 2.202577 34 H 5.482757 5.445904 5.791700 5.261046 5.617146 35 H 4.860000 5.540757 5.264492 6.404202 6.176465 26 27 28 29 30 26 H 0.000000 27 H 1.762446 0.000000 28 H 6.744337 6.710220 0.000000 29 H 6.571514 6.754387 1.758416 0.000000 30 H 6.800436 6.512038 1.792067 1.781984 0.000000 31 H 4.245837 3.205116 5.165036 6.021001 5.327468 32 H 3.848496 2.307510 6.621130 7.185203 6.473448 33 H 5.082843 3.850433 6.842680 7.784208 7.015609 34 H 2.302611 3.501290 7.656542 7.768796 8.188964 35 H 2.914696 3.810006 4.624614 4.746450 5.354917 31 32 33 34 35 31 H 0.000000 32 H 1.765700 0.000000 33 H 1.770328 1.766137 0.000000 34 H 4.982828 4.851289 5.432282 0.000000 35 H 3.981049 4.785545 5.319975 3.130093 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.800093 -1.407899 -1.147504 2 8 0 4.581697 2.734067 0.433500 3 7 0 -2.949993 -0.890713 2.136111 4 7 0 0.538813 -1.505446 -0.037827 5 7 0 -3.633390 0.648744 0.563540 6 7 0 -2.727080 0.764202 -1.640318 7 6 0 3.547755 1.963697 -0.136399 8 6 0 3.550293 0.636957 0.644516 9 6 0 -0.868862 -1.926885 0.255131 10 6 0 -4.455307 2.339951 -0.976383 11 6 0 0.564778 0.224398 1.800466 12 6 0 -3.549939 1.187221 -0.656014 13 6 0 -2.827060 -0.381494 0.863026 14 6 0 2.495402 -0.329270 0.193870 15 6 0 1.222000 -0.509218 0.673138 16 6 0 -1.871499 -0.850758 -0.069272 17 6 0 1.243968 -2.060413 -1.016848 18 6 0 -1.910511 -0.234149 -1.321697 19 1 0 4.607262 3.601076 0.000107 20 1 0 -3.735210 -0.493634 2.641513 21 1 0 -2.856462 -1.888407 2.271027 22 1 0 3.717912 1.764382 -1.207440 23 1 0 2.562889 2.448766 -0.042841 24 1 0 4.545352 0.188068 0.552687 25 1 0 3.412242 0.861362 1.706568 26 1 0 -1.023490 -2.846751 -0.317332 27 1 0 -0.891995 -2.192433 1.313862 28 1 0 -3.878995 3.165487 -1.405988 29 1 0 -5.186202 2.036453 -1.735410 30 1 0 -4.985366 2.675484 -0.084116 31 1 0 -0.184097 0.931427 1.428498 32 1 0 0.060140 -0.454082 2.495461 33 1 0 1.311546 0.785283 2.364316 34 1 0 0.855030 -2.847218 -1.648940 35 1 0 -1.230180 -0.559144 -2.111651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5860744 0.2042401 0.1854077 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.5329200457 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70578490 A.U. after 11 cycles Convg = 0.4473D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000882334 RMS 0.000168484 Step number 43 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 8.91D-02 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00001 0.00000 0.00164 0.00264 0.00609 Eigenvalues --- 0.00712 0.01148 0.01225 0.01422 0.01474 Eigenvalues --- 0.01485 0.01768 0.01862 0.02030 0.02135 Eigenvalues --- 0.02241 0.02307 0.02489 0.02778 0.03257 Eigenvalues --- 0.03625 0.04093 0.04622 0.05445 0.05745 Eigenvalues --- 0.05945 0.05984 0.06938 0.07160 0.07466 Eigenvalues --- 0.07500 0.07742 0.09588 0.10373 0.11043 Eigenvalues --- 0.12963 0.13328 0.13639 0.15728 0.15877 Eigenvalues --- 0.15914 0.15988 0.15999 0.16060 0.16109 Eigenvalues --- 0.16209 0.16313 0.16353 0.16910 0.19580 Eigenvalues --- 0.21944 0.22341 0.22890 0.23089 0.23664 Eigenvalues --- 0.24426 0.24830 0.24869 0.25034 0.25690 Eigenvalues --- 0.26712 0.26996 0.28459 0.29731 0.32385 Eigenvalues --- 0.32462 0.33760 0.34272 0.34360 0.34418 Eigenvalues --- 0.34486 0.34521 0.34583 0.34643 0.34675 Eigenvalues --- 0.34703 0.34723 0.34763 0.34956 0.35483 Eigenvalues --- 0.35755 0.38025 0.40898 0.41510 0.41688 Eigenvalues --- 0.42980 0.44035 0.44894 0.48489 0.49806 Eigenvalues --- 0.50601 0.51359 0.52064 0.52876 0.55072 Eigenvalues --- 0.60734 0.61196 0.62366 0.695641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000100 Eigenvector: 1 R1 -0.01223 R2 -0.00042 R3 0.00129 R4 -0.00015 R5 0.00367 R6 0.00079 R7 0.00065 R8 -0.00339 R9 -0.00524 R10 0.00351 R11 -0.00017 R12 -0.00195 R13 -0.00064 R14 0.00102 R15 -0.00061 R16 -0.00257 R17 0.00103 R18 0.00291 R19 -0.00082 R20 0.00202 R21 0.00295 R22 0.00014 R23 0.00103 R24 0.00069 R25 -0.00017 R26 0.00035 R27 0.00047 R28 -0.00102 R29 0.00221 R30 -0.00075 R31 0.00276 R32 0.00044 R33 -0.00050 R34 -0.00032 R35 -0.00010 R36 -0.00007 A1 0.00172 A2 -0.00205 A3 0.00855 A4 0.00472 A5 0.00507 A6 0.00402 A7 -0.00364 A8 -0.00029 A9 -0.00126 A10 0.00063 A11 -0.00137 A12 0.00125 A13 -0.00077 A14 -0.00333 A15 0.00371 A16 0.00049 A17 -0.00525 A18 -0.00329 A19 0.00723 A20 0.00394 A21 -0.00128 A22 -0.00103 A23 0.01013 A24 -0.00324 A25 -0.00123 A26 -0.00057 A27 -0.00441 A28 -0.00102 A29 -0.00023 A30 0.00090 A31 0.00061 A32 -0.00043 A33 0.00031 A34 -0.00121 A35 -0.00145 A36 0.00603 A37 -0.00324 A38 -0.00561 A39 -0.00011 A40 0.00435 A41 0.00087 A42 -0.00078 A43 -0.00009 A44 0.00078 A45 -0.00192 A46 0.00138 A47 0.01315 A48 0.00192 A49 -0.01546 A50 0.01416 A51 -0.00018 A52 -0.01406 A53 -0.00847 A54 0.00849 A55 0.00008 A56 -0.00313 A57 0.00257 A58 0.00057 A59 -0.00168 A60 -0.00055 A61 0.00193 D1 0.01900 D2 0.00214 D3 0.00444 D4 0.00247 D5 -0.00017 D6 0.00403 D7 0.00304 D8 -0.00087 D9 0.00427 D10 0.02302 D11 0.02817 D12 -0.05600 D13 -0.05274 D14 -0.05584 D15 -0.08549 D16 -0.08222 D17 -0.08532 D18 -0.03402 D19 -0.01589 D20 -0.00649 D21 0.01164 D22 0.01687 D23 0.01881 D24 -0.00998 D25 -0.00804 D26 0.00719 D27 0.00784 D28 -0.00473 D29 -0.00964 D30 0.00633 D31 0.00569 D32 -0.01802 D33 0.00640 D34 0.01970 D35 0.01878 D36 0.01960 D37 0.01861 D38 0.01769 D39 0.01851 D40 0.01943 D41 0.01851 D42 0.01933 D43 0.34104 D44 0.36108 D45 0.34612 D46 0.36615 D47 0.34583 D48 0.36586 D49 -0.09029 D50 -0.07850 D51 -0.09301 D52 -0.08122 D53 -0.08799 D54 -0.07619 D55 0.01376 D56 0.01437 D57 0.01364 D58 0.01425 D59 0.01311 D60 0.01372 D61 -0.15189 D62 -0.17302 D63 -0.15594 D64 -0.17707 D65 -0.14872 D66 -0.16985 D67 0.00496 D68 -0.00617 D69 0.01033 D70 -0.00080 D71 -0.00783 D72 0.01159 D73 -0.02610 D74 -0.00668 D75 0.00450 D76 -0.02094 D77 0.01537 D78 -0.01007 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.40849 0.40126 -0.52348 -0.44899 0.16272 Cosine: 0.986 > 0.500 Length: 1.110 GDIIS step was calculated using 5 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.01540432 RMS(Int)= 0.00018164 Iteration 2 RMS(Cart)= 0.00020141 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30327 0.00014 0.00133 -0.00073 0.00060 3.30387 R2 3.19826 -0.00001 0.00007 -0.00008 -0.00001 3.19825 R3 2.66397 -0.00004 -0.00043 0.00023 -0.00020 2.66377 R4 1.83234 0.00000 -0.00000 0.00000 -0.00000 1.83234 R5 2.60149 0.00047 0.00032 0.00063 0.00096 2.60244 R6 1.91755 0.00015 0.00009 0.00016 0.00025 1.91780 R7 1.91072 0.00026 0.00014 0.00020 0.00033 1.91105 R8 2.83143 0.00007 0.00034 -0.00019 0.00015 2.83158 R9 2.64878 0.00038 0.00061 -0.00028 0.00033 2.64911 R10 2.50965 0.00012 -0.00017 0.00043 0.00026 2.50991 R11 2.52420 0.00038 0.00003 0.00036 0.00039 2.52460 R12 2.53622 -0.00025 0.00001 -0.00041 -0.00039 2.53582 R13 2.55281 -0.00029 -0.00002 -0.00036 -0.00038 2.55242 R14 2.51057 0.00014 -0.00008 0.00025 0.00017 2.51074 R15 2.90924 -0.00007 0.00042 -0.00019 0.00024 2.90948 R16 2.08368 -0.00003 0.00001 -0.00008 -0.00006 2.08362 R17 2.08214 -0.00002 -0.00001 -0.00008 -0.00009 2.08205 R18 2.83426 0.00008 -0.00020 0.00022 0.00002 2.83428 R19 2.07016 -0.00008 -0.00008 -0.00005 -0.00013 2.07003 R20 2.06782 0.00025 0.00021 0.00020 0.00041 2.06823 R21 2.84626 0.00019 -0.00019 0.00034 0.00015 2.84641 R22 2.06817 -0.00004 -0.00000 -0.00005 -0.00005 2.06812 R23 2.06315 0.00005 -0.00011 0.00015 0.00003 2.06318 R24 2.83529 -0.00002 -0.00002 0.00001 -0.00002 2.83527 R25 2.06854 -0.00000 -0.00006 -0.00003 -0.00008 2.06846 R26 2.07219 -0.00003 0.00001 -0.00001 0.00001 2.07220 R27 2.06117 -0.00001 -0.00000 -0.00001 -0.00001 2.06117 R28 2.82891 0.00011 -0.00009 0.00036 0.00027 2.82918 R29 2.06928 -0.00012 0.00025 0.00019 0.00044 2.06973 R30 2.06838 -0.00013 -0.00021 -0.00027 -0.00048 2.06790 R31 2.06160 0.00024 0.00021 0.00042 0.00063 2.06224 R32 2.67414 -0.00016 -0.00012 -0.00009 -0.00021 2.67392 R33 2.59356 -0.00056 -0.00057 -0.00028 -0.00085 2.59271 R34 2.63906 0.00001 0.00004 -0.00025 -0.00021 2.63885 R35 2.04394 -0.00003 0.00001 -0.00007 -0.00006 2.04388 R36 2.06361 -0.00009 -0.00015 -0.00010 -0.00025 2.06336 A1 1.58919 -0.00009 -0.00021 0.00000 -0.00021 1.58899 A2 1.90422 -0.00003 0.00027 -0.00029 -0.00002 1.90420 A3 1.96595 0.00010 0.00025 -0.00025 0.00001 1.96596 A4 2.07159 -0.00016 -0.00039 -0.00121 -0.00160 2.07000 A5 1.97278 0.00002 0.00011 -0.00067 -0.00056 1.97222 A6 2.16356 0.00065 -0.00016 0.00103 0.00088 2.16444 A7 2.12403 -0.00048 0.00029 -0.00099 -0.00069 2.12334 A8 1.99559 -0.00017 -0.00014 -0.00004 -0.00018 1.99540 A9 2.06650 0.00001 0.00006 -0.00013 -0.00007 2.06643 A10 2.02079 0.00003 0.00004 0.00012 0.00015 2.02094 A11 1.83866 0.00006 0.00025 0.00007 0.00032 1.83898 A12 1.95873 -0.00006 0.00007 -0.00036 -0.00029 1.95844 A13 1.96133 0.00001 0.00011 -0.00002 0.00009 1.96142 A14 1.91419 -0.00000 -0.00038 -0.00005 -0.00043 1.91376 A15 1.91538 -0.00005 -0.00009 0.00012 0.00003 1.91541 A16 1.87548 0.00005 0.00002 0.00023 0.00026 1.87574 A17 1.98408 -0.00003 -0.00033 -0.00047 -0.00080 1.98329 A18 1.88821 0.00007 -0.00026 0.00024 -0.00002 1.88819 A19 1.89166 -0.00009 -0.00009 -0.00019 -0.00028 1.89138 A20 1.92805 -0.00007 0.00009 -0.00001 0.00008 1.92813 A21 1.91241 0.00005 0.00044 -0.00022 0.00022 1.91263 A22 1.85458 0.00007 0.00018 0.00073 0.00091 1.85548 A23 1.96312 0.00049 0.00013 0.00065 0.00077 1.96389 A24 1.84095 -0.00011 -0.00026 -0.00057 -0.00082 1.84012 A25 1.85243 -0.00012 0.00013 0.00037 0.00049 1.85292 A26 1.97556 -0.00037 -0.00082 -0.00070 -0.00153 1.97404 A27 1.94823 0.00014 0.00102 0.00073 0.00175 1.94998 A28 1.87529 -0.00004 -0.00022 -0.00053 -0.00074 1.87455 A29 1.92360 0.00001 0.00004 -0.00001 0.00003 1.92363 A30 1.91491 -0.00005 -0.00022 -0.00005 -0.00027 1.91465 A31 1.93362 0.00002 0.00007 0.00007 0.00014 1.93376 A32 1.86293 0.00004 0.00020 0.00012 0.00032 1.86326 A33 1.92294 -0.00004 0.00018 -0.00008 0.00010 1.92304 A34 1.90442 0.00002 -0.00028 -0.00004 -0.00032 1.90410 A35 1.93999 0.00018 -0.00002 -0.00049 -0.00050 1.93948 A36 1.95714 0.00006 0.00057 0.00111 0.00168 1.95882 A37 1.91840 -0.00019 -0.00027 -0.00015 -0.00043 1.91797 A38 1.87614 -0.00006 -0.00040 -0.00053 -0.00093 1.87521 A39 1.88782 -0.00008 0.00027 -0.00086 -0.00058 1.88724 A40 1.88190 0.00009 -0.00016 0.00089 0.00073 1.88263 A41 2.18593 -0.00010 -0.00010 0.00004 -0.00005 2.18588 A42 2.05666 -0.00001 0.00010 -0.00016 -0.00006 2.05660 A43 2.04044 0.00010 -0.00001 0.00011 0.00010 2.04054 A44 2.02267 0.00016 -0.00004 0.00051 0.00047 2.02314 A45 2.14945 -0.00027 0.00006 -0.00068 -0.00062 2.14883 A46 2.10975 0.00010 -0.00002 0.00020 0.00019 2.10993 A47 2.10075 0.00021 -0.00027 0.00074 0.00047 2.10123 A48 1.92708 0.00016 -0.00015 0.00033 0.00019 1.92726 A49 2.25509 -0.00038 0.00043 -0.00112 -0.00069 2.25439 A50 2.11331 0.00085 0.00065 0.00165 0.00230 2.11561 A51 1.94797 0.00003 0.00022 -0.00011 0.00012 1.94809 A52 2.22189 -0.00088 -0.00088 -0.00155 -0.00243 2.21946 A53 2.14664 0.00013 0.00080 -0.00017 0.00063 2.14727 A54 2.12612 -0.00008 -0.00078 0.00001 -0.00076 2.12535 A55 2.01038 -0.00005 -0.00002 0.00015 0.00013 2.01051 A56 1.96492 0.00006 0.00027 -0.00018 0.00009 1.96501 A57 2.17241 0.00001 -0.00022 0.00034 0.00012 2.17253 A58 2.14583 -0.00007 -0.00006 -0.00016 -0.00022 2.14561 A59 2.17007 0.00001 0.00003 -0.00019 -0.00016 2.16991 A60 2.01870 -0.00003 0.00015 0.00010 0.00025 2.01895 A61 2.09432 0.00002 -0.00017 0.00005 -0.00012 2.09421 D1 -3.12581 0.00005 -0.00007 0.00275 0.00268 -3.12313 D2 -0.00679 0.00003 0.00046 0.00070 0.00115 -0.00564 D3 0.00413 -0.00001 -0.00062 0.00014 -0.00048 0.00365 D4 -3.13054 0.00003 -0.00008 -0.00011 -0.00019 -3.13073 D5 -3.10575 -0.00011 0.00468 -0.00145 0.00323 -3.10252 D6 1.09533 -0.00011 0.00495 -0.00124 0.00371 1.09904 D7 -1.02079 -0.00013 0.00478 -0.00127 0.00351 -1.01728 D8 0.13945 0.00003 0.00069 0.00011 0.00080 0.14025 D9 -3.05687 0.00006 0.00066 0.00096 0.00162 -3.05525 D10 2.50195 0.00000 0.00074 -0.00266 -0.00192 2.50002 D11 -0.69437 0.00003 0.00071 -0.00182 -0.00111 -0.69547 D12 1.18598 0.00024 -0.00316 -0.00944 -0.01260 1.17338 D13 -2.93588 0.00000 -0.00428 -0.01031 -0.01459 -2.95046 D14 -0.94922 -0.00014 -0.00458 -0.01099 -0.01557 -0.96479 D15 -1.95181 0.00020 -0.00309 -0.01194 -0.01503 -1.96684 D16 0.20952 -0.00004 -0.00421 -0.01281 -0.01702 0.19250 D17 2.19617 -0.00019 -0.00451 -0.01349 -0.01801 2.17817 D18 -0.00601 0.00002 0.00025 -0.00373 -0.00348 -0.00949 D19 3.14026 -0.00000 -0.00022 -0.00083 -0.00105 3.13920 D20 3.13203 0.00006 0.00019 -0.00139 -0.00120 3.13082 D21 -0.00489 0.00004 -0.00028 0.00150 0.00122 -0.00367 D22 3.13770 0.00003 0.00057 0.00133 0.00190 3.13960 D23 -0.01070 -0.00001 0.00004 0.00158 0.00162 -0.00908 D24 -0.00043 -0.00002 0.00064 -0.00096 -0.00032 -0.00075 D25 3.13436 -0.00005 0.00010 -0.00071 -0.00060 3.13376 D26 0.02149 -0.00001 0.00004 -0.00047 -0.00043 0.02106 D27 -3.13959 -0.00004 -0.00035 -0.00102 -0.00137 -3.14096 D28 3.13437 -0.00003 0.00006 -0.00119 -0.00112 3.13324 D29 0.04615 -0.00004 0.00009 -0.00198 -0.00189 0.04426 D30 -0.04916 0.00007 -0.00005 0.00229 0.00224 -0.04691 D31 3.11176 0.00010 0.00034 0.00284 0.00318 3.11494 D32 0.00934 -0.00008 -0.00007 -0.00172 -0.00179 0.00755 D33 -3.11786 -0.00001 -0.00098 0.00121 0.00024 -3.11762 D34 3.12962 0.00005 0.00105 0.00165 0.00270 3.13232 D35 -1.00518 -0.00001 0.00075 0.00150 0.00224 -1.00294 D36 0.99878 0.00006 0.00077 0.00238 0.00315 1.00192 D37 -1.04208 0.00000 0.00107 0.00123 0.00231 -1.03977 D38 1.10630 -0.00005 0.00077 0.00108 0.00185 1.10816 D39 3.11026 0.00002 0.00080 0.00196 0.00276 3.11302 D40 1.01441 0.00003 0.00082 0.00156 0.00239 1.01680 D41 -3.12040 -0.00003 0.00052 0.00141 0.00193 -3.11846 D42 -1.11644 0.00004 0.00055 0.00229 0.00284 -1.11360 D43 1.49454 -0.00000 0.00444 0.00038 0.00483 1.49936 D44 -1.61975 0.00001 0.00381 0.00284 0.00665 -1.61310 D45 -0.63188 -0.00002 0.00495 0.00041 0.00536 -0.62652 D46 2.53702 -0.00001 0.00432 0.00286 0.00718 2.54421 D47 -2.66933 -0.00010 0.00442 -0.00034 0.00408 -2.66525 D48 0.49957 -0.00009 0.00379 0.00211 0.00590 0.50547 D49 -2.20906 -0.00017 0.00098 -0.00239 -0.00141 -2.21047 D50 0.92129 -0.00016 0.00147 -0.00338 -0.00191 0.91938 D51 1.98954 -0.00011 0.00182 -0.00162 0.00019 1.98974 D52 -1.16329 -0.00010 0.00231 -0.00261 -0.00030 -1.16359 D53 -0.12894 0.00011 0.00194 -0.00097 0.00097 -0.12797 D54 3.00142 0.00012 0.00243 -0.00196 0.00047 3.00189 D55 2.26972 -0.00000 0.00543 0.00370 0.00914 2.27886 D56 -0.88972 -0.00003 0.00508 0.00320 0.00828 -0.88145 D57 -1.96696 0.00002 0.00557 0.00382 0.00939 -1.95757 D58 1.15678 -0.00000 0.00522 0.00331 0.00853 1.16531 D59 0.13686 0.00003 0.00513 0.00377 0.00890 0.14576 D60 -3.02258 0.00000 0.00477 0.00327 0.00804 -3.01454 D61 -1.27473 -0.00013 -0.02246 -0.01271 -0.03516 -1.30989 D62 1.86140 -0.00010 -0.02190 -0.01608 -0.03798 1.82342 D63 0.82591 -0.00004 -0.02259 -0.01296 -0.03555 0.79035 D64 -2.32115 -0.00001 -0.02203 -0.01634 -0.03837 -2.35952 D65 2.91900 -0.00002 -0.02261 -0.01123 -0.03383 2.88517 D66 -0.22806 0.00001 -0.02205 -0.01460 -0.03665 -0.26471 D67 -0.03193 0.00002 0.00030 0.00057 0.00087 -0.03106 D68 3.12022 0.00000 -0.00016 0.00150 0.00134 3.12156 D69 3.05230 0.00005 0.00027 0.00146 0.00173 3.05403 D70 -0.07874 0.00004 -0.00019 0.00239 0.00220 -0.07653 D71 0.00771 -0.00004 -0.00019 -0.00133 -0.00152 0.00619 D72 -3.12884 -0.00007 -0.00071 0.00178 0.00106 -3.12778 D73 3.12416 -0.00005 0.00039 -0.00358 -0.00319 3.12097 D74 -0.01239 -0.00008 -0.00013 -0.00048 -0.00061 -0.01300 D75 -3.08025 0.00001 -0.00028 0.00044 0.00016 -3.08009 D76 0.04637 -0.00006 0.00067 -0.00262 -0.00195 0.04443 D77 0.05093 0.00003 0.00019 -0.00048 -0.00030 0.05063 D78 -3.10563 -0.00004 0.00113 -0.00354 -0.00241 -3.10804 Item Value Threshold Converged? Maximum Force 0.000882 0.002500 YES RMS Force 0.000168 0.001667 YES Maximum Displacement 0.094439 0.010000 NO RMS Displacement 0.015406 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.779119 0.000000 3 N 6.644224 8.534653 0.000000 4 N 2.520952 5.874958 4.157626 0.000000 5 N 6.976105 8.470284 2.304928 4.735593 0.000000 6 N 5.968864 7.825411 4.129533 4.287497 2.385703 7 C 3.601316 1.409607 7.454460 4.589587 7.328428 8 C 2.821231 2.346828 6.844610 3.757958 7.180439 9 C 3.962070 7.171673 2.990685 1.498407 3.791209 10 C 8.180982 9.139233 4.732623 6.374392 2.430572 11 C 4.043411 4.922619 3.709246 2.526263 4.385158 12 C 6.887830 8.333636 3.532531 4.935733 1.335960 13 C 6.068583 8.045260 1.377154 3.662564 1.341900 14 C 1.748332 3.713869 5.811261 2.294493 6.217599 15 C 2.571613 4.673712 4.440249 1.401849 4.989673 16 C 4.831974 7.391257 2.455224 2.498615 2.398436 17 C 1.692440 6.018210 5.377082 1.328188 5.807260 18 C 4.865539 7.332258 3.670034 3.042982 2.702229 19 H 5.449782 0.969632 9.049769 6.525279 8.762694 20 H 7.613122 9.197199 1.014856 5.146664 2.374491 21 H 6.625750 8.954629 1.011287 4.123835 3.154960 22 H 3.305479 2.092311 7.917957 4.701539 7.638564 23 H 4.023727 2.093707 6.806661 4.438074 6.474248 24 H 2.911866 2.548347 7.738959 4.390747 8.189149 25 H 3.697378 2.550299 6.615301 4.111804 7.133691 26 H 4.166572 7.941065 3.681998 2.077405 4.448973 27 H 4.503311 7.423097 2.572253 2.085215 4.021222 28 H 8.114872 8.653726 5.468575 6.576697 3.207968 29 H 8.731360 10.014911 5.340354 6.944233 3.098495 30 H 8.865980 9.565491 4.669484 6.929207 2.521678 31 H 4.578540 5.147397 3.441240 2.950441 3.586938 32 H 4.662508 5.912616 3.027535 2.777030 4.253381 33 H 4.399365 4.279474 4.586811 3.406514 5.262872 34 H 2.471147 7.025790 5.712833 2.120360 6.116154 35 H 4.236231 7.122644 4.594530 2.882530 3.793450 6 7 8 9 10 6 N 0.000000 7 C 6.542441 0.000000 8 C 6.667663 1.539628 0.000000 9 C 3.779526 5.894545 5.123860 0.000000 10 C 2.431062 8.043770 8.335259 5.708452 0.000000 11 C 4.767076 3.948776 3.223915 3.016207 6.093098 12 C 1.350684 7.145991 7.230426 4.209061 1.500363 13 C 2.754720 6.861698 6.459983 2.567959 3.666068 14 C 5.635822 2.543900 1.499836 3.725012 7.535601 15 C 4.739470 3.485649 2.594461 2.561332 6.556289 16 C 2.409917 6.098426 5.662993 1.506253 4.204662 17 C 4.925286 4.718661 3.918643 2.469495 7.213425 18 C 1.328624 5.984245 5.857554 2.536515 3.636187 19 H 8.005761 1.954937 3.212430 7.780506 9.182565 20 H 4.576077 8.177599 7.642316 3.995909 4.652809 21 H 4.727129 7.854791 7.080484 2.830353 5.565566 22 H 6.517723 1.102603 2.174380 6.058885 8.187831 23 H 5.752592 1.101773 2.174969 5.563556 7.066511 24 H 7.607040 2.150135 1.095410 5.821914 9.373220 25 H 6.975164 2.151810 1.094462 5.312509 8.428886 26 H 4.204323 6.631555 5.829357 1.094401 6.251788 27 H 4.565819 6.255394 5.314775 1.091788 6.205971 28 H 2.670584 7.618832 8.104139 6.145724 1.094583 29 H 2.773602 8.867685 9.154804 6.187999 1.096561 30 H 3.342403 8.550730 8.796141 6.184386 1.090722 31 H 3.974169 4.131889 3.797695 3.198620 5.091253 32 H 5.073245 4.993617 4.112339 2.819810 6.280729 33 H 5.678812 3.565794 2.829196 4.067980 6.840308 34 H 5.107834 5.716136 4.966454 2.727579 7.473241 35 H 2.052959 5.727681 5.630028 2.756177 4.482825 11 12 13 14 15 11 C 0.000000 12 C 4.867412 0.000000 13 C 3.565338 2.300148 0.000000 14 C 2.570147 6.287719 5.365173 0.000000 15 C 1.497138 5.228853 4.054115 1.372003 0.000000 16 C 3.244951 2.704509 1.414980 4.404344 3.195567 17 C 3.691648 5.812954 4.793722 2.455335 2.294199 18 C 3.990190 2.269626 2.373678 4.654400 3.713669 19 H 5.555545 8.513391 8.472018 4.465526 5.363176 20 H 4.446513 3.707082 2.000634 6.699966 5.337215 21 H 4.062070 4.301726 2.062204 5.951625 4.596748 22 H 4.609601 7.300652 7.187462 2.798158 3.857904 23 H 3.498771 6.256346 6.150175 2.789235 3.320606 24 H 4.170329 8.238991 7.400060 2.144469 3.398470 25 H 2.916964 7.345938 6.413806 2.132575 2.783177 26 H 4.060429 4.770022 3.274112 4.356486 3.390365 27 H 2.881808 4.731462 2.690837 4.028450 2.784229 28 H 6.197656 2.141074 4.342230 7.444048 6.616588 29 H 6.968877 2.136071 4.258732 8.265032 7.297256 30 H 6.332011 2.145418 3.860527 8.063698 7.010564 31 H 1.095251 3.964823 3.040205 3.193719 2.150092 32 H 1.094286 5.002764 3.266415 3.361637 2.163009 33 H 1.091289 5.732559 4.553177 2.712583 2.131695 34 H 4.629517 6.072744 5.101295 3.525161 3.315628 35 H 4.352080 3.247998 3.380622 4.377162 3.696860 16 17 18 19 20 16 C 0.000000 17 C 3.480563 0.000000 18 C 1.396420 3.668828 0.000000 19 H 7.850426 6.661887 7.654465 0.000000 20 H 3.309071 6.376411 4.371304 9.666463 0.000000 21 H 2.741741 5.255865 4.065790 9.543590 1.689572 22 H 6.265415 4.555888 5.955901 2.372126 8.689638 23 H 5.517227 4.798002 5.349444 2.345900 7.457235 24 H 6.527767 4.292104 6.727472 3.458198 8.570683 25 H 5.825556 4.545201 6.207226 3.442310 7.337756 26 H 2.181791 2.496701 2.934333 8.558545 4.652076 27 H 2.162934 3.158837 3.438365 8.099636 3.570355 28 H 4.685775 7.343713 3.928312 8.593663 5.463320 29 H 4.699663 7.671679 4.008493 10.049262 5.255476 30 H 4.704418 7.891568 4.410384 9.618486 4.365413 31 H 2.898245 4.129221 3.445056 5.617511 4.066594 32 H 3.189349 4.036796 4.249090 6.584793 3.763492 33 H 4.324213 4.418191 4.992961 4.949275 5.217398 34 H 3.740333 1.081577 3.837999 7.639505 6.710615 35 H 2.160194 3.105845 1.091885 7.442857 5.373505 21 22 23 24 25 21 H 0.000000 22 H 8.285754 0.000000 23 H 7.320079 1.777390 0.000000 24 H 7.881850 2.503889 3.065197 0.000000 25 H 6.874764 3.065907 2.509201 1.752485 0.000000 26 H 3.312370 6.661718 6.392892 6.404158 6.128415 27 H 2.206860 6.576522 5.946462 5.989905 5.300369 28 H 6.335339 7.720528 6.610186 9.141775 8.242728 29 H 6.067908 8.915145 7.928087 10.161141 9.322998 30 H 5.560639 8.813812 7.537973 9.862089 8.760271 31 H 4.034314 4.738172 3.415673 4.841289 3.579661 32 H 3.241036 5.652982 4.586679 4.951100 3.706626 33 H 4.956274 4.425349 3.196626 3.753365 2.201481 34 H 5.476985 5.443077 5.792070 5.261600 5.617514 35 H 4.858798 5.515019 5.235711 6.392051 6.158719 26 27 28 29 30 26 H 0.000000 27 H 1.761957 0.000000 28 H 6.742317 6.714895 0.000000 29 H 6.567298 6.753881 1.758595 0.000000 30 H 6.799322 6.514827 1.792088 1.781777 0.000000 31 H 4.276658 3.258289 5.147234 6.013911 5.322447 32 H 3.839533 2.308805 6.560462 7.121681 6.409111 33 H 5.082212 3.854192 6.843190 7.780618 7.010544 34 H 2.297398 3.491789 7.678273 7.789348 8.206010 35 H 2.913015 3.809356 4.622421 4.749346 5.354591 31 32 33 34 35 31 H 0.000000 32 H 1.765082 0.000000 33 H 1.770414 1.766671 0.000000 34 H 4.997426 4.845800 5.430028 0.000000 35 H 3.966197 4.739229 5.309048 3.153886 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.811414 -1.414079 -1.134909 2 8 0 4.568120 2.744132 0.434565 3 7 0 -2.956204 -0.911918 2.125173 4 7 0 0.541505 -1.507246 -0.042192 5 7 0 -3.635694 0.640138 0.562448 6 7 0 -2.717873 0.777699 -1.635337 7 6 0 3.537670 1.968225 -0.133884 8 6 0 3.544201 0.643546 0.650742 9 6 0 -0.867408 -1.930385 0.242661 10 6 0 -4.454068 2.342657 -0.967053 11 6 0 0.555251 0.234486 1.787614 12 6 0 -3.546896 1.189917 -0.651902 13 6 0 -2.829060 -0.391116 0.856649 14 6 0 2.495218 -0.328352 0.198464 15 6 0 1.219060 -0.507366 0.669384 16 6 0 -1.869335 -0.851647 -0.075557 17 6 0 1.254619 -2.066684 -1.013059 18 6 0 -1.902486 -0.223489 -1.322275 19 1 0 4.588852 3.610998 0.000630 20 1 0 -3.744707 -0.521208 2.630685 21 1 0 -2.862798 -1.911130 2.249884 22 1 0 3.710005 1.766165 -1.204027 23 1 0 2.550932 2.449862 -0.042896 24 1 0 4.541574 0.199163 0.563021 25 1 0 3.401029 0.870476 1.711803 26 1 0 -1.020491 -2.844074 -0.339965 27 1 0 -0.893901 -2.207911 1.298255 28 1 0 -3.879360 3.170387 -1.394470 29 1 0 -5.185612 2.040596 -1.726032 30 1 0 -4.983637 2.674352 -0.073068 31 1 0 -0.164088 0.965835 1.403875 32 1 0 0.014089 -0.433999 2.464174 33 1 0 1.303891 0.769910 2.373934 34 1 0 0.870906 -2.856934 -1.643992 35 1 0 -1.217003 -0.539736 -2.111143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5858203 0.2046964 0.1853141 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.7133265053 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70579667 A.U. after 10 cycles Convg = 0.9525D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000450714 RMS 0.000094574 Step number 44 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.29D-01 RLast= 1.01D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00001 0.00000 0.00129 0.00265 0.00607 Eigenvalues --- 0.00776 0.01017 0.01205 0.01436 0.01470 Eigenvalues --- 0.01486 0.01774 0.01866 0.02037 0.02141 Eigenvalues --- 0.02259 0.02346 0.02552 0.02779 0.03269 Eigenvalues --- 0.03615 0.04097 0.04604 0.05428 0.05746 Eigenvalues --- 0.05954 0.05971 0.06841 0.07193 0.07422 Eigenvalues --- 0.07493 0.07745 0.09586 0.10400 0.11069 Eigenvalues --- 0.12993 0.13159 0.13661 0.15705 0.15854 Eigenvalues --- 0.15911 0.15993 0.16013 0.16057 0.16105 Eigenvalues --- 0.16241 0.16293 0.16340 0.16873 0.19859 Eigenvalues --- 0.21891 0.22353 0.22855 0.23117 0.23737 Eigenvalues --- 0.24387 0.24791 0.24939 0.25020 0.25744 Eigenvalues --- 0.26785 0.27007 0.28239 0.29245 0.32081 Eigenvalues --- 0.32390 0.33834 0.34279 0.34345 0.34417 Eigenvalues --- 0.34484 0.34524 0.34578 0.34642 0.34692 Eigenvalues --- 0.34712 0.34730 0.34764 0.34967 0.35445 Eigenvalues --- 0.35722 0.37872 0.40864 0.40936 0.41590 Eigenvalues --- 0.43225 0.44033 0.44924 0.46456 0.50398 Eigenvalues --- 0.50609 0.51375 0.52029 0.52873 0.54469 Eigenvalues --- 0.56078 0.61203 0.62411 0.633971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000100 Eigenvector: 1 R1 0.00323 R2 -0.00064 R3 0.00081 R4 0.00012 R5 0.00765 R6 0.00207 R7 0.00252 R8 0.01354 R9 0.00254 R10 0.00179 R11 0.00221 R12 -0.00031 R13 -0.00056 R14 -0.00128 R15 0.00152 R16 -0.00046 R17 -0.00066 R18 0.00061 R19 -0.00128 R20 0.00139 R21 -0.00253 R22 -0.00276 R23 -0.00334 R24 -0.00050 R25 -0.00099 R26 0.00067 R27 -0.00023 R28 0.00190 R29 0.00194 R30 -0.00397 R31 0.00246 R32 -0.00232 R33 -0.00326 R34 0.00022 R35 -0.00016 R36 0.00032 A1 -0.00111 A2 -0.00029 A3 -0.01299 A4 -0.01735 A5 -0.01340 A6 0.00953 A7 -0.00771 A8 -0.00181 A9 0.00122 A10 -0.00205 A11 0.00197 A12 -0.00118 A13 -0.00097 A14 -0.00100 A15 -0.00074 A16 0.00184 A17 -0.00616 A18 0.00398 A19 -0.00542 A20 0.00055 A21 0.00208 A22 0.00566 A23 -0.00297 A24 -0.00857 A25 0.00159 A26 -0.01624 A27 0.02569 A28 -0.00023 A29 0.00166 A30 -0.00356 A31 0.00077 A32 0.00144 A33 0.00449 A34 -0.00490 A35 -0.00563 A36 0.01227 A37 -0.00170 A38 -0.00737 A39 -0.00383 A40 0.00597 A41 0.00018 A42 -0.00082 A43 0.00048 A44 -0.00106 A45 0.00278 A46 -0.00193 A47 -0.00521 A48 0.00084 A49 0.00408 A50 0.00863 A51 0.00066 A52 -0.00938 A53 0.02995 A54 -0.03112 A55 0.00110 A56 0.00142 A57 0.00062 A58 -0.00211 A59 0.00178 A60 0.00384 A61 -0.00559 D1 0.01316 D2 0.00135 D3 -0.00442 D4 0.00480 D5 -0.03142 D6 -0.03079 D7 -0.03161 D8 0.01166 D9 0.00707 D10 -0.04526 D11 -0.04985 D12 -0.10157 D13 -0.12939 D14 -0.13273 D15 -0.11061 D16 -0.13844 D17 -0.14178 D18 -0.02652 D19 -0.01378 D20 -0.01808 D21 -0.00534 D22 0.01465 D23 0.00561 D24 0.00642 D25 -0.00262 D26 -0.00415 D27 -0.01405 D28 -0.00438 D29 -0.00006 D30 0.00471 D31 0.01455 D32 -0.00109 D33 -0.00289 D34 -0.01481 D35 -0.01535 D36 -0.00944 D37 -0.01561 D38 -0.01615 D39 -0.01024 D40 -0.01441 D41 -0.01495 D42 -0.00904 D43 -0.01272 D44 0.00164 D45 -0.01393 D46 0.00043 D47 -0.02239 D48 -0.00803 D49 0.27528 D50 0.26831 D51 0.30020 D52 0.29324 D53 0.29323 D54 0.28627 D55 0.11701 D56 0.10794 D57 0.11762 D58 0.10854 D59 0.10968 D60 0.10061 D61 -0.22524 D62 -0.24005 D63 -0.23019 D64 -0.24499 D65 -0.21578 D66 -0.23059 D67 0.00114 D68 0.00790 D69 -0.00364 D70 0.00313 D71 0.00185 D72 0.01543 D73 -0.01146 D74 0.00212 D75 0.00379 D76 0.00575 D77 -0.00245 D78 -0.00050 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.11043 0.33501 -0.45411 -0.24912 -0.06626 DIIS coeff's: 0.32405 Cosine: 0.922 > 0.500 Length: 1.036 GDIIS step was calculated using 6 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.00833122 RMS(Int)= 0.00003399 Iteration 2 RMS(Cart)= 0.00005042 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30387 -0.00001 0.00126 0.00000 0.00126 3.30513 R2 3.19825 0.00001 0.00021 -0.00006 0.00015 3.19840 R3 2.66377 0.00002 -0.00034 0.00010 -0.00024 2.66353 R4 1.83234 -0.00000 0.00000 0.00001 0.00001 1.83235 R5 2.60244 0.00023 0.00077 -0.00004 0.00074 2.60318 R6 1.91780 0.00005 0.00014 0.00000 0.00015 1.91795 R7 1.91105 0.00015 0.00026 0.00004 0.00030 1.91135 R8 2.83158 -0.00004 -0.00002 0.00014 0.00012 2.83170 R9 2.64911 0.00008 0.00042 -0.00002 0.00040 2.64951 R10 2.50991 0.00003 -0.00013 0.00003 -0.00010 2.50981 R11 2.52460 0.00029 0.00016 0.00043 0.00059 2.52519 R12 2.53582 -0.00023 -0.00019 -0.00027 -0.00046 2.53537 R13 2.55242 -0.00019 -0.00019 -0.00026 -0.00045 2.55197 R14 2.51074 0.00014 -0.00002 0.00020 0.00018 2.51091 R15 2.90948 -0.00010 0.00018 -0.00011 0.00007 2.90954 R16 2.08362 -0.00000 -0.00002 0.00009 0.00007 2.08368 R17 2.08205 0.00000 0.00003 -0.00008 -0.00005 2.08200 R18 2.83428 0.00007 -0.00001 -0.00002 -0.00003 2.83425 R19 2.07003 -0.00006 -0.00009 -0.00004 -0.00013 2.06989 R20 2.06823 0.00013 0.00031 -0.00005 0.00027 2.06850 R21 2.84641 0.00003 0.00034 -0.00041 -0.00007 2.84634 R22 2.06812 -0.00002 0.00000 -0.00004 -0.00004 2.06808 R23 2.06318 0.00009 -0.00015 0.00017 0.00002 2.06321 R24 2.83527 -0.00001 -0.00006 -0.00004 -0.00010 2.83517 R25 2.06846 -0.00001 0.00001 -0.00005 -0.00004 2.06842 R26 2.07220 -0.00000 -0.00006 0.00002 -0.00004 2.07216 R27 2.06117 0.00001 -0.00001 -0.00000 -0.00001 2.06116 R28 2.82918 0.00013 -0.00003 0.00043 0.00040 2.82959 R29 2.06973 -0.00017 0.00002 -0.00018 -0.00016 2.06956 R30 2.06790 -0.00006 0.00006 -0.00024 -0.00017 2.06773 R31 2.06224 0.00008 0.00026 -0.00005 0.00021 2.06245 R32 2.67392 -0.00014 -0.00013 -0.00013 -0.00026 2.67367 R33 2.59271 -0.00011 -0.00080 0.00033 -0.00046 2.59225 R34 2.63885 0.00006 0.00003 -0.00006 -0.00003 2.63882 R35 2.04388 -0.00002 -0.00001 -0.00004 -0.00005 2.04383 R36 2.06336 -0.00001 -0.00021 0.00002 -0.00019 2.06317 A1 1.58899 -0.00006 -0.00021 -0.00013 -0.00034 1.58865 A2 1.90420 -0.00002 0.00020 -0.00012 0.00008 1.90428 A3 1.96596 0.00003 -0.00012 -0.00024 -0.00036 1.96559 A4 2.07000 -0.00003 -0.00118 0.00001 -0.00118 2.06881 A5 1.97222 0.00000 -0.00050 0.00001 -0.00049 1.97173 A6 2.16444 0.00028 -0.00046 0.00049 0.00004 2.16448 A7 2.12334 -0.00020 0.00055 -0.00043 0.00013 2.12347 A8 1.99540 -0.00008 -0.00012 -0.00005 -0.00017 1.99524 A9 2.06643 0.00001 0.00008 -0.00003 0.00005 2.06648 A10 2.02094 0.00002 0.00011 0.00009 0.00020 2.02115 A11 1.83898 -0.00001 0.00026 -0.00008 0.00018 1.83916 A12 1.95844 -0.00002 -0.00005 -0.00009 -0.00014 1.95830 A13 1.96142 0.00001 -0.00003 0.00003 0.00001 1.96143 A14 1.91376 0.00003 -0.00012 0.00023 0.00011 1.91387 A15 1.91541 -0.00003 -0.00016 -0.00028 -0.00044 1.91497 A16 1.87574 0.00002 0.00008 0.00019 0.00027 1.87601 A17 1.98329 0.00005 -0.00018 -0.00004 -0.00022 1.98306 A18 1.88819 0.00003 -0.00004 0.00038 0.00034 1.88853 A19 1.89138 -0.00007 -0.00027 -0.00052 -0.00079 1.89059 A20 1.92813 -0.00006 -0.00007 -0.00013 -0.00020 1.92793 A21 1.91263 0.00001 0.00021 -0.00010 0.00011 1.91274 A22 1.85548 0.00005 0.00037 0.00044 0.00082 1.85630 A23 1.96389 0.00026 0.00004 -0.00008 -0.00005 1.96384 A24 1.84012 0.00005 -0.00001 0.00059 0.00057 1.84069 A25 1.85292 -0.00012 -0.00006 -0.00006 -0.00012 1.85280 A26 1.97404 -0.00026 -0.00059 -0.00105 -0.00164 1.97239 A27 1.94998 0.00009 0.00081 0.00102 0.00183 1.95181 A28 1.87455 -0.00002 -0.00020 -0.00040 -0.00060 1.87396 A29 1.92363 0.00003 -0.00004 0.00018 0.00015 1.92377 A30 1.91465 -0.00003 -0.00008 -0.00020 -0.00029 1.91436 A31 1.93376 -0.00000 0.00004 -0.00004 -0.00000 1.93376 A32 1.86326 0.00002 0.00023 0.00014 0.00037 1.86362 A33 1.92304 -0.00002 -0.00022 0.00010 -0.00012 1.92292 A34 1.90410 0.00000 0.00008 -0.00017 -0.00009 1.90401 A35 1.93948 0.00017 0.00059 0.00000 0.00060 1.94008 A36 1.95882 -0.00000 -0.00038 0.00062 0.00024 1.95905 A37 1.91797 -0.00016 -0.00022 -0.00037 -0.00059 1.91738 A38 1.87521 -0.00002 0.00011 0.00000 0.00011 1.87532 A39 1.88724 -0.00006 0.00007 -0.00065 -0.00057 1.88666 A40 1.88263 0.00006 -0.00018 0.00037 0.00020 1.88282 A41 2.18588 -0.00008 -0.00019 -0.00007 -0.00025 2.18562 A42 2.05660 -0.00004 0.00004 -0.00020 -0.00016 2.05644 A43 2.04054 0.00012 0.00014 0.00027 0.00041 2.04095 A44 2.02314 0.00010 0.00010 0.00028 0.00038 2.02352 A45 2.14883 -0.00022 -0.00021 -0.00049 -0.00070 2.14813 A46 2.10993 0.00011 0.00014 0.00014 0.00028 2.11021 A47 2.10123 0.00017 0.00044 -0.00055 -0.00011 2.10112 A48 1.92726 0.00008 -0.00015 0.00011 -0.00004 1.92722 A49 2.25439 -0.00024 -0.00027 0.00041 0.00015 2.25454 A50 2.11561 0.00045 0.00052 0.00029 0.00081 2.11642 A51 1.94809 0.00000 0.00033 -0.00014 0.00019 1.94828 A52 2.21946 -0.00045 -0.00085 -0.00015 -0.00099 2.21847 A53 2.14727 0.00001 0.00078 0.00030 0.00107 2.14835 A54 2.12535 0.00004 -0.00063 -0.00039 -0.00102 2.12433 A55 2.01051 -0.00005 -0.00014 0.00008 -0.00007 2.01044 A56 1.96501 0.00006 0.00015 0.00021 0.00036 1.96537 A57 2.17253 -0.00001 -0.00010 0.00001 -0.00009 2.17245 A58 2.14561 -0.00006 -0.00005 -0.00023 -0.00028 2.14533 A59 2.16991 -0.00001 0.00006 -0.00008 -0.00002 2.16989 A60 2.01895 -0.00005 -0.00007 0.00000 -0.00006 2.01888 A61 2.09421 0.00005 0.00001 0.00008 0.00009 2.09430 D1 -3.12313 -0.00001 -0.00013 0.00020 0.00008 -3.12305 D2 -0.00564 -0.00002 0.00079 -0.00064 0.00015 -0.00549 D3 0.00365 0.00001 -0.00031 -0.00032 -0.00063 0.00302 D4 -3.13073 0.00004 -0.00023 0.00092 0.00069 -3.13004 D5 -3.10252 -0.00010 -0.00399 -0.00321 -0.00720 -3.10972 D6 1.09904 -0.00012 -0.00399 -0.00338 -0.00737 1.09167 D7 -1.01728 -0.00014 -0.00403 -0.00358 -0.00762 -1.02489 D8 0.14025 0.00003 0.00063 0.00026 0.00089 0.14114 D9 -3.05525 -0.00000 0.00111 -0.00126 -0.00016 -3.05540 D10 2.50002 0.00004 -0.00168 -0.00001 -0.00169 2.49833 D11 -0.69547 0.00001 -0.00120 -0.00153 -0.00273 -0.69821 D12 1.17338 0.00016 0.00295 -0.00328 -0.00034 1.17304 D13 -2.95046 0.00002 0.00222 -0.00424 -0.00202 -2.95248 D14 -0.96479 -0.00003 0.00196 -0.00445 -0.00249 -0.96729 D15 -1.96684 0.00012 0.00462 -0.00394 0.00068 -1.96616 D16 0.19250 -0.00001 0.00389 -0.00489 -0.00100 0.19150 D17 2.17817 -0.00007 0.00363 -0.00511 -0.00147 2.17669 D18 -0.00949 0.00000 0.00460 -0.00248 0.00214 -0.00735 D19 3.13920 -0.00004 0.00242 -0.00232 0.00011 3.13931 D20 3.13082 0.00004 0.00304 -0.00187 0.00118 3.13201 D21 -0.00367 -0.00001 0.00086 -0.00171 -0.00085 -0.00451 D22 3.13960 0.00003 -0.00178 0.00180 0.00003 3.13963 D23 -0.00908 0.00000 -0.00185 0.00059 -0.00126 -0.01034 D24 -0.00075 -0.00000 -0.00025 0.00121 0.00096 0.00021 D25 3.13376 -0.00003 -0.00032 -0.00001 -0.00033 3.13342 D26 0.02106 -0.00002 -0.00016 -0.00113 -0.00129 0.01977 D27 -3.14096 -0.00002 -0.00049 -0.00082 -0.00131 3.14092 D28 3.13324 -0.00005 -0.00013 -0.00200 -0.00212 3.13112 D29 0.04426 -0.00001 -0.00058 -0.00049 -0.00107 0.04319 D30 -0.04691 0.00004 0.00070 0.00133 0.00203 -0.04488 D31 3.11494 0.00005 0.00103 0.00103 0.00206 3.11700 D32 0.00755 -0.00003 -0.00051 0.00010 -0.00042 0.00713 D33 -3.11762 -0.00003 -0.00059 -0.00041 -0.00100 -3.11863 D34 3.13232 0.00001 0.00021 -0.00003 0.00018 3.13250 D35 -1.00294 -0.00001 -0.00003 0.00006 0.00003 -1.00291 D36 1.00192 0.00002 0.00025 0.00051 0.00076 1.00269 D37 -1.03977 -0.00000 0.00024 -0.00006 0.00018 -1.03959 D38 1.10816 -0.00003 -0.00000 0.00002 0.00002 1.10818 D39 3.11302 0.00001 0.00028 0.00048 0.00076 3.11378 D40 1.01680 0.00002 0.00017 0.00013 0.00031 1.01710 D41 -3.11846 -0.00000 -0.00007 0.00022 0.00015 -3.11831 D42 -1.11360 0.00003 0.00021 0.00067 0.00089 -1.11271 D43 1.49936 -0.00001 -0.00113 -0.01243 -0.01356 1.48580 D44 -1.61310 -0.00001 -0.00224 -0.01140 -0.01364 -1.62674 D45 -0.62652 -0.00004 -0.00089 -0.01280 -0.01370 -0.64021 D46 2.54421 -0.00004 -0.00201 -0.01177 -0.01378 2.53043 D47 -2.66525 -0.00006 -0.00143 -0.01321 -0.01464 -2.67990 D48 0.50547 -0.00006 -0.00255 -0.01217 -0.01472 0.49075 D49 -2.21047 -0.00000 -0.00007 0.00651 0.00644 -2.20404 D50 0.91938 -0.00001 0.00044 0.00433 0.00477 0.92415 D51 1.98974 -0.00006 0.00035 0.00656 0.00690 1.99664 D52 -1.16359 -0.00007 0.00085 0.00438 0.00524 -1.15836 D53 -0.12797 0.00008 0.00044 0.00708 0.00752 -0.12044 D54 3.00189 0.00008 0.00095 0.00491 0.00586 3.00775 D55 2.27886 -0.00001 0.00009 0.00311 0.00320 2.28205 D56 -0.88145 -0.00001 -0.00022 0.00339 0.00317 -0.87828 D57 -1.95757 0.00002 0.00029 0.00326 0.00355 -1.95401 D58 1.16531 0.00001 -0.00001 0.00354 0.00353 1.16884 D59 0.14576 0.00000 0.00036 0.00289 0.00325 0.14902 D60 -3.01454 -0.00000 0.00006 0.00317 0.00323 -3.01131 D61 -1.30989 -0.00011 0.00184 -0.01003 -0.00819 -1.31808 D62 1.82342 -0.00005 0.00439 -0.01021 -0.00582 1.81760 D63 0.79035 -0.00001 0.00213 -0.00960 -0.00747 0.78288 D64 -2.35952 0.00004 0.00468 -0.00978 -0.00510 -2.36463 D65 2.88517 -0.00004 0.00151 -0.00898 -0.00747 2.87770 D66 -0.26471 0.00002 0.00406 -0.00916 -0.00510 -0.26981 D67 -0.03106 0.00005 0.00070 0.00123 0.00193 -0.02913 D68 3.12156 0.00006 0.00023 0.00328 0.00350 3.12506 D69 3.05403 0.00002 0.00120 -0.00036 0.00083 3.05487 D70 -0.07653 0.00002 0.00072 0.00169 0.00241 -0.07413 D71 0.00619 0.00002 -0.00106 0.00140 0.00034 0.00654 D72 -3.12778 -0.00004 -0.00342 0.00157 -0.00184 -3.12962 D73 3.12097 0.00002 -0.00002 0.00044 0.00041 3.12139 D74 -0.01300 -0.00004 -0.00238 0.00060 -0.00177 -0.01477 D75 -3.08009 0.00000 -0.00063 0.00050 -0.00013 -3.08022 D76 0.04443 0.00001 -0.00055 0.00103 0.00048 0.04490 D77 0.05063 -0.00001 -0.00015 -0.00151 -0.00166 0.04897 D78 -3.10804 0.00000 -0.00007 -0.00099 -0.00106 -3.10910 Item Value Threshold Converged? Maximum Force 0.000451 0.002500 YES RMS Force 0.000095 0.001667 YES Maximum Displacement 0.029767 0.010000 NO RMS Displacement 0.008341 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.774082 0.000000 3 N 6.638934 8.529304 0.000000 4 N 2.521273 5.876886 4.153394 0.000000 5 N 6.973468 8.473171 2.305326 4.733968 0.000000 6 N 5.969273 7.834640 4.129767 4.287992 2.385610 7 C 3.593527 1.409482 7.453124 4.592361 7.334645 8 C 2.821725 2.346917 6.832491 3.758109 7.175767 9 C 3.962433 7.175420 2.991194 1.498471 3.791481 10 C 8.180416 9.149013 4.733118 6.374570 2.430672 11 C 4.043817 4.930357 3.696856 2.527213 4.383693 12 C 6.886790 8.340826 3.533212 4.935472 1.336272 13 C 6.066079 8.046468 1.377543 3.660648 1.341658 14 C 1.748999 3.713774 5.801545 2.294615 6.213668 15 C 2.571967 4.677307 4.430867 1.402062 4.986455 16 C 4.832116 7.396541 2.454978 2.498597 2.398296 17 C 1.692520 6.016186 5.374739 1.328133 5.805454 18 C 4.866840 7.340842 3.670016 3.043935 2.702113 19 H 5.440314 0.969637 9.052879 6.528872 8.774266 20 H 7.607406 9.190738 1.014933 5.142460 2.374897 21 H 6.622211 8.949821 1.011445 4.120308 3.154583 22 H 3.293777 2.092131 7.921583 4.705107 7.652304 23 H 4.013557 2.093581 6.810555 4.441865 6.482641 24 H 2.916265 2.548760 7.723043 4.389449 8.183736 25 H 3.700897 2.550175 6.596444 4.110921 7.119999 26 H 4.167423 7.943410 3.686718 2.077880 4.449189 27 H 4.503333 7.429012 2.574027 2.085187 4.023916 28 H 8.114845 8.667357 5.470142 6.578214 3.209096 29 H 8.732992 10.027380 5.339296 6.944670 3.097106 30 H 8.863241 9.570871 4.670012 6.928104 2.521836 31 H 4.579395 5.149871 3.433660 2.955183 3.589895 32 H 4.663304 5.922794 3.011494 2.776065 4.248040 33 H 4.398795 4.291810 4.573229 3.406323 5.263873 34 H 2.471145 7.023022 5.713627 2.120126 6.115367 35 H 4.240156 7.133827 4.594376 2.885061 3.793231 6 7 8 9 10 6 N 0.000000 7 C 6.553546 0.000000 8 C 6.670757 1.539664 0.000000 9 C 3.779059 5.899729 5.124019 0.000000 10 C 2.431122 8.055960 8.336483 5.708628 0.000000 11 C 4.773222 3.960519 3.222801 3.017643 6.098113 12 C 1.350445 7.155802 7.230206 4.209215 1.500308 13 C 2.754538 6.866089 6.454477 2.568556 3.665959 14 C 5.637820 2.543734 1.499820 3.725138 7.536091 15 C 4.741645 3.491208 2.594318 2.561603 6.557343 16 C 2.409973 6.105927 5.662951 1.506218 4.204838 17 C 4.924128 4.715720 3.918728 2.469592 7.212097 18 C 1.328719 5.994527 5.861272 2.535749 3.636368 19 H 8.020696 1.954879 3.212640 7.787690 9.201300 20 H 4.576469 8.175763 7.628775 3.996432 4.653343 21 H 4.727086 7.853739 7.069605 2.830700 5.565224 22 H 6.537507 1.102638 2.174520 6.065613 8.209945 23 H 5.761389 1.101746 2.174659 5.571062 7.077787 24 H 7.612581 2.150367 1.095339 5.819663 9.376244 25 H 6.969443 2.151360 1.094602 5.310607 8.419468 26 H 4.200595 6.634508 5.830107 1.094380 6.249490 27 H 4.567348 6.262949 5.315450 1.091801 6.208857 28 H 2.669792 7.634141 8.108826 6.147005 1.094561 29 H 2.774964 8.882199 9.158297 6.186826 1.096539 30 H 3.342187 8.559263 8.792990 6.184663 1.090717 31 H 3.986108 4.139968 3.792348 3.206231 5.100054 32 H 5.073551 5.006270 4.113881 2.817679 6.280847 33 H 5.689111 3.582695 2.828372 4.068230 6.850559 34 H 5.105525 5.712250 4.966563 2.727430 7.471331 35 H 2.052919 5.739710 5.638007 2.755001 4.482891 11 12 13 14 15 11 C 0.000000 12 C 4.871038 0.000000 13 C 3.561635 2.300242 0.000000 14 C 2.569492 6.287163 5.360595 0.000000 15 C 1.497352 5.228920 4.049868 1.371757 0.000000 16 C 3.247054 2.704707 1.414844 4.404201 3.195569 17 C 3.692219 5.811502 4.792379 2.455464 2.294210 18 C 3.996344 2.269647 2.373497 4.657189 3.716501 19 H 5.570953 8.528412 8.480789 4.465488 5.369952 20 H 4.433464 3.707855 2.000802 6.689471 5.327477 21 H 4.049524 4.301768 2.061981 5.943151 4.588077 22 H 4.623528 7.319138 7.197620 2.797984 3.864660 23 H 3.518043 6.265961 6.157618 2.788755 3.328739 24 H 4.163942 8.239889 7.392784 2.144259 3.395586 25 H 2.909243 7.336198 6.401052 2.132745 2.780531 26 H 4.062047 4.768178 3.275847 4.357233 3.391105 27 H 2.884239 4.734117 2.693411 4.028887 2.785262 28 H 6.207383 2.141115 4.343266 7.447033 6.620508 29 H 6.973516 2.135797 4.257121 8.267294 7.298958 30 H 6.333496 2.145366 3.860429 8.060889 7.008872 31 H 1.095165 3.973397 3.041943 3.191508 2.150639 32 H 1.094194 5.001519 3.258702 3.362397 2.163294 33 H 1.091402 5.740183 4.550519 2.711588 2.131542 34 H 4.630141 6.071098 5.101440 3.525292 3.315572 35 H 4.360725 3.247835 3.380395 4.383696 3.702705 16 17 18 19 20 16 C 0.000000 17 C 3.480288 0.000000 18 C 1.396402 3.668270 0.000000 19 H 7.860974 6.658147 7.667375 0.000000 20 H 3.308850 6.374011 4.371427 9.669561 0.000000 21 H 2.741055 5.255161 4.065568 9.546330 1.689493 22 H 6.277700 4.551774 5.972871 2.369392 8.693605 23 H 5.526156 4.793659 5.358133 2.348420 7.460951 24 H 6.526866 4.293323 6.732782 3.457105 8.553156 25 H 5.819766 4.546456 6.203905 3.443863 7.316361 26 H 2.180601 2.497383 2.930040 8.562596 4.656728 27 H 2.164202 3.158378 3.439112 8.110270 3.572115 28 H 4.686980 7.342387 3.928547 8.616117 5.464909 29 H 4.698763 7.671476 4.008915 10.070338 5.254312 30 H 4.704474 7.889309 4.410332 9.633934 4.366047 31 H 2.907296 4.132808 3.457854 5.629012 4.057271 32 H 3.186370 4.036273 4.249252 6.602430 3.747578 33 H 4.327260 4.417497 5.001809 4.971312 5.202772 34 H 3.740046 1.081548 3.836016 7.634194 6.711567 35 H 2.160150 3.106292 1.091785 7.456161 5.373515 21 22 23 24 25 21 H 0.000000 22 H 8.288515 0.000000 23 H 7.324456 1.777570 0.000000 24 H 7.866409 2.504300 3.065094 0.000000 25 H 6.858710 3.065735 2.507907 1.753078 0.000000 26 H 3.318454 6.665076 6.396991 6.403329 6.128629 27 H 2.205886 6.584114 5.959043 5.985364 5.300489 28 H 6.336170 7.745899 6.623540 9.149103 8.236897 29 H 6.065630 8.940220 7.940786 10.167046 9.315538 30 H 5.560506 8.832200 7.546866 9.859807 8.746104 31 H 4.027844 4.752738 3.429994 4.833525 3.563316 32 H 3.223824 5.665954 4.606756 4.946012 3.705412 33 H 4.941140 4.442773 3.224858 3.744288 2.192433 34 H 5.479713 5.437579 5.786370 5.263311 5.619107 35 H 4.858588 5.533311 5.244049 6.402916 6.160476 26 27 28 29 30 26 H 0.000000 27 H 1.761563 0.000000 28 H 6.739918 6.719976 0.000000 29 H 6.563377 6.754008 1.758799 0.000000 30 H 6.798319 6.518082 1.791988 1.781698 0.000000 31 H 4.284085 3.266958 5.159917 6.023308 5.326546 32 H 3.838176 2.308587 6.565625 7.119817 6.406984 33 H 5.082361 3.854164 6.859732 7.790406 7.016552 34 H 2.297663 3.490544 7.675322 7.788351 8.204114 35 H 2.906688 3.809169 4.622256 4.750111 5.354392 31 32 33 34 35 31 H 0.000000 32 H 1.765006 0.000000 33 H 1.770066 1.766816 0.000000 34 H 5.002153 4.844713 5.429194 0.000000 35 H 3.980832 4.741437 5.320536 3.151066 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.810062 -1.410097 -1.135849 2 8 0 4.574585 2.739531 0.432242 3 7 0 -2.948000 -0.904376 2.129792 4 7 0 0.539862 -1.506956 -0.043316 5 7 0 -3.633951 0.642598 0.564265 6 7 0 -2.722259 0.775129 -1.636277 7 6 0 3.546468 1.963042 -0.139316 8 6 0 3.541240 0.644166 0.655104 9 6 0 -0.868986 -1.931374 0.240291 10 6 0 -4.457915 2.340551 -0.967468 11 6 0 0.554105 0.230451 1.791901 12 6 0 -3.548892 1.189420 -0.652030 13 6 0 -2.826921 -0.388042 0.858429 14 6 0 2.492783 -0.327139 0.200390 15 6 0 1.216804 -0.507897 0.670413 16 6 0 -1.871251 -0.852385 -0.075843 17 6 0 1.253306 -2.063307 -1.015637 18 6 0 -1.906874 -0.226276 -1.323504 19 1 0 4.606511 3.600644 -0.012347 20 1 0 -3.734260 -0.511641 2.637380 21 1 0 -2.855972 -1.903660 2.256222 22 1 0 3.727460 1.752555 -1.206438 23 1 0 2.560651 2.448584 -0.060202 24 1 0 4.537538 0.195310 0.579697 25 1 0 3.388747 0.880275 1.713003 26 1 0 -1.022664 -2.842915 -0.345493 27 1 0 -0.894947 -2.213300 1.294745 28 1 0 -3.885784 3.166554 -1.401574 29 1 0 -5.193485 2.034613 -1.720951 30 1 0 -4.982775 2.676139 -0.072165 31 1 0 -0.160728 0.967934 1.411746 32 1 0 0.008585 -0.439293 2.463550 33 1 0 1.304565 0.758830 2.382479 34 1 0 0.870143 -2.852666 -1.647970 35 1 0 -1.224026 -0.544677 -2.113652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5862949 0.2044989 0.1853341 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.6652482703 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70580544 A.U. after 10 cycles Convg = 0.4815D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000283169 RMS 0.000059816 Step number 45 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 4.49D-02 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00008 0.00000 0.00039 0.00265 0.00542 Eigenvalues --- 0.00636 0.00795 0.01178 0.01438 0.01483 Eigenvalues --- 0.01626 0.01771 0.01857 0.02039 0.02097 Eigenvalues --- 0.02251 0.02397 0.02560 0.02782 0.03276 Eigenvalues --- 0.03635 0.04097 0.04696 0.05452 0.05742 Eigenvalues --- 0.05964 0.06081 0.06661 0.07169 0.07423 Eigenvalues --- 0.07507 0.07739 0.09611 0.10407 0.11068 Eigenvalues --- 0.12664 0.13286 0.13669 0.15394 0.15783 Eigenvalues --- 0.15907 0.15970 0.16025 0.16041 0.16083 Eigenvalues --- 0.16131 0.16269 0.16350 0.16834 0.19419 Eigenvalues --- 0.21585 0.22235 0.22873 0.23231 0.24106 Eigenvalues --- 0.24247 0.24739 0.24964 0.25073 0.25560 Eigenvalues --- 0.25904 0.26880 0.27988 0.28888 0.31753 Eigenvalues --- 0.32689 0.33933 0.34236 0.34320 0.34414 Eigenvalues --- 0.34483 0.34524 0.34559 0.34643 0.34695 Eigenvalues --- 0.34713 0.34730 0.34755 0.34903 0.35189 Eigenvalues --- 0.35849 0.36776 0.40186 0.40992 0.41618 Eigenvalues --- 0.43096 0.44119 0.45047 0.46929 0.50500 Eigenvalues --- 0.51056 0.51524 0.52031 0.52512 0.53120 Eigenvalues --- 0.55582 0.61198 0.62414 0.632331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000100 Eigenvector: 1 R1 0.00101 R2 -0.00263 R3 0.00481 R4 0.00031 R5 -0.00056 R6 0.00111 R7 -0.00001 R8 0.01493 R9 0.00354 R10 0.00205 R11 -0.00430 R12 0.00633 R13 0.00423 R14 -0.00425 R15 0.00227 R16 -0.00062 R17 -0.00077 R18 0.00029 R19 -0.00024 R20 -0.00325 R21 0.00266 R22 -0.00346 R23 -0.00676 R24 0.00062 R25 0.00037 R26 0.00033 R27 -0.00078 R28 -0.00185 R29 0.00189 R30 0.00012 R31 -0.00187 R32 0.00113 R33 -0.00224 R34 -0.00076 R35 0.00125 R36 0.00306 A1 0.00212 A2 -0.00091 A3 -0.01985 A4 -0.01361 A5 -0.01689 A6 0.00765 A7 -0.00756 A8 -0.00014 A9 0.00221 A10 -0.00678 A11 0.00126 A12 -0.00038 A13 -0.00189 A14 0.00096 A15 0.00038 A16 -0.00022 A17 -0.00649 A18 0.00879 A19 -0.00476 A20 0.00068 A21 0.00275 A22 -0.00070 A23 -0.01477 A24 -0.01634 A25 0.00841 A26 0.00121 A27 0.01161 A28 0.00981 A29 -0.00052 A30 -0.00033 A31 0.00027 A32 -0.00287 A33 0.00330 A34 0.00003 A35 -0.01288 A36 -0.00178 A37 0.01155 A38 -0.00013 A39 0.00161 A40 0.00190 A41 0.00352 A42 0.00065 A43 -0.00437 A44 -0.00584 A45 0.01386 A46 -0.00768 A47 -0.02136 A48 -0.00087 A49 0.02203 A50 -0.01960 A51 0.00025 A52 0.01929 A53 0.03402 A54 -0.03595 A55 0.00205 A56 -0.00135 A57 0.00234 A58 -0.00093 A59 0.00509 A60 0.00472 A61 -0.00973 D1 0.00778 D2 -0.00004 D3 -0.00041 D4 -0.00734 D5 -0.04527 D6 -0.04700 D7 -0.04505 D8 0.00992 D9 0.01689 D10 -0.05623 D11 -0.04926 D12 -0.02025 D13 -0.03887 D14 -0.03137 D15 0.01331 D16 -0.00531 D17 0.00219 D18 0.01918 D19 0.03058 D20 -0.01218 D21 -0.00077 D22 -0.02977 D23 -0.02294 D24 0.00075 D25 0.00757 D26 0.00207 D27 -0.01010 D28 0.02663 D29 0.01909 D30 -0.01931 D31 -0.00729 D32 0.01576 D33 0.00987 D34 -0.05871 D35 -0.05576 D36 -0.05448 D37 -0.05792 D38 -0.05496 D39 -0.05369 D40 -0.05740 D41 -0.05444 D42 -0.05317 D43 -0.10598 D44 -0.09601 D45 -0.11334 D46 -0.10336 D47 -0.11454 D48 -0.10456 D49 0.32002 D50 0.33128 D51 0.35103 D52 0.36229 D53 0.32873 D54 0.33999 D55 0.05144 D56 0.04038 D57 0.04744 D58 0.03638 D59 0.04744 D60 0.03638 D61 0.17995 D62 0.16657 D63 0.16952 D64 0.15614 D65 0.17862 D66 0.16524 D67 -0.01846 D68 -0.02875 D69 -0.01105 D70 -0.02134 D71 0.00043 D72 0.01280 D73 -0.00908 D74 0.00329 D75 -0.00715 D76 -0.00089 D77 0.00354 D78 0.00980 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.51515 -0.06052 -0.33396 -0.19794 -0.00516 DIIS coeff's: 0.14145 -0.05902 Cosine: 0.793 > 0.500 Length: 0.914 GDIIS step was calculated using 7 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.01222518 RMS(Int)= 0.00013777 Iteration 2 RMS(Cart)= 0.00014999 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30513 -0.00021 0.00057 -0.00058 -0.00001 3.30512 R2 3.19840 -0.00004 0.00010 -0.00009 0.00000 3.19840 R3 2.66353 0.00009 -0.00018 0.00018 -0.00000 2.66353 R4 1.83235 -0.00000 0.00000 0.00001 0.00001 1.83235 R5 2.60318 0.00011 0.00099 0.00014 0.00113 2.60431 R6 1.91795 0.00001 0.00020 -0.00001 0.00019 1.91813 R7 1.91135 0.00004 0.00033 -0.00002 0.00030 1.91166 R8 2.83170 -0.00007 0.00042 -0.00013 0.00029 2.83199 R9 2.64951 -0.00007 0.00019 -0.00032 -0.00013 2.64939 R10 2.50981 0.00002 0.00011 0.00000 0.00011 2.50992 R11 2.52519 0.00012 0.00049 0.00016 0.00065 2.52584 R12 2.53537 -0.00014 -0.00043 -0.00024 -0.00067 2.53470 R13 2.55197 -0.00008 -0.00037 -0.00014 -0.00051 2.55146 R14 2.51091 0.00007 0.00012 0.00011 0.00023 2.51114 R15 2.90954 -0.00009 0.00004 -0.00014 -0.00010 2.90944 R16 2.08368 -0.00001 0.00000 -0.00008 -0.00008 2.08361 R17 2.08200 0.00002 -0.00005 0.00010 0.00004 2.08204 R18 2.83425 0.00005 0.00005 0.00009 0.00015 2.83440 R19 2.06989 -0.00000 -0.00012 0.00000 -0.00012 2.06978 R20 2.06850 -0.00001 0.00037 -0.00014 0.00023 2.06873 R21 2.84634 0.00005 -0.00011 0.00002 -0.00010 2.84624 R22 2.06808 -0.00001 -0.00008 -0.00004 -0.00012 2.06795 R23 2.06321 0.00004 0.00000 0.00002 0.00002 2.06322 R24 2.83517 0.00001 -0.00009 0.00002 -0.00007 2.83510 R25 2.06842 -0.00001 -0.00008 -0.00006 -0.00014 2.06828 R26 2.07216 0.00002 0.00000 0.00009 0.00009 2.07225 R27 2.06116 0.00002 -0.00000 0.00006 0.00006 2.06121 R28 2.82959 0.00003 0.00031 0.00002 0.00033 2.82992 R29 2.06956 -0.00010 0.00013 -0.00017 -0.00004 2.06952 R30 2.06773 -0.00005 -0.00035 -0.00010 -0.00045 2.06728 R31 2.06245 -0.00001 0.00045 -0.00014 0.00031 2.06276 R32 2.67367 0.00001 -0.00029 0.00022 -0.00007 2.67360 R33 2.59225 0.00012 -0.00052 0.00045 -0.00007 2.59218 R34 2.63882 0.00005 -0.00004 0.00008 0.00004 2.63886 R35 2.04383 0.00001 -0.00008 0.00002 -0.00006 2.04377 R36 2.06317 0.00006 -0.00021 0.00016 -0.00005 2.06312 A1 1.58865 -0.00001 -0.00026 0.00002 -0.00024 1.58841 A2 1.90428 -0.00003 0.00004 -0.00019 -0.00015 1.90412 A3 1.96559 0.00000 -0.00046 0.00041 -0.00006 1.96554 A4 2.06881 0.00003 -0.00170 0.00090 -0.00080 2.06801 A5 1.97173 -0.00002 -0.00081 0.00034 -0.00048 1.97125 A6 2.16448 0.00025 0.00061 0.00027 0.00088 2.16536 A7 2.12347 -0.00022 -0.00042 -0.00026 -0.00069 2.12278 A8 1.99524 -0.00003 -0.00018 -0.00001 -0.00019 1.99504 A9 2.06648 -0.00001 -0.00000 -0.00008 -0.00008 2.06639 A10 2.02115 0.00000 0.00017 0.00002 0.00019 2.02134 A11 1.83916 -0.00005 0.00025 -0.00029 -0.00004 1.83912 A12 1.95830 0.00000 -0.00022 0.00018 -0.00004 1.95826 A13 1.96143 0.00002 -0.00001 -0.00013 -0.00014 1.96129 A14 1.91387 0.00005 -0.00014 0.00040 0.00026 1.91414 A15 1.91497 -0.00001 -0.00012 -0.00028 -0.00039 1.91457 A16 1.87601 -0.00000 0.00022 0.00011 0.00033 1.87634 A17 1.98306 0.00005 -0.00032 0.00011 -0.00022 1.98285 A18 1.88853 0.00001 0.00004 0.00029 0.00033 1.88886 A19 1.89059 -0.00002 -0.00045 -0.00013 -0.00058 1.89001 A20 1.92793 -0.00003 -0.00009 0.00016 0.00007 1.92800 A21 1.91274 -0.00002 0.00009 -0.00037 -0.00028 1.91246 A22 1.85630 0.00001 0.00081 -0.00007 0.00074 1.85704 A23 1.96384 0.00028 0.00050 0.00060 0.00110 1.96493 A24 1.84069 -0.00008 -0.00029 0.00010 -0.00020 1.84050 A25 1.85280 -0.00007 0.00006 -0.00046 -0.00040 1.85240 A26 1.97239 -0.00012 -0.00173 -0.00024 -0.00197 1.97043 A27 1.95181 -0.00004 0.00202 -0.00001 0.00200 1.95381 A28 1.87396 0.00001 -0.00062 -0.00002 -0.00064 1.87332 A29 1.92377 0.00002 0.00011 0.00020 0.00031 1.92409 A30 1.91436 0.00001 -0.00030 -0.00001 -0.00031 1.91405 A31 1.93376 -0.00001 0.00008 -0.00009 -0.00001 1.93375 A32 1.86362 -0.00001 0.00034 -0.00006 0.00028 1.86391 A33 1.92292 0.00000 0.00008 0.00023 0.00031 1.92323 A34 1.90401 -0.00001 -0.00032 -0.00028 -0.00059 1.90342 A35 1.94008 0.00009 0.00008 0.00031 0.00039 1.94047 A36 1.95905 -0.00000 0.00113 0.00002 0.00115 1.96020 A37 1.91738 -0.00008 -0.00059 -0.00041 -0.00100 1.91639 A38 1.87532 -0.00002 -0.00062 -0.00006 -0.00067 1.87464 A39 1.88666 -0.00003 -0.00058 -0.00007 -0.00065 1.88601 A40 1.88282 0.00004 0.00053 0.00021 0.00074 1.88356 A41 2.18562 -0.00001 -0.00018 0.00007 -0.00010 2.18552 A42 2.05644 -0.00005 -0.00009 -0.00031 -0.00040 2.05604 A43 2.04095 0.00006 0.00026 0.00023 0.00049 2.04144 A44 2.02352 -0.00000 0.00036 -0.00030 0.00006 2.02358 A45 2.14813 -0.00006 -0.00060 0.00018 -0.00042 2.14771 A46 2.11021 0.00007 0.00024 0.00012 0.00036 2.11057 A47 2.10112 0.00008 0.00066 -0.00001 0.00065 2.10177 A48 1.92722 0.00005 0.00013 0.00006 0.00019 1.92741 A49 2.25454 -0.00013 -0.00080 -0.00007 -0.00087 2.25367 A50 2.11642 0.00021 0.00191 0.00012 0.00203 2.11845 A51 1.94828 -0.00004 0.00012 -0.00011 0.00001 1.94828 A52 2.21847 -0.00017 -0.00203 -0.00001 -0.00205 2.21643 A53 2.14835 -0.00004 0.00120 0.00017 0.00137 2.14972 A54 2.12433 0.00009 -0.00122 -0.00006 -0.00128 2.12305 A55 2.01044 -0.00005 0.00001 -0.00010 -0.00009 2.01034 A56 1.96537 0.00003 0.00020 0.00004 0.00024 1.96561 A57 2.17245 -0.00001 -0.00002 0.00001 -0.00001 2.17244 A58 2.14533 -0.00002 -0.00019 -0.00005 -0.00024 2.14509 A59 2.16989 -0.00001 -0.00009 -0.00004 -0.00013 2.16976 A60 2.01888 -0.00004 0.00015 -0.00029 -0.00014 2.01874 A61 2.09430 0.00005 -0.00007 0.00033 0.00026 2.09456 D1 -3.12305 -0.00001 0.00122 0.00004 0.00125 -3.12180 D2 -0.00549 -0.00003 0.00062 -0.00064 -0.00003 -0.00552 D3 0.00302 0.00004 -0.00050 0.00085 0.00035 0.00337 D4 -3.13004 0.00002 0.00034 0.00083 0.00117 -3.12887 D5 -3.10972 -0.00007 -0.00195 -0.00858 -0.01053 -3.12025 D6 1.09167 -0.00010 -0.00182 -0.00898 -0.01080 1.08087 D7 -1.02489 -0.00011 -0.00194 -0.00917 -0.01110 -1.03600 D8 0.14114 0.00001 0.00067 0.00017 0.00084 0.14198 D9 -3.05540 0.00003 0.00061 0.00036 0.00097 -3.05444 D10 2.49833 0.00001 -0.00314 0.00224 -0.00090 2.49743 D11 -0.69821 0.00003 -0.00320 0.00242 -0.00078 -0.69898 D12 1.17304 0.00007 -0.00798 -0.00028 -0.00826 1.16478 D13 -2.95248 0.00003 -0.01003 -0.00015 -0.01017 -2.96266 D14 -0.96729 -0.00001 -0.01083 -0.00032 -0.01115 -0.97844 D15 -1.96616 0.00003 -0.00973 -0.00142 -0.01116 -1.97732 D16 0.19150 -0.00000 -0.01178 -0.00129 -0.01307 0.17843 D17 2.17669 -0.00005 -0.01258 -0.00146 -0.01404 2.16265 D18 -0.00735 -0.00003 -0.00176 -0.00186 -0.00363 -0.01098 D19 3.13931 -0.00002 -0.00141 -0.00071 -0.00212 3.13719 D20 3.13201 0.00001 -0.00012 -0.00080 -0.00093 3.13108 D21 -0.00451 0.00001 0.00022 0.00035 0.00058 -0.00394 D22 3.13963 0.00000 0.00186 0.00018 0.00203 -3.14152 D23 -0.01034 0.00001 0.00103 0.00021 0.00123 -0.00911 D24 0.00021 -0.00003 0.00026 -0.00086 -0.00060 -0.00039 D25 3.13342 -0.00002 -0.00057 -0.00083 -0.00140 3.13202 D26 0.01977 0.00001 -0.00060 0.00038 -0.00022 0.01955 D27 3.14092 0.00000 -0.00127 0.00038 -0.00088 3.14003 D28 3.13112 -0.00000 -0.00148 -0.00025 -0.00173 3.12939 D29 0.04319 -0.00001 -0.00139 -0.00043 -0.00182 0.04136 D30 -0.04488 0.00001 0.00182 0.00026 0.00208 -0.04280 D31 3.11700 0.00002 0.00248 0.00026 0.00274 3.11974 D32 0.00713 -0.00003 -0.00107 -0.00088 -0.00194 0.00519 D33 -3.11863 -0.00001 -0.00056 -0.00034 -0.00090 -3.11953 D34 3.13250 -0.00001 0.00131 -0.00120 0.00011 3.13261 D35 -1.00291 -0.00000 0.00100 -0.00071 0.00029 -1.00262 D36 1.00269 0.00000 0.00174 -0.00071 0.00103 1.00372 D37 -1.03959 -0.00001 0.00112 -0.00094 0.00018 -1.03941 D38 1.10818 -0.00001 0.00081 -0.00044 0.00037 1.10854 D39 3.11378 0.00000 0.00155 -0.00044 0.00110 3.11488 D40 1.01710 0.00001 0.00124 -0.00073 0.00051 1.01761 D41 -3.11831 0.00001 0.00093 -0.00024 0.00069 -3.11762 D42 -1.11271 0.00002 0.00167 -0.00024 0.00143 -1.11128 D43 1.48580 -0.00001 -0.00279 0.00157 -0.00122 1.48459 D44 -1.62674 0.00001 -0.00208 0.00239 0.00031 -1.62643 D45 -0.64021 -0.00004 -0.00254 0.00100 -0.00154 -0.64175 D46 2.53043 -0.00002 -0.00183 0.00182 -0.00001 2.53042 D47 -2.67990 -0.00002 -0.00352 0.00120 -0.00231 -2.68221 D48 0.49075 -0.00001 -0.00281 0.00202 -0.00079 0.48996 D49 -2.20404 -0.00004 0.00791 0.00194 0.00986 -2.19418 D50 0.92415 -0.00002 0.00691 0.00276 0.00967 0.93382 D51 1.99664 -0.00005 0.00917 0.00156 0.01073 2.00737 D52 -1.15836 -0.00004 0.00817 0.00237 0.01054 -1.14782 D53 -0.12044 0.00005 0.00975 0.00176 0.01151 -0.10893 D54 3.00775 0.00006 0.00875 0.00257 0.01132 3.01907 D55 2.28205 0.00001 0.00767 0.00201 0.00968 2.29173 D56 -0.87828 -0.00000 0.00705 0.00202 0.00907 -0.86921 D57 -1.95401 0.00001 0.00797 0.00206 0.01003 -1.94399 D58 1.16884 0.00001 0.00735 0.00206 0.00942 1.17826 D59 0.14902 -0.00000 0.00743 0.00165 0.00908 0.15810 D60 -3.01131 -0.00001 0.00682 0.00165 0.00847 -3.00284 D61 -1.31808 -0.00004 -0.02424 -0.00620 -0.03044 -1.34851 D62 1.81760 -0.00004 -0.02463 -0.00754 -0.03218 1.78542 D63 0.78288 -0.00001 -0.02419 -0.00604 -0.03024 0.75264 D64 -2.36463 -0.00001 -0.02459 -0.00738 -0.03198 -2.39660 D65 2.87770 -0.00002 -0.02318 -0.00605 -0.02923 2.84847 D66 -0.26981 -0.00002 -0.02358 -0.00739 -0.03097 -0.30078 D67 -0.02913 0.00000 0.00109 0.00047 0.00156 -0.02757 D68 3.12506 -0.00001 0.00204 -0.00029 0.00175 3.12681 D69 3.05487 0.00001 0.00103 0.00065 0.00168 3.05655 D70 -0.07413 -0.00000 0.00198 -0.00011 0.00187 -0.07226 D71 0.00654 0.00002 -0.00058 0.00029 -0.00029 0.00625 D72 -3.12962 0.00002 -0.00022 0.00153 0.00130 -3.12832 D73 3.12139 0.00000 -0.00123 -0.00046 -0.00168 3.11970 D74 -0.01477 0.00000 -0.00086 0.00077 -0.00009 -0.01486 D75 -3.08022 0.00000 0.00020 0.00004 0.00025 -3.07997 D76 0.04490 -0.00001 -0.00032 -0.00052 -0.00084 0.04406 D77 0.04897 0.00002 -0.00071 0.00080 0.00008 0.04905 D78 -3.10910 0.00001 -0.00124 0.00024 -0.00100 -3.11010 Item Value Threshold Converged? Maximum Force 0.000283 0.002500 YES RMS Force 0.000060 0.001667 YES Maximum Displacement 0.073004 0.010000 NO RMS Displacement 0.012231 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.774186 0.000000 3 N 6.632905 8.514600 0.000000 4 N 2.521516 5.875856 4.148380 0.000000 5 N 6.976604 8.465356 2.305584 4.732879 0.000000 6 N 5.982171 7.836567 4.130178 4.291148 2.385613 7 C 3.593227 1.409481 7.441614 4.591100 7.330211 8 C 2.822310 2.346843 6.817270 3.757868 7.168313 9 C 3.962549 7.175161 2.992611 1.498623 3.791909 10 C 8.190829 9.147512 4.733321 6.376281 2.430638 11 C 4.043640 4.925847 3.682396 2.528751 4.370094 12 C 6.895245 8.337851 3.533828 4.936629 1.336618 13 C 6.066492 8.038049 1.378140 3.658643 1.341306 14 C 1.748994 3.713683 5.790110 2.294537 6.209953 15 C 2.572099 4.676433 4.419338 1.401996 4.980068 16 C 4.836944 7.394921 2.455192 2.499596 2.398205 17 C 1.692522 6.015468 5.372506 1.328190 5.809837 18 C 4.879394 7.344605 3.670388 3.048134 2.702154 19 H 5.437486 0.969640 9.044953 6.528472 8.772975 20 H 7.601418 9.174189 1.015033 5.137631 2.375399 21 H 6.615417 8.936264 1.011606 4.115185 3.154406 22 H 3.293363 2.092072 7.913978 4.704010 7.653220 23 H 4.012837 2.093502 6.800350 4.439748 6.477631 24 H 2.917677 2.548801 7.706989 4.389876 8.176967 25 H 3.701690 2.550110 6.575869 4.110187 7.105777 26 H 4.166091 7.941416 3.694394 2.077815 4.449889 27 H 4.500396 7.433883 2.576690 2.085023 4.027103 28 H 8.127276 8.672060 5.473812 6.581907 3.212032 29 H 8.749447 10.032609 5.335165 6.948331 3.093264 30 H 8.867630 9.559154 4.670471 6.926672 2.522192 31 H 4.575109 5.114646 3.458254 2.969481 3.603898 32 H 4.667772 5.929952 2.963755 2.770058 4.196965 33 H 4.397918 4.303298 4.551650 3.403992 5.258017 34 H 2.471116 7.022472 5.715371 2.120013 6.123663 35 H 4.258628 7.143060 4.594805 2.892220 3.793240 6 7 8 9 10 6 N 0.000000 7 C 6.557741 0.000000 8 C 6.673887 1.539611 0.000000 9 C 3.778450 5.899449 5.124215 0.000000 10 C 2.431229 8.058069 8.335525 5.708704 0.000000 11 C 4.765298 3.956591 3.219471 3.021455 6.086494 12 C 1.350175 7.155921 7.228037 4.209251 1.500271 13 C 2.754343 6.860274 6.446111 2.569433 3.665611 14 C 5.643323 2.543573 1.499898 3.725514 7.538475 15 C 4.741919 3.490324 2.593821 2.562281 6.555064 16 C 2.410016 6.105688 5.661796 1.506168 4.204912 17 C 4.935078 4.714620 3.918704 2.469304 7.221179 18 C 1.328839 5.999743 5.866301 2.534819 3.636607 19 H 8.025991 1.954780 3.212633 7.789229 9.206150 20 H 4.577118 8.163300 7.611994 3.997837 4.653705 21 H 4.727382 7.842887 7.055297 2.831580 5.565023 22 H 6.547197 1.102597 2.174637 6.065538 8.218866 23 H 5.762452 1.101769 2.174340 5.570228 7.077955 24 H 7.618207 2.150518 1.095278 5.820120 9.377068 25 H 6.966242 2.150972 1.094723 5.310056 8.410578 26 H 4.194943 6.631553 5.830300 1.094314 6.246344 27 H 4.569192 6.267520 5.318526 1.091811 6.212153 28 H 2.667122 7.641592 8.113539 6.148456 1.094486 29 H 2.778841 8.890815 9.162638 6.185621 1.096588 30 H 3.341757 8.552397 8.783225 6.184694 1.090748 31 H 3.992330 4.108443 3.767402 3.236213 5.102391 32 H 5.032340 5.009783 4.124643 2.803211 6.233090 33 H 5.696600 3.596710 2.830713 4.066141 6.855437 34 H 5.119632 5.711326 4.966601 2.726534 7.484244 35 H 2.052913 5.749725 5.649299 2.753718 4.483045 11 12 13 14 15 11 C 0.000000 12 C 4.859652 0.000000 13 C 3.549688 2.300179 0.000000 14 C 2.568312 6.288230 5.355327 0.000000 15 C 1.497527 5.225885 4.042681 1.371721 0.000000 16 C 3.242223 2.704789 1.414809 4.404840 3.193749 17 C 3.693137 5.819475 4.794721 2.455176 2.294057 18 C 3.992570 2.269657 2.373416 4.664016 3.718789 19 H 5.570781 8.530883 8.478027 4.465397 5.370934 20 H 4.417541 3.708751 2.001368 6.677401 5.315584 21 H 4.038440 4.302073 2.062175 5.931943 4.577320 22 H 4.620359 7.325097 7.195903 2.797894 3.864038 23 H 3.513585 6.264203 6.151595 2.788403 3.327362 24 H 4.160804 8.239364 7.384796 2.144334 3.395280 25 H 2.904302 7.327054 6.387305 2.132700 2.779329 26 H 4.066847 4.765530 3.278846 4.357235 3.391985 27 H 2.898055 4.737122 2.696379 4.030678 2.789826 28 H 6.201769 2.141251 4.345492 7.453776 6.622623 29 H 6.962810 2.135576 4.253690 8.274168 7.299100 30 H 6.316059 2.145350 3.860257 8.056294 7.001152 31 H 1.095144 3.980849 3.064663 3.179689 2.151054 32 H 1.093956 4.953942 3.209913 3.369362 2.164071 33 H 1.091564 5.742516 4.540689 2.712225 2.131097 34 H 4.631335 6.082769 5.107321 3.524979 3.315333 35 H 4.361345 3.247694 3.380404 4.396187 3.709522 16 17 18 19 20 16 C 0.000000 17 C 3.485547 0.000000 18 C 1.396424 3.679258 0.000000 19 H 7.862747 6.656095 7.673374 0.000000 20 H 3.309134 6.372187 4.371966 9.660822 0.000000 21 H 2.740767 5.252090 4.065611 9.538766 1.689442 22 H 6.280335 4.550717 5.981972 2.365443 8.685797 23 H 5.524708 4.791815 5.360486 2.351979 7.450114 24 H 6.526702 4.294190 6.739978 3.454873 8.535224 25 H 5.814717 4.546282 6.204057 3.446216 7.293199 26 H 2.179135 2.495439 2.923241 8.560371 4.664225 27 H 2.165578 3.153576 3.440079 8.118381 3.574747 28 H 4.688276 7.352035 3.927826 8.626862 5.469343 29 H 4.697867 7.684673 4.010900 10.081914 5.249062 30 H 4.704308 7.894771 4.410116 9.629455 4.367104 31 H 2.931849 4.141715 3.472023 5.597676 4.078313 32 H 3.149797 4.033830 4.214783 6.611020 3.699600 33 H 4.325893 4.415051 5.009191 4.991787 5.179997 34 H 3.747344 1.081514 3.848961 7.631838 6.714090 35 H 2.160306 3.121565 1.091758 7.465466 5.374084 21 22 23 24 25 21 H 0.000000 22 H 8.280826 0.000000 23 H 7.315017 1.777772 0.000000 24 H 7.850997 2.504843 3.064988 0.000000 25 H 6.840071 3.065604 2.506551 1.753612 0.000000 26 H 3.328241 6.661029 6.392479 6.404775 6.129617 27 H 2.203889 6.587518 5.965155 5.986453 5.304347 28 H 6.338855 7.758946 6.629212 9.155478 8.234890 29 H 6.060832 8.956926 7.946739 10.173897 9.310818 30 H 5.561266 8.832602 7.538649 9.851293 8.727812 31 H 4.055807 4.725589 3.395807 4.810559 3.534788 32 H 3.186123 5.667329 4.604208 4.960225 3.719376 33 H 4.917577 4.456664 3.245684 3.740953 2.189539 34 H 5.480239 5.436782 5.784688 5.264309 5.618935 35 H 4.858790 5.546728 5.249940 6.417201 6.167380 26 27 28 29 30 26 H 0.000000 27 H 1.761104 0.000000 28 H 6.735527 6.727031 0.000000 29 H 6.558718 6.753184 1.758964 0.000000 30 H 6.797535 6.521687 1.792147 1.781387 0.000000 31 H 4.311507 3.310782 5.161346 6.028358 5.324411 32 H 3.830269 2.309487 6.526302 7.070560 6.354536 33 H 5.080531 3.854365 6.875484 7.795554 7.012784 34 H 2.294003 3.482470 7.687136 7.805629 8.214662 35 H 2.896700 3.809224 4.620370 4.753410 5.353956 31 32 33 34 35 31 H 0.000000 32 H 1.764361 0.000000 33 H 1.769766 1.767229 0.000000 34 H 5.015430 4.839941 5.426050 0.000000 35 H 3.992791 4.716273 5.332827 3.167128 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.817058 -1.416673 -1.123961 2 8 0 4.567481 2.747402 0.421792 3 7 0 -2.935364 -0.894642 2.136799 4 7 0 0.541427 -1.507217 -0.041672 5 7 0 -3.630854 0.642931 0.565849 6 7 0 -2.728896 0.765808 -1.639263 7 6 0 3.543725 1.964513 -0.148864 8 6 0 3.536887 0.651992 0.655899 9 6 0 -0.867692 -1.933240 0.238965 10 6 0 -4.463905 2.332158 -0.970556 11 6 0 0.547991 0.245444 1.781160 12 6 0 -3.551569 1.184075 -0.653751 13 6 0 -2.821890 -0.385379 0.861242 14 6 0 2.492509 -0.324756 0.203204 15 6 0 1.214477 -0.503067 0.668454 16 6 0 -1.871387 -0.855169 -0.075522 17 6 0 1.260157 -2.070030 -1.006431 18 6 0 -1.912776 -0.235004 -1.325995 19 1 0 4.606297 3.601379 -0.035830 20 1 0 -3.719392 -0.499829 2.646421 21 1 0 -2.842792 -1.893479 2.267572 22 1 0 3.730452 1.746230 -1.213385 23 1 0 2.556583 2.448689 -0.078020 24 1 0 4.534307 0.204346 0.589571 25 1 0 3.377457 0.896725 1.710938 26 1 0 -1.020404 -2.842299 -0.350792 27 1 0 -0.893823 -2.220446 1.292000 28 1 0 -3.897013 3.153475 -1.419969 29 1 0 -5.208454 2.018196 -1.711891 30 1 0 -4.978609 2.676923 -0.072810 31 1 0 -0.141316 1.002139 1.391789 32 1 0 -0.026628 -0.413204 2.438987 33 1 0 1.300153 0.753046 2.387876 34 1 0 0.880793 -2.864722 -1.634301 35 1 0 -1.233733 -0.556999 -2.117926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5862849 0.2046100 0.1853048 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.7229765629 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70581373 A.U. after 11 cycles Convg = 0.3066D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000244483 RMS 0.000044654 Step number 46 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 9.04D-02 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00006 0.00000 0.00058 0.00263 0.00479 Eigenvalues --- 0.00624 0.00811 0.01167 0.01439 0.01485 Eigenvalues --- 0.01582 0.01774 0.01861 0.02043 0.02078 Eigenvalues --- 0.02249 0.02411 0.02620 0.02785 0.03308 Eigenvalues --- 0.03637 0.04101 0.04684 0.05454 0.05742 Eigenvalues --- 0.05965 0.06067 0.06742 0.07168 0.07426 Eigenvalues --- 0.07506 0.07739 0.09586 0.10417 0.11070 Eigenvalues --- 0.12857 0.13562 0.13637 0.15492 0.15824 Eigenvalues --- 0.15909 0.15998 0.16029 0.16043 0.16105 Eigenvalues --- 0.16140 0.16274 0.16402 0.16909 0.18688 Eigenvalues --- 0.21763 0.22258 0.22835 0.23219 0.23965 Eigenvalues --- 0.24396 0.24815 0.25014 0.25199 0.25811 Eigenvalues --- 0.26234 0.26947 0.28403 0.29404 0.31521 Eigenvalues --- 0.32826 0.33973 0.34220 0.34334 0.34407 Eigenvalues --- 0.34486 0.34525 0.34534 0.34639 0.34693 Eigenvalues --- 0.34708 0.34735 0.34760 0.34922 0.35287 Eigenvalues --- 0.35940 0.36435 0.40533 0.40988 0.41594 Eigenvalues --- 0.42863 0.44087 0.44984 0.48059 0.50454 Eigenvalues --- 0.50575 0.51397 0.52043 0.52944 0.54103 Eigenvalues --- 0.55902 0.61190 0.62428 0.647731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000100 Eigenvector: 1 R1 0.00256 R2 -0.00205 R3 0.00374 R4 0.00029 R5 0.00850 R6 0.00295 R7 0.00282 R8 0.01563 R9 0.00367 R10 0.00371 R11 -0.00042 R12 0.00193 R13 0.00077 R14 -0.00280 R15 0.00296 R16 -0.00207 R17 -0.00037 R18 0.00190 R19 -0.00179 R20 0.00015 R21 0.00420 R22 -0.00408 R23 -0.00658 R24 0.00030 R25 -0.00028 R26 0.00052 R27 -0.00048 R28 -0.00025 R29 0.00296 R30 -0.00243 R31 0.00195 R32 -0.00020 R33 -0.00659 R34 -0.00099 R35 0.00079 R36 0.00165 A1 0.00055 A2 -0.00178 A3 -0.01713 A4 -0.02086 A5 -0.01837 A6 0.01296 A7 -0.01093 A8 -0.00202 A9 0.00175 A10 -0.00529 A11 0.00191 A12 -0.00049 A13 -0.00236 A14 -0.00077 A15 -0.00061 A16 0.00224 A17 -0.01265 A18 0.00919 A19 -0.00588 A20 0.00255 A21 0.00290 A22 0.00488 A23 -0.00677 A24 -0.01855 A25 0.00746 A26 -0.01287 A27 0.02509 A28 0.00488 A29 0.00054 A30 -0.00223 A31 0.00089 A32 -0.00050 A33 0.00380 A34 -0.00262 A35 -0.01053 A36 0.00623 A37 0.00462 A38 -0.00526 A39 -0.00217 A40 0.00711 A41 0.00267 A42 -0.00108 A43 -0.00184 A44 -0.00364 A45 0.00929 A46 -0.00527 A47 -0.01383 A48 0.00028 A49 0.01298 A50 -0.00187 A51 0.00162 A52 0.00014 A53 0.04079 A54 -0.04243 A55 0.00177 A56 -0.00040 A57 0.00315 A58 -0.00274 A59 0.00396 A60 0.00444 A61 -0.00853 D1 0.02536 D2 0.00401 D3 -0.00110 D4 -0.00118 D5 -0.10013 D6 -0.10012 D7 -0.10096 D8 0.01713 D9 0.02481 D10 -0.05619 D11 -0.04851 D12 -0.08136 D13 -0.11410 D14 -0.11351 D15 -0.06338 D16 -0.09611 D17 -0.09553 D18 0.00545 D19 0.02204 D20 -0.01135 D21 0.00524 D22 -0.01847 D23 -0.01835 D24 -0.00211 D25 -0.00200 D26 -0.00008 D27 -0.01508 D28 0.01238 D29 0.00438 D30 -0.00105 D31 0.01383 D32 -0.00229 D33 0.00719 D34 -0.04739 D35 -0.04593 D36 -0.03848 D37 -0.04728 D38 -0.04581 D39 -0.03836 D40 -0.04537 D41 -0.04390 D42 -0.03646 D43 0.03246 D44 0.05858 D45 0.02758 D46 0.05370 D47 0.01838 D48 0.04451 D49 0.33835 D50 0.35040 D51 0.37648 D52 0.38853 D53 0.36094 D54 0.37298 D55 0.10714 D56 0.09345 D57 0.10551 D58 0.09182 D59 0.10137 D60 0.08767 D61 -0.03134 D62 -0.05065 D63 -0.04119 D64 -0.06049 D65 -0.02497 D66 -0.04428 D67 -0.00421 D68 -0.01520 D69 0.00392 D70 -0.00707 D71 -0.00582 D72 0.01193 D73 -0.03008 D74 -0.01234 D75 -0.00516 D76 -0.01491 D77 0.00630 D78 -0.00344 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.63467 -0.56731 -0.29752 0.12411 0.29239 DIIS coeff's: -0.04192 -0.03695 -0.10747 Cosine: 0.879 > 0.500 Length: 1.662 GDIIS step was calculated using 8 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.01041944 RMS(Int)= 0.00008835 Iteration 2 RMS(Cart)= 0.00009496 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30512 -0.00024 -0.00038 -0.00033 -0.00071 3.30441 R2 3.19840 -0.00006 -0.00005 -0.00015 -0.00020 3.19820 R3 2.66353 0.00011 0.00007 0.00018 0.00025 2.66378 R4 1.83235 -0.00000 0.00000 0.00002 0.00002 1.83237 R5 2.60431 -0.00017 0.00033 -0.00001 0.00032 2.60463 R6 1.91813 -0.00006 0.00003 -0.00001 0.00002 1.91816 R7 1.91166 -0.00007 0.00006 -0.00004 0.00003 1.91168 R8 2.83199 -0.00006 0.00028 -0.00003 0.00025 2.83224 R9 2.64939 -0.00014 -0.00021 -0.00005 -0.00026 2.64913 R10 2.50992 0.00001 0.00003 0.00011 0.00014 2.51006 R11 2.52584 -0.00004 0.00032 -0.00002 0.00030 2.52614 R12 2.53470 0.00001 -0.00030 0.00005 -0.00025 2.53446 R13 2.55146 0.00004 -0.00019 -0.00003 -0.00022 2.55124 R14 2.51114 0.00002 0.00011 0.00003 0.00014 2.51128 R15 2.90944 -0.00004 -0.00012 0.00001 -0.00011 2.90933 R16 2.08361 -0.00001 -0.00001 -0.00007 -0.00008 2.08353 R17 2.08204 0.00002 0.00003 0.00002 0.00005 2.08209 R18 2.83440 -0.00000 0.00005 -0.00003 0.00002 2.83442 R19 2.06978 0.00002 -0.00003 0.00002 -0.00001 2.06977 R20 2.06873 -0.00008 0.00001 -0.00007 -0.00006 2.06867 R21 2.84624 -0.00004 -0.00034 0.00003 -0.00031 2.84594 R22 2.06795 0.00001 -0.00007 -0.00002 -0.00009 2.06787 R23 2.06322 0.00004 0.00006 -0.00002 0.00005 2.06327 R24 2.83510 0.00002 -0.00004 0.00004 0.00000 2.83510 R25 2.06828 -0.00000 -0.00010 -0.00001 -0.00011 2.06817 R26 2.07225 0.00002 0.00009 0.00004 0.00012 2.07237 R27 2.06121 0.00000 0.00004 -0.00003 0.00002 2.06123 R28 2.82992 0.00003 0.00016 0.00014 0.00031 2.83023 R29 2.06952 -0.00003 -0.00007 0.00007 -0.00000 2.06952 R30 2.06728 -0.00001 -0.00028 -0.00007 -0.00036 2.06692 R31 2.06276 -0.00005 0.00003 0.00010 0.00013 2.06288 R32 2.67360 0.00002 -0.00000 0.00004 0.00003 2.67363 R33 2.59218 0.00024 0.00036 -0.00002 0.00034 2.59252 R34 2.63886 0.00000 0.00008 -0.00015 -0.00007 2.63879 R35 2.04377 0.00003 -0.00004 0.00004 0.00000 2.04377 R36 2.06312 0.00007 0.00006 0.00006 0.00012 2.06324 A1 1.58841 0.00005 -0.00009 0.00018 0.00009 1.58850 A2 1.90412 -0.00000 -0.00010 0.00006 -0.00005 1.90408 A3 1.96554 -0.00006 0.00002 -0.00070 -0.00067 1.96486 A4 2.06801 0.00006 0.00011 -0.00051 -0.00040 2.06761 A5 1.97125 -0.00001 -0.00000 -0.00061 -0.00061 1.97064 A6 2.16536 0.00005 0.00060 0.00012 0.00072 2.16608 A7 2.12278 -0.00009 -0.00051 -0.00029 -0.00080 2.12198 A8 1.99504 0.00003 -0.00009 0.00016 0.00008 1.99512 A9 2.06639 -0.00001 -0.00007 -0.00001 -0.00008 2.06632 A10 2.02134 -0.00001 0.00008 -0.00003 0.00005 2.02139 A11 1.83912 -0.00005 -0.00012 0.00002 -0.00010 1.83902 A12 1.95826 0.00002 0.00006 0.00004 0.00010 1.95837 A13 1.96129 0.00000 -0.00008 -0.00017 -0.00026 1.96103 A14 1.91414 0.00003 0.00022 0.00009 0.00032 1.91445 A15 1.91457 0.00002 -0.00022 0.00011 -0.00010 1.91447 A16 1.87634 -0.00002 0.00013 -0.00008 0.00005 1.87639 A17 1.98285 0.00006 0.00008 0.00011 0.00019 1.98304 A18 1.88886 -0.00001 0.00013 0.00022 0.00035 1.88921 A19 1.89001 0.00000 -0.00023 -0.00022 -0.00045 1.88956 A20 1.92800 -0.00001 0.00005 0.00006 0.00011 1.92811 A21 1.91246 -0.00003 -0.00023 -0.00010 -0.00033 1.91213 A22 1.85704 -0.00001 0.00020 -0.00008 0.00012 1.85716 A23 1.96493 0.00006 0.00065 -0.00012 0.00053 1.96547 A24 1.84050 -0.00004 -0.00003 -0.00040 -0.00042 1.84008 A25 1.85240 0.00004 -0.00030 0.00048 0.00018 1.85258 A26 1.97043 0.00002 -0.00104 0.00015 -0.00089 1.96953 A27 1.95381 -0.00008 0.00095 -0.00008 0.00087 1.95468 A28 1.87332 0.00001 -0.00028 -0.00003 -0.00030 1.87301 A29 1.92409 0.00001 0.00023 -0.00000 0.00022 1.92431 A30 1.91405 0.00003 -0.00018 0.00010 -0.00008 1.91397 A31 1.93375 -0.00001 -0.00003 -0.00004 -0.00007 1.93368 A32 1.86391 -0.00002 0.00010 -0.00005 0.00004 1.86395 A33 1.92323 0.00002 0.00032 0.00012 0.00044 1.92367 A34 1.90342 -0.00002 -0.00044 -0.00012 -0.00056 1.90285 A35 1.94047 -0.00002 0.00015 -0.00056 -0.00041 1.94006 A36 1.96020 0.00002 0.00075 0.00039 0.00114 1.96134 A37 1.91639 0.00003 -0.00058 0.00042 -0.00017 1.91622 A38 1.87464 -0.00000 -0.00042 -0.00018 -0.00060 1.87404 A39 1.88601 -0.00001 -0.00030 -0.00015 -0.00045 1.88556 A40 1.88356 -0.00001 0.00039 0.00007 0.00046 1.88402 A41 2.18552 0.00001 -0.00002 -0.00002 -0.00004 2.18548 A42 2.05604 -0.00001 -0.00024 0.00002 -0.00022 2.05583 A43 2.04144 0.00000 0.00026 -0.00001 0.00024 2.04169 A44 2.02358 -0.00002 -0.00007 0.00002 -0.00005 2.02353 A45 2.14771 -0.00000 -0.00010 -0.00003 -0.00013 2.14758 A46 2.11057 0.00002 0.00016 0.00001 0.00017 2.11074 A47 2.10177 -0.00001 0.00024 -0.00007 0.00017 2.10194 A48 1.92741 -0.00000 0.00013 0.00003 0.00015 1.92756 A49 2.25367 0.00001 -0.00038 0.00004 -0.00034 2.25333 A50 2.11845 -0.00005 0.00094 0.00008 0.00102 2.11948 A51 1.94828 -0.00006 -0.00011 -0.00012 -0.00023 1.94805 A52 2.21643 0.00011 -0.00084 0.00004 -0.00080 2.21562 A53 2.14972 -0.00010 0.00064 0.00004 0.00069 2.15040 A54 2.12305 0.00012 -0.00061 0.00001 -0.00060 2.12245 A55 2.01034 -0.00002 -0.00003 -0.00006 -0.00009 2.01025 A56 1.96561 -0.00001 0.00016 -0.00025 -0.00009 1.96552 A57 2.17244 -0.00001 -0.00006 0.00007 0.00001 2.17245 A58 2.14509 0.00002 -0.00010 0.00018 0.00008 2.14517 A59 2.16976 0.00001 -0.00009 0.00008 -0.00000 2.16976 A60 2.01874 -0.00001 -0.00007 0.00010 0.00004 2.01878 A61 2.09456 -0.00000 0.00015 -0.00018 -0.00003 2.09453 D1 -3.12180 -0.00002 0.00023 -0.00009 0.00014 -3.12166 D2 -0.00552 -0.00003 -0.00048 -0.00008 -0.00055 -0.00607 D3 0.00337 0.00002 0.00026 -0.00009 0.00017 0.00355 D4 -3.12887 0.00000 0.00090 -0.00028 0.00062 -3.12825 D5 -3.12025 -0.00006 -0.00476 -0.00568 -0.01044 -3.13068 D6 1.08087 -0.00007 -0.00498 -0.00583 -0.01081 1.07005 D7 -1.03600 -0.00007 -0.00514 -0.00562 -0.01077 -1.04676 D8 0.14198 0.00003 0.00022 0.00099 0.00121 0.14319 D9 -3.05444 0.00002 -0.00008 0.00100 0.00092 -3.05352 D10 2.49743 0.00000 0.00038 -0.00140 -0.00102 2.49641 D11 -0.69898 -0.00000 0.00008 -0.00139 -0.00131 -0.70030 D12 1.16478 -0.00000 -0.00506 0.00011 -0.00495 1.15983 D13 -2.96266 0.00002 -0.00598 -0.00004 -0.00602 -2.96868 D14 -0.97844 0.00003 -0.00643 -0.00004 -0.00647 -0.98491 D15 -1.97732 -0.00002 -0.00737 -0.00011 -0.00748 -1.98480 D16 0.17843 0.00001 -0.00829 -0.00026 -0.00855 0.16988 D17 2.16265 0.00002 -0.00874 -0.00026 -0.00900 2.15365 D18 -0.01098 -0.00003 -0.00371 -0.00113 -0.00484 -0.01583 D19 3.13719 -0.00003 -0.00255 -0.00050 -0.00305 3.13414 D20 3.13108 -0.00002 -0.00155 -0.00093 -0.00248 3.12860 D21 -0.00394 -0.00002 -0.00039 -0.00029 -0.00068 -0.00462 D22 -3.14152 0.00001 0.00212 0.00044 0.00255 -3.13897 D23 -0.00911 0.00002 0.00150 0.00062 0.00212 -0.00699 D24 -0.00039 -0.00000 0.00002 0.00024 0.00025 -0.00014 D25 3.13202 0.00001 -0.00061 0.00043 -0.00018 3.13184 D26 0.01955 0.00001 0.00003 0.00037 0.00040 0.01995 D27 3.14003 0.00001 -0.00020 -0.00008 -0.00028 3.13976 D28 3.12939 0.00000 -0.00088 0.00013 -0.00076 3.12864 D29 0.04136 0.00001 -0.00058 0.00012 -0.00046 0.04090 D30 -0.04280 -0.00003 0.00059 -0.00073 -0.00014 -0.04294 D31 3.11974 -0.00002 0.00082 -0.00028 0.00054 3.12028 D32 0.00519 0.00002 -0.00068 0.00062 -0.00005 0.00514 D33 -3.11953 -0.00001 -0.00075 0.00029 -0.00046 -3.11999 D34 3.13261 -0.00003 -0.00030 -0.00336 -0.00365 3.12895 D35 -1.00262 -0.00000 -0.00008 -0.00305 -0.00313 -1.00575 D36 1.00372 -0.00002 0.00010 -0.00314 -0.00304 1.00067 D37 -1.03941 -0.00001 -0.00018 -0.00325 -0.00342 -1.04283 D38 1.10854 0.00001 0.00004 -0.00294 -0.00290 1.10565 D39 3.11488 -0.00001 0.00022 -0.00303 -0.00281 3.11207 D40 1.01761 -0.00001 -0.00001 -0.00322 -0.00323 1.01438 D41 -3.11762 0.00001 0.00021 -0.00291 -0.00271 -3.12033 D42 -1.11128 -0.00000 0.00039 -0.00301 -0.00262 -1.11390 D43 1.48459 -0.00001 -0.00096 -0.00136 -0.00232 1.48227 D44 -1.62643 -0.00000 -0.00011 -0.00138 -0.00149 -1.62792 D45 -0.64175 -0.00003 -0.00122 -0.00177 -0.00299 -0.64474 D46 2.53042 -0.00003 -0.00037 -0.00179 -0.00216 2.52825 D47 -2.68221 0.00001 -0.00136 -0.00164 -0.00300 -2.68521 D48 0.48996 0.00001 -0.00051 -0.00167 -0.00217 0.48779 D49 -2.19418 -0.00001 0.00757 0.00093 0.00850 -2.18568 D50 0.93382 -0.00001 0.00741 0.00076 0.00817 0.94199 D51 2.00737 -0.00001 0.00788 0.00142 0.00930 2.01667 D52 -1.14782 -0.00000 0.00772 0.00125 0.00897 -1.13885 D53 -0.10893 0.00002 0.00830 0.00141 0.00971 -0.09922 D54 3.01907 0.00003 0.00814 0.00123 0.00938 3.02845 D55 2.29173 0.00001 0.00593 0.00139 0.00732 2.29906 D56 -0.86921 0.00001 0.00572 0.00098 0.00670 -0.86251 D57 -1.94399 0.00001 0.00608 0.00138 0.00746 -1.93652 D58 1.17826 0.00000 0.00587 0.00097 0.00684 1.18510 D59 0.15810 -0.00001 0.00540 0.00126 0.00666 0.16476 D60 -3.00284 -0.00001 0.00519 0.00085 0.00604 -2.99681 D61 -1.34851 -0.00001 -0.01941 -0.00387 -0.02328 -1.37180 D62 1.78542 -0.00001 -0.02076 -0.00461 -0.02537 1.76006 D63 0.75264 -0.00002 -0.01933 -0.00423 -0.02356 0.72908 D64 -2.39660 -0.00002 -0.02068 -0.00497 -0.02565 -2.42225 D65 2.84847 -0.00001 -0.01875 -0.00360 -0.02235 2.82612 D66 -0.30078 -0.00001 -0.02010 -0.00434 -0.02444 -0.32521 D67 -0.02757 -0.00000 0.00065 -0.00037 0.00028 -0.02729 D68 3.12681 -0.00001 0.00080 -0.00021 0.00060 3.12741 D69 3.05655 -0.00001 0.00032 -0.00035 -0.00003 3.05652 D70 -0.07226 -0.00002 0.00048 -0.00019 0.00029 -0.07197 D71 0.00625 0.00003 0.00057 0.00021 0.00078 0.00703 D72 -3.12832 0.00004 0.00181 0.00089 0.00269 -3.12563 D73 3.11970 0.00003 -0.00021 0.00023 0.00002 3.11972 D74 -0.01486 0.00003 0.00103 0.00091 0.00193 -0.01293 D75 -3.07997 -0.00001 0.00032 -0.00004 0.00028 -3.07969 D76 0.04406 0.00002 0.00039 0.00031 0.00070 0.04477 D77 0.04905 -0.00000 0.00017 -0.00020 -0.00003 0.04903 D78 -3.11010 0.00003 0.00024 0.00016 0.00040 -3.10970 Item Value Threshold Converged? Maximum Force 0.000244 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.063329 0.010000 NO RMS Displacement 0.010425 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.774929 0.000000 3 N 6.627011 8.502193 0.000000 4 N 2.521409 5.875432 4.143678 0.000000 5 N 6.977612 8.460136 2.305582 4.731016 0.000000 6 N 5.992269 7.844153 4.130242 4.293640 2.385621 7 C 3.591887 1.409613 7.434655 4.591378 7.330116 8 C 2.822121 2.346806 6.805007 3.757659 7.163046 9 C 3.962314 7.175634 2.993305 1.498757 3.792031 10 C 8.197254 9.148712 4.733283 6.376464 2.430612 11 C 4.043509 4.922246 3.669172 2.529502 4.357176 12 C 6.900731 8.338571 3.533979 4.936725 1.336775 13 C 6.065728 8.032295 1.378311 3.656287 1.341176 14 C 1.748619 3.713781 5.780351 2.294391 6.206502 15 C 2.572048 4.675710 4.409312 1.401859 4.974099 16 C 4.840097 7.395829 2.455268 2.500015 2.398225 17 C 1.692416 6.015697 5.369921 1.328266 5.811820 18 C 4.889294 7.352557 3.670435 3.051596 2.702172 19 H 5.435176 0.969651 9.040092 6.529311 8.775386 20 H 7.595272 9.159794 1.015045 5.132852 2.374868 21 H 6.610085 8.925242 1.011619 4.111523 3.154032 22 H 3.293190 2.092224 7.913350 4.707300 7.661200 23 H 4.008734 2.093461 6.795212 4.438142 6.477095 24 H 2.918693 2.550481 7.693093 4.389691 8.171747 25 H 3.701793 2.548192 6.559028 4.109318 7.094714 26 H 4.164418 7.940469 3.700470 2.077577 4.451287 27 H 4.498257 7.436892 2.577532 2.085290 4.028414 28 H 8.134468 8.678478 5.476376 6.582954 3.214208 29 H 8.761710 10.040122 5.331960 6.951010 3.090499 30 H 8.868783 9.550611 4.670690 6.924026 2.522468 31 H 4.570384 5.087707 3.476520 2.979381 3.613390 32 H 4.671599 5.934693 2.923963 2.765221 4.153603 33 H 4.398545 4.312594 4.531148 3.401990 5.249727 34 H 2.471023 7.022916 5.716121 2.120125 6.128445 35 H 4.274319 7.157647 4.594894 2.898826 3.793323 6 7 8 9 10 6 N 0.000000 7 C 6.568166 0.000000 8 C 6.680244 1.539551 0.000000 9 C 3.778033 5.901442 5.124562 0.000000 10 C 2.431312 8.063891 8.335946 5.708588 0.000000 11 C 4.759484 3.956031 3.218400 3.023713 6.075172 12 C 1.350057 7.160881 7.228155 4.209119 1.500272 13 C 2.754237 6.858994 6.440175 2.569780 3.665464 14 C 5.649647 2.543693 1.499911 3.725811 7.539919 15 C 4.743445 3.491045 2.593787 2.562771 6.552340 16 C 2.410048 6.109420 5.662304 1.506005 4.204978 17 C 4.942538 4.714130 3.918532 2.468938 7.226374 18 C 1.328914 6.009932 5.873506 2.534221 3.636740 19 H 8.038502 1.954875 3.212662 7.792449 9.215073 20 H 4.576669 8.155306 7.598264 3.998398 4.653087 21 H 4.727271 7.836827 7.044297 2.832671 5.564612 22 H 6.566086 1.102554 2.174786 6.070940 8.234193 23 H 5.769106 1.101795 2.174231 5.571208 7.081486 24 H 7.626295 2.150725 1.095273 5.819797 9.378861 25 H 6.967169 2.150563 1.094692 5.309420 8.404252 26 H 4.191078 6.631005 5.829985 1.094268 6.244966 27 H 4.570082 6.272365 5.320475 1.091837 6.213627 28 H 2.665115 7.651495 8.118313 6.148817 1.094431 29 H 2.781773 8.902583 9.168004 6.185342 1.096653 30 H 3.341426 8.549989 8.775707 6.184384 1.090757 31 H 3.998078 4.086945 3.749409 3.258716 5.102666 32 H 4.998777 5.014402 4.134096 2.791021 6.192298 33 H 5.702489 3.610832 2.835711 4.063386 6.855777 34 H 5.128074 5.710774 4.966418 2.725834 7.491792 35 H 2.053054 5.765316 5.663044 2.752886 4.483279 11 12 13 14 15 11 C 0.000000 12 C 4.849247 0.000000 13 C 3.538663 2.300149 0.000000 14 C 2.568109 6.289323 5.350933 0.000000 15 C 1.497691 5.223200 4.036439 1.371904 0.000000 16 C 3.237903 2.704846 1.414826 4.405859 3.192598 17 C 3.693718 5.824165 4.795433 2.454939 2.294059 18 C 3.990045 2.269655 2.373332 4.671223 3.721948 19 H 5.572011 8.538414 8.478948 4.465616 5.372547 20 H 4.402835 3.708386 2.001093 6.666860 5.304985 21 H 4.028912 4.301936 2.062101 5.923252 4.568896 22 H 4.622524 7.338729 7.201459 2.799818 3.867471 23 H 3.513126 6.267038 6.150296 2.787075 3.327016 24 H 4.159409 8.240521 7.378411 2.144417 3.394997 25 H 2.901965 7.321218 6.376735 2.132452 2.778384 26 H 4.069680 4.764309 3.281596 4.356757 3.392308 27 H 2.907566 4.738442 2.697459 4.031842 2.793035 28 H 6.195078 2.141371 4.347148 7.458198 6.622913 29 H 6.952781 2.135567 4.251454 8.280050 7.299127 30 H 6.299426 2.145305 3.860249 8.051467 6.993478 31 H 1.095144 3.985851 3.081534 3.170443 2.150905 32 H 1.093768 4.913857 3.168945 3.375476 2.164868 33 H 1.091630 5.741851 4.530081 2.714631 2.131168 34 H 4.632100 6.089605 5.110620 3.524724 3.315332 35 H 4.363622 3.247741 3.380387 4.409382 3.717595 16 17 18 19 20 16 C 0.000000 17 C 3.488656 0.000000 18 C 1.396389 3.686898 0.000000 19 H 7.868130 6.655318 7.684919 0.000000 20 H 3.308892 6.369683 4.371595 9.654936 0.000000 21 H 2.740795 5.250097 4.065570 9.534454 1.689120 22 H 6.289956 4.552660 5.999240 2.361827 8.684727 23 H 5.526908 4.788628 5.367019 2.355555 7.444362 24 H 6.527281 4.294569 6.748475 3.453910 8.519676 25 H 5.811797 4.545936 6.206958 3.447116 7.274108 26 H 2.178334 2.493567 2.918407 8.560501 4.670166 27 H 2.166064 3.150648 3.440510 8.125283 3.575592 28 H 4.688853 7.356755 3.926853 8.640794 5.471981 29 H 4.697732 7.694147 4.012836 10.097092 5.244070 30 H 4.704150 7.896889 4.409843 9.629430 4.367186 31 H 2.950749 4.147140 3.483703 5.575643 4.093498 32 H 3.119660 4.032222 4.186778 6.618330 3.659519 33 H 4.323629 4.413765 5.015127 5.009320 5.157978 34 H 3.751497 1.081514 3.856728 7.630777 6.715219 35 H 2.160309 3.132984 1.091821 7.481616 5.373782 21 22 23 24 25 21 H 0.000000 22 H 8.280428 0.000000 23 H 7.310768 1.777790 0.000000 24 H 7.837993 2.504219 3.065119 0.000000 25 H 6.825248 3.065391 2.507036 1.753659 0.000000 26 H 3.336500 6.662936 6.389969 6.404391 6.129474 27 H 2.202276 6.594437 5.971181 5.985896 5.306450 28 H 6.340586 7.777198 6.636729 9.161732 8.234030 29 H 6.057078 8.979470 7.955267 10.181245 9.308383 30 H 5.561623 8.839932 7.534901 9.844659 8.713074 31 H 4.077380 4.709879 3.372907 4.793720 3.514219 32 H 3.155737 5.672430 4.604751 4.971807 3.731355 33 H 4.896631 4.472064 3.265844 3.741264 2.190865 34 H 5.481419 5.438631 5.781236 5.264727 5.618625 35 H 4.858804 5.569081 5.260167 6.432962 6.177112 26 27 28 29 30 26 H 0.000000 27 H 1.760891 0.000000 28 H 6.732373 6.730965 0.000000 29 H 6.557230 6.752212 1.759000 0.000000 30 H 6.797919 6.523189 1.792385 1.781089 0.000000 31 H 4.331914 3.343522 5.160867 6.031227 5.320534 32 H 3.822938 2.309317 6.492070 7.029038 6.309571 33 H 5.077893 3.852507 6.884544 7.796638 7.005219 34 H 2.291161 3.477648 7.692703 7.817633 8.220397 35 H 2.888727 3.809264 4.618731 4.756435 5.353676 31 32 33 34 35 31 H 0.000000 32 H 1.763818 0.000000 33 H 1.769529 1.767426 0.000000 34 H 5.024020 4.836616 5.424123 0.000000 35 H 4.003828 4.696703 5.344495 3.176756 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.820924 -1.422507 -1.114242 2 8 0 4.564569 2.751887 0.413531 3 7 0 -2.924259 -0.882524 2.144372 4 7 0 0.541903 -1.506543 -0.038835 5 7 0 -3.627632 0.645209 0.567348 6 7 0 -2.736869 0.754325 -1.643042 7 6 0 3.546281 1.963316 -0.159406 8 6 0 3.534867 0.656927 0.655110 9 6 0 -0.867052 -1.933997 0.241169 10 6 0 -4.468088 2.325278 -0.975013 11 6 0 0.542271 0.260557 1.771065 12 6 0 -3.554180 1.179060 -0.655998 13 6 0 -2.817580 -0.381482 0.864795 14 6 0 2.492192 -0.322837 0.204973 15 6 0 1.212331 -0.497809 0.666991 16 6 0 -1.872182 -0.857670 -0.073928 17 6 0 1.263822 -2.075308 -0.997807 18 6 0 -1.919679 -0.245122 -1.327894 19 1 0 4.612207 3.598769 -0.056303 20 1 0 -3.706118 -0.484486 2.654841 21 1 0 -2.832273 -1.880705 2.280554 22 1 0 3.741429 1.737622 -1.220823 23 1 0 2.558027 2.446766 -0.099569 24 1 0 4.532369 0.208259 0.597577 25 1 0 3.369895 0.910077 1.707275 26 1 0 -1.018408 -2.842694 -0.349409 27 1 0 -0.893280 -2.222471 1.293881 28 1 0 -3.904979 3.141093 -1.438838 29 1 0 -5.220991 2.004743 -1.705109 30 1 0 -4.973237 2.679628 -0.075563 31 1 0 -0.126241 1.030932 1.372375 32 1 0 -0.055539 -0.387568 2.418278 33 1 0 1.294190 0.753155 2.390437 34 1 0 0.886748 -2.874186 -1.621732 35 1 0 -1.245155 -0.572665 -2.121498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5865089 0.2046150 0.1852629 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.7778753397 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70581933 A.U. after 11 cycles Convg = 0.3072D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000148094 RMS 0.000029918 Step number 47 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.56D+00 RLast= 7.16D-02 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00012 0.00000 0.00050 0.00203 0.00332 Eigenvalues --- 0.00625 0.00853 0.01149 0.01436 0.01472 Eigenvalues --- 0.01522 0.01798 0.01863 0.02045 0.02062 Eigenvalues --- 0.02246 0.02395 0.02530 0.02789 0.03314 Eigenvalues --- 0.03633 0.04097 0.04664 0.05433 0.05743 Eigenvalues --- 0.05964 0.06042 0.06785 0.07158 0.07429 Eigenvalues --- 0.07498 0.07741 0.09572 0.10418 0.11052 Eigenvalues --- 0.12865 0.13518 0.13627 0.15483 0.15848 Eigenvalues --- 0.15909 0.16006 0.16023 0.16054 0.16101 Eigenvalues --- 0.16162 0.16278 0.16420 0.16895 0.18073 Eigenvalues --- 0.21789 0.22250 0.22801 0.23212 0.23806 Eigenvalues --- 0.24403 0.24865 0.25009 0.25120 0.25815 Eigenvalues --- 0.26289 0.26929 0.28387 0.29499 0.31136 Eigenvalues --- 0.32555 0.33940 0.34180 0.34310 0.34397 Eigenvalues --- 0.34486 0.34520 0.34527 0.34636 0.34698 Eigenvalues --- 0.34705 0.34733 0.34760 0.34945 0.35352 Eigenvalues --- 0.35714 0.36280 0.40505 0.40996 0.41560 Eigenvalues --- 0.42577 0.44055 0.44849 0.47356 0.50447 Eigenvalues --- 0.50537 0.51386 0.52036 0.52960 0.54120 Eigenvalues --- 0.56046 0.61172 0.62400 0.641701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000116 Eigenvector: 1 R1 0.01171 R2 -0.00185 R3 0.00259 R4 0.00027 R5 0.00392 R6 0.00275 R7 0.00208 R8 0.01684 R9 0.00852 R10 0.00237 R11 -0.00370 R12 0.00585 R13 0.00339 R14 -0.00465 R15 0.00517 R16 -0.00067 R17 -0.00150 R18 0.00017 R19 -0.00123 R20 -0.00115 R21 0.00591 R22 -0.00398 R23 -0.00832 R24 0.00056 R25 0.00047 R26 -0.00021 R27 -0.00094 R28 -0.00243 R29 0.00410 R30 -0.00064 R31 0.00031 R32 0.00029 R33 -0.00979 R34 -0.00143 R35 0.00124 R36 0.00155 A1 0.00014 A2 -0.00087 A3 -0.01810 A4 -0.02130 A5 -0.01844 A6 0.00929 A7 -0.00714 A8 -0.00204 A9 0.00271 A10 -0.00724 A11 0.00361 A12 -0.00205 A13 -0.00032 A14 -0.00231 A15 -0.00051 A16 0.00147 A17 -0.01381 A18 0.00921 A19 -0.00595 A20 0.00087 A21 0.00645 A22 0.00424 A23 -0.01551 A24 -0.02029 A25 0.01053 A26 -0.00472 A27 0.02084 A28 0.00872 A29 -0.00115 A30 -0.00192 A31 0.00133 A32 -0.00140 A33 0.00204 A34 0.00099 A35 -0.01339 A36 -0.00053 A37 0.01050 A38 -0.00113 A39 0.00145 A40 0.00337 A41 0.00391 A42 0.00088 A43 -0.00506 A44 -0.00455 A45 0.01387 A46 -0.00865 A47 -0.02551 A48 -0.00135 A49 0.02648 A50 -0.01673 A51 0.00281 A52 0.01382 A53 0.04233 A54 -0.04541 A55 0.00323 A56 0.00052 A57 0.00298 A58 -0.00343 A59 0.00521 A60 0.00583 A61 -0.01111 D1 0.02186 D2 0.00851 D3 -0.00359 D4 -0.01075 D5 -0.00155 D6 0.00011 D7 -0.00008 D8 0.01103 D9 0.02470 D10 -0.06375 D11 -0.05007 D12 -0.05595 D13 -0.08503 D14 -0.07957 D15 -0.01084 D16 -0.03993 D17 -0.03446 D18 0.03868 D19 0.05105 D20 -0.00348 D21 0.00890 D22 -0.04327 D23 -0.03619 D24 -0.00226 D25 0.00481 D26 -0.00307 D27 -0.01847 D28 0.02778 D29 0.01365 D30 -0.00728 D31 0.00795 D32 0.00706 D33 0.01203 D34 -0.03630 D35 -0.03777 D36 -0.03110 D37 -0.03787 D38 -0.03934 D39 -0.03268 D40 -0.03776 D41 -0.03923 D42 -0.03256 D43 -0.09822 D44 -0.08140 D45 -0.10104 D46 -0.08423 D47 -0.11059 D48 -0.09377 D49 0.32849 D50 0.34313 D51 0.36929 D52 0.38393 D53 0.34596 D54 0.36060 D55 0.07463 D56 0.06061 D57 0.07108 D58 0.05707 D59 0.07192 D60 0.05791 D61 0.13900 D62 0.12452 D63 0.12776 D64 0.11328 D65 0.13887 D66 0.12438 D67 -0.01442 D68 -0.02782 D69 0.00009 D70 -0.01331 D71 -0.01116 D72 0.00224 D73 -0.02705 D74 -0.01365 D75 -0.01097 D76 -0.01599 D77 0.00290 D78 -0.00211 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.66302 -0.39783 -0.78713 0.19693 0.23485 DIIS coeff's: -0.06557 -0.18625 -0.09189 0.43388 Cosine: 0.615 > 0.500 Length: 1.898 GDIIS step was calculated using 9 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.01167461 RMS(Int)= 0.00006749 Iteration 2 RMS(Cart)= 0.00009107 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30441 -0.00013 -0.00015 -0.00035 -0.00049 3.30392 R2 3.19820 -0.00001 -0.00003 0.00004 0.00001 3.19822 R3 2.66378 0.00003 0.00013 0.00000 0.00013 2.66391 R4 1.83237 -0.00001 0.00002 -0.00002 -0.00000 1.83237 R5 2.60463 -0.00013 -0.00012 -0.00009 -0.00021 2.60442 R6 1.91816 -0.00003 -0.00010 0.00001 -0.00009 1.91807 R7 1.91168 -0.00005 -0.00009 -0.00001 -0.00010 1.91158 R8 2.83224 -0.00001 -0.00074 0.00007 -0.00067 2.83157 R9 2.64913 -0.00010 -0.00018 -0.00015 -0.00033 2.64880 R10 2.51006 0.00001 -0.00015 0.00013 -0.00002 2.51004 R11 2.52614 -0.00009 0.00001 -0.00007 -0.00007 2.52607 R12 2.53446 0.00004 -0.00012 0.00002 -0.00010 2.53435 R13 2.55124 0.00008 -0.00011 0.00006 -0.00006 2.55118 R14 2.51128 -0.00004 0.00009 -0.00005 0.00004 2.51133 R15 2.90933 -0.00003 -0.00014 -0.00008 -0.00022 2.90911 R16 2.08353 -0.00001 -0.00006 -0.00006 -0.00012 2.08340 R17 2.08209 0.00002 0.00014 0.00002 0.00016 2.08225 R18 2.83442 -0.00002 0.00001 -0.00006 -0.00005 2.83437 R19 2.06977 0.00002 0.00004 0.00001 0.00006 2.06982 R20 2.06867 -0.00004 -0.00016 0.00002 -0.00014 2.06853 R21 2.84594 -0.00000 0.00033 0.00010 0.00043 2.84636 R22 2.06787 0.00001 0.00009 0.00003 0.00012 2.06799 R23 2.06327 0.00001 0.00007 0.00005 0.00011 2.06338 R24 2.83510 0.00001 0.00002 -0.00000 0.00002 2.83512 R25 2.06817 -0.00000 0.00005 0.00001 0.00006 2.06823 R26 2.07237 0.00001 0.00000 -0.00003 -0.00002 2.07235 R27 2.06123 0.00001 0.00002 -0.00000 0.00002 2.06125 R28 2.83023 -0.00001 -0.00004 0.00008 0.00004 2.83026 R29 2.06952 0.00002 -0.00031 0.00012 -0.00019 2.06933 R30 2.06692 0.00001 0.00025 0.00005 0.00031 2.06723 R31 2.06288 -0.00003 -0.00020 0.00008 -0.00012 2.06276 R32 2.67363 0.00001 0.00027 -0.00009 0.00017 2.67381 R33 2.59252 0.00015 0.00025 0.00001 0.00026 2.59279 R34 2.63879 0.00002 -0.00001 -0.00003 -0.00004 2.63876 R35 2.04377 0.00001 0.00006 -0.00001 0.00004 2.04381 R36 2.06324 0.00004 0.00009 -0.00004 0.00005 2.06329 A1 1.58850 0.00001 0.00010 0.00001 0.00011 1.58861 A2 1.90408 -0.00001 0.00003 -0.00015 -0.00012 1.90395 A3 1.96486 -0.00002 0.00019 0.00008 0.00028 1.96514 A4 2.06761 0.00003 0.00068 -0.00004 0.00065 2.06826 A5 1.97064 -0.00000 0.00024 0.00017 0.00042 1.97106 A6 2.16608 0.00001 -0.00050 0.00015 -0.00033 2.16575 A7 2.12198 -0.00001 0.00033 -0.00011 0.00023 2.12222 A8 1.99512 0.00001 0.00013 -0.00004 0.00010 1.99521 A9 2.06632 -0.00001 -0.00005 -0.00004 -0.00009 2.06623 A10 2.02139 -0.00002 0.00008 -0.00002 0.00006 2.02145 A11 1.83902 -0.00004 -0.00020 -0.00011 -0.00030 1.83871 A12 1.95837 0.00002 0.00027 -0.00000 0.00027 1.95863 A13 1.96103 0.00000 -0.00024 0.00010 -0.00014 1.96089 A14 1.91445 0.00001 0.00050 -0.00022 0.00028 1.91473 A15 1.91447 0.00002 -0.00025 0.00024 -0.00001 1.91447 A16 1.87639 -0.00001 -0.00007 -0.00001 -0.00009 1.87630 A17 1.98304 0.00003 0.00054 -0.00017 0.00037 1.98341 A18 1.88921 -0.00000 0.00027 0.00026 0.00053 1.88974 A19 1.88956 -0.00000 -0.00016 -0.00015 -0.00031 1.88926 A20 1.92811 -0.00000 -0.00000 0.00015 0.00015 1.92825 A21 1.91213 -0.00002 -0.00035 -0.00007 -0.00042 1.91171 A22 1.85716 -0.00001 -0.00036 -0.00002 -0.00037 1.85679 A23 1.96547 0.00002 0.00023 -0.00005 0.00019 1.96565 A24 1.84008 -0.00002 0.00027 0.00019 0.00047 1.84054 A25 1.85258 0.00001 0.00001 -0.00001 0.00001 1.85258 A26 1.96953 0.00002 0.00055 0.00001 0.00055 1.97009 A27 1.95468 -0.00005 -0.00110 -0.00011 -0.00120 1.95348 A28 1.87301 0.00001 0.00006 -0.00001 0.00005 1.87306 A29 1.92431 -0.00001 0.00002 -0.00013 -0.00011 1.92420 A30 1.91397 0.00001 0.00025 0.00004 0.00029 1.91425 A31 1.93368 -0.00000 -0.00015 0.00007 -0.00008 1.93360 A32 1.86395 -0.00001 -0.00009 0.00003 -0.00006 1.86389 A33 1.92367 0.00001 -0.00018 -0.00006 -0.00024 1.92343 A34 1.90285 -0.00001 0.00015 0.00005 0.00021 1.90306 A35 1.94006 -0.00005 0.00055 -0.00047 0.00008 1.94014 A36 1.96134 0.00001 -0.00110 0.00028 -0.00082 1.96052 A37 1.91622 0.00003 0.00015 0.00024 0.00039 1.91660 A38 1.87404 0.00002 0.00061 0.00017 0.00078 1.87482 A39 1.88556 0.00000 0.00015 -0.00030 -0.00014 1.88542 A40 1.88402 -0.00002 -0.00036 0.00008 -0.00028 1.88375 A41 2.18548 0.00002 -0.00005 0.00002 -0.00002 2.18546 A42 2.05583 0.00000 -0.00013 0.00009 -0.00004 2.05579 A43 2.04169 -0.00003 0.00017 -0.00010 0.00007 2.04176 A44 2.02353 -0.00002 -0.00016 0.00022 0.00005 2.02359 A45 2.14758 0.00002 0.00001 -0.00027 -0.00027 2.14731 A46 2.11074 0.00000 0.00018 0.00002 0.00020 2.11094 A47 2.10194 0.00002 0.00014 0.00021 0.00035 2.10229 A48 1.92756 -0.00000 -0.00011 0.00009 -0.00003 1.92754 A49 2.25333 -0.00002 -0.00001 -0.00029 -0.00029 2.25304 A50 2.11948 -0.00006 -0.00078 0.00010 -0.00066 2.11881 A51 1.94805 -0.00002 -0.00003 -0.00000 -0.00004 1.94801 A52 2.21562 0.00008 0.00080 -0.00010 0.00071 2.21634 A53 2.15040 -0.00008 -0.00077 -0.00046 -0.00122 2.14918 A54 2.12245 0.00009 0.00103 0.00044 0.00148 2.12393 A55 2.01025 -0.00001 -0.00025 0.00001 -0.00024 2.01001 A56 1.96552 0.00000 -0.00009 -0.00005 -0.00015 1.96538 A57 2.17245 -0.00002 -0.00007 0.00000 -0.00007 2.17238 A58 2.14517 0.00001 0.00017 0.00005 0.00022 2.14539 A59 2.16976 0.00001 0.00004 -0.00000 0.00004 2.16980 A60 2.01878 0.00000 -0.00038 0.00009 -0.00029 2.01849 A61 2.09453 -0.00001 0.00035 -0.00010 0.00025 2.09478 D1 -3.12166 -0.00002 -0.00143 0.00005 -0.00138 -3.12304 D2 -0.00607 -0.00001 -0.00048 0.00025 -0.00022 -0.00629 D3 0.00355 0.00001 0.00057 -0.00022 0.00034 0.00389 D4 -3.12825 -0.00001 -0.00002 -0.00047 -0.00049 -3.12874 D5 -3.13068 -0.00004 -0.01364 -0.00348 -0.01712 3.13538 D6 1.07005 -0.00004 -0.01427 -0.00314 -0.01741 1.05264 D7 -1.04676 -0.00004 -0.01420 -0.00320 -0.01740 -1.06416 D8 0.14319 0.00001 0.00042 -0.00040 0.00002 0.14321 D9 -3.05352 0.00000 0.00094 -0.00116 -0.00022 -3.05374 D10 2.49641 0.00001 0.00184 -0.00007 0.00176 2.49817 D11 -0.70030 0.00000 0.00236 -0.00084 0.00152 -0.69878 D12 1.15983 -0.00000 0.01065 0.00113 0.01178 1.17161 D13 -2.96868 0.00003 0.01166 0.00124 0.01290 -2.95578 D14 -0.98491 0.00004 0.01185 0.00131 0.01316 -0.97175 D15 -1.98480 -0.00001 0.01251 0.00121 0.01372 -1.97108 D16 0.16988 0.00002 0.01352 0.00132 0.01484 0.18472 D17 2.15365 0.00004 0.01372 0.00138 0.01510 2.16875 D18 -0.01583 -0.00000 0.00364 0.00008 0.00375 -0.01208 D19 3.13414 -0.00000 0.00189 0.00012 0.00202 3.13616 D20 3.12860 -0.00000 0.00191 0.00001 0.00194 3.13054 D21 -0.00462 -0.00000 0.00016 0.00005 0.00021 -0.00441 D22 -3.13897 -0.00000 -0.00224 0.00007 -0.00214 -3.14111 D23 -0.00699 0.00001 -0.00166 0.00032 -0.00133 -0.00832 D24 -0.00014 -0.00001 -0.00053 0.00014 -0.00038 -0.00052 D25 3.13184 0.00001 0.00005 0.00039 0.00043 3.13227 D26 0.01995 0.00001 0.00065 -0.00003 0.00062 0.02057 D27 3.13976 0.00001 0.00078 0.00060 0.00138 3.14114 D28 3.12864 0.00001 0.00056 -0.00057 -0.00001 3.12862 D29 0.04090 0.00001 0.00006 0.00018 0.00024 0.04114 D30 -0.04294 -0.00002 -0.00082 -0.00001 -0.00083 -0.04377 D31 3.12028 -0.00003 -0.00095 -0.00064 -0.00159 3.11869 D32 0.00514 0.00001 0.00031 -0.00011 0.00020 0.00534 D33 -3.11999 -0.00001 -0.00042 0.00054 0.00013 -3.11987 D34 3.12895 -0.00002 -0.00409 -0.00091 -0.00500 3.12396 D35 -1.00575 0.00000 -0.00352 -0.00065 -0.00417 -1.00992 D36 1.00067 -0.00001 -0.00388 -0.00061 -0.00449 0.99618 D37 -1.04283 -0.00001 -0.00362 -0.00109 -0.00471 -1.04755 D38 1.10565 0.00001 -0.00305 -0.00083 -0.00388 1.10177 D39 3.11207 -0.00001 -0.00341 -0.00079 -0.00420 3.10787 D40 1.01438 -0.00001 -0.00356 -0.00110 -0.00465 1.00972 D41 -3.12033 0.00001 -0.00299 -0.00083 -0.00382 -3.12415 D42 -1.11390 -0.00001 -0.00335 -0.00079 -0.00415 -1.11805 D43 1.48227 0.00001 -0.00555 0.00401 -0.00154 1.48073 D44 -1.62792 -0.00000 -0.00671 0.00376 -0.00295 -1.63087 D45 -0.64474 -0.00001 -0.00629 0.00368 -0.00261 -0.64735 D46 2.52825 -0.00002 -0.00745 0.00343 -0.00401 2.52424 D47 -2.68521 0.00001 -0.00564 0.00366 -0.00199 -2.68720 D48 0.48779 0.00001 -0.00680 0.00341 -0.00339 0.48439 D49 -2.18568 -0.00000 -0.00859 -0.00025 -0.00883 -2.19451 D50 0.94199 0.00001 -0.00721 -0.00066 -0.00787 0.93411 D51 2.01667 -0.00001 -0.00950 -0.00047 -0.00997 2.00671 D52 -1.13885 -0.00000 -0.00813 -0.00088 -0.00900 -1.14785 D53 -0.09922 -0.00001 -0.00916 -0.00038 -0.00955 -0.10877 D54 3.02845 0.00000 -0.00779 -0.00079 -0.00859 3.01986 D55 2.29906 0.00000 -0.00601 -0.00024 -0.00625 2.29280 D56 -0.86251 0.00001 -0.00590 0.00034 -0.00555 -0.86806 D57 -1.93652 -0.00000 -0.00597 -0.00026 -0.00622 -1.94275 D58 1.18510 0.00001 -0.00585 0.00033 -0.00553 1.17957 D59 0.16476 -0.00001 -0.00570 -0.00012 -0.00583 0.15893 D60 -2.99681 0.00000 -0.00559 0.00046 -0.00513 -3.00193 D61 -1.37180 -0.00000 0.02039 -0.00129 0.01909 -1.35271 D62 1.76006 -0.00000 0.02245 -0.00135 0.02110 1.78116 D63 0.72908 -0.00001 0.02080 -0.00122 0.01958 0.74866 D64 -2.42225 -0.00001 0.02286 -0.00127 0.02159 -2.40066 D65 2.82612 -0.00000 0.01974 -0.00078 0.01897 2.84508 D66 -0.32521 -0.00000 0.02181 -0.00083 0.02098 -0.30424 D67 -0.02729 -0.00000 0.00028 0.00013 0.00041 -0.02688 D68 3.12741 -0.00001 -0.00102 0.00051 -0.00051 3.12690 D69 3.05652 -0.00001 0.00081 -0.00066 0.00015 3.05667 D70 -0.07197 -0.00002 -0.00048 -0.00028 -0.00077 -0.07273 D71 0.00703 0.00001 0.00027 -0.00022 0.00006 0.00708 D72 -3.12563 0.00001 -0.00164 -0.00017 -0.00179 -3.12741 D73 3.11972 0.00002 0.00135 0.00002 0.00136 3.12108 D74 -0.01293 0.00002 -0.00057 0.00006 -0.00048 -0.01342 D75 -3.07969 -0.00000 -0.00098 0.00063 -0.00034 -3.08003 D76 0.04477 0.00002 -0.00023 -0.00004 -0.00027 0.04450 D77 0.04903 0.00000 0.00029 0.00025 0.00054 0.04957 D78 -3.10970 0.00002 0.00104 -0.00043 0.00061 -3.10909 Item Value Threshold Converged? Maximum Force 0.000148 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.068451 0.010000 NO RMS Displacement 0.011685 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.776696 0.000000 3 N 6.631985 8.510979 0.000000 4 N 2.521289 5.875318 4.147535 0.000000 5 N 6.976453 8.471728 2.305480 4.733699 0.000000 6 N 5.982178 7.851094 4.129933 4.293057 2.385548 7 C 3.591358 1.409681 7.445002 4.592692 7.342080 8 C 2.822146 2.346492 6.817917 3.757496 7.176144 9 C 3.961957 7.174167 2.991642 1.498403 3.791809 10 C 8.190544 9.161128 4.733135 6.377533 2.430563 11 C 4.043541 4.921253 3.684214 2.528896 4.381060 12 C 6.895038 8.349287 3.533788 4.937952 1.336739 13 C 6.066039 8.040397 1.378198 3.658997 1.341122 14 C 1.748357 3.713684 5.790615 2.294331 6.215202 15 C 2.571905 4.674815 4.419564 1.401683 4.985631 16 C 4.836023 7.398620 2.455073 2.500062 2.398395 17 C 1.692424 6.016920 5.371164 1.328257 5.807691 18 C 4.879005 7.355344 3.670140 3.049876 2.702192 19 H 5.432422 0.969650 9.055715 6.531551 8.794672 20 H 7.600786 9.171344 1.014997 5.136987 2.375046 21 H 6.613770 8.929891 1.011564 4.113452 3.154503 22 H 3.294579 2.092416 7.924962 4.712873 7.672809 23 H 4.004649 2.093493 6.803322 4.437281 6.488351 24 H 2.919901 2.552511 7.706288 4.389240 8.183854 25 H 3.701798 2.545401 6.574543 4.108056 7.112166 26 H 4.165487 7.941580 3.693100 2.077672 4.449477 27 H 4.501053 7.428804 2.574842 2.085030 4.026201 28 H 8.126911 8.688832 5.473792 6.583200 3.212354 29 H 8.750276 10.048476 5.335029 6.950654 3.092926 30 H 8.866676 9.569306 4.669969 6.927052 2.521892 31 H 4.573810 5.106327 3.462457 2.971065 3.619261 32 H 4.668610 5.926261 2.964277 2.769504 4.204596 33 H 4.398091 4.299088 4.553850 3.403762 5.271777 34 H 2.471006 7.024453 5.713589 2.120263 6.118529 35 H 4.258776 7.156548 4.594789 2.894970 3.793358 6 7 8 9 10 6 N 0.000000 7 C 6.574848 0.000000 8 C 6.685536 1.539434 0.000000 9 C 3.779014 5.902137 5.123863 0.000000 10 C 2.431350 8.075279 8.347359 5.708938 0.000000 11 C 4.779417 3.959655 3.219047 3.022068 6.100271 12 C 1.350027 7.171379 7.238560 4.209504 1.500282 13 C 2.754031 6.868287 6.450751 2.569210 3.665339 14 C 5.651087 2.543882 1.499885 3.725331 7.545816 15 C 4.750313 3.492485 2.593711 2.562076 6.562566 16 C 2.410076 6.113534 5.666099 1.506230 4.205081 17 C 4.932111 4.714958 3.918566 2.468778 7.218230 18 C 1.328938 6.013139 5.875081 2.535448 3.636796 19 H 8.051458 1.954854 3.212367 7.795027 9.235784 20 H 4.576637 8.167984 7.613863 3.996794 4.653336 21 H 4.727334 7.843452 7.052757 2.830212 5.565307 22 H 6.572822 1.102490 2.174838 6.076288 8.243718 23 H 5.776186 1.101881 2.174189 5.569907 7.093427 24 H 7.629440 2.151038 1.095303 5.818822 9.388614 25 H 6.976265 2.150181 1.094620 5.307524 8.421211 26 H 4.195452 6.634482 5.829278 1.094332 6.246721 27 H 4.569248 6.267461 5.316049 1.091896 6.211529 28 H 2.667049 7.660899 8.127364 6.148569 1.094463 29 H 2.779780 8.909690 9.175398 6.186791 1.096639 30 H 3.341678 8.567213 8.793257 6.184319 1.090766 31 H 4.011888 4.108836 3.764296 3.240492 5.120177 32 H 5.041269 5.013431 4.125746 2.801625 6.242435 33 H 5.714078 3.601631 2.831123 4.065969 6.874159 34 H 5.111665 5.711481 4.966457 2.726105 7.476909 35 H 2.052912 5.764257 5.659099 2.755002 4.483159 11 12 13 14 15 11 C 0.000000 12 C 4.873129 0.000000 13 C 3.557453 2.300009 0.000000 14 C 2.568707 6.295079 5.358611 0.000000 15 C 1.497710 5.233207 4.046344 1.372044 0.000000 16 C 3.249856 2.704961 1.414919 4.407888 3.197678 17 C 3.693382 5.816710 4.792931 2.454888 2.293975 18 C 4.004286 2.269690 2.373210 4.670164 3.725976 19 H 5.579531 8.556550 8.493702 4.465716 5.375553 20 H 4.420543 3.708517 2.001135 6.678746 5.316571 21 H 4.036179 4.302320 2.062341 5.930112 4.575042 22 H 4.629670 7.348499 7.211786 2.802381 3.872575 23 H 3.518294 6.277662 6.158143 2.785359 3.327356 24 H 4.158590 8.249274 7.388337 2.144523 3.394369 25 H 2.900660 7.336200 6.390226 2.132071 2.777089 26 H 4.066693 4.765684 3.278250 4.356447 3.391254 27 H 2.894269 4.736689 2.695570 4.029430 2.787547 28 H 6.217038 2.141323 4.345349 7.462135 6.631037 29 H 6.976863 2.135774 4.253610 8.282455 7.307435 30 H 6.327985 2.145266 3.859698 8.062236 7.007139 31 H 1.095043 3.999394 3.076498 3.178292 2.150903 32 H 1.093931 4.962968 3.215130 3.370844 2.164438 33 H 1.091566 5.759693 4.549598 2.713171 2.131417 34 H 4.631717 6.075870 5.103557 3.524672 3.315311 35 H 4.372922 3.247666 3.380425 4.403294 3.717565 16 17 18 19 20 16 C 0.000000 17 C 3.483140 0.000000 18 C 1.396369 3.676245 0.000000 19 H 7.876167 6.655438 7.692612 0.000000 20 H 3.308877 6.370806 4.371521 9.674162 0.000000 21 H 2.740641 5.250763 4.065438 9.545359 1.689270 22 H 6.296442 4.557197 6.004084 2.355950 8.697856 23 H 5.529690 4.786188 5.369910 2.361450 7.454960 24 H 6.530085 4.294884 6.748185 3.451553 8.535671 25 H 5.817160 4.545292 6.210995 3.448779 7.293291 26 H 2.178968 2.495229 2.923778 8.565376 4.662617 27 H 2.165461 3.155249 3.440401 8.121537 3.572819 28 H 4.688238 7.348668 3.927725 8.659605 5.469424 29 H 4.698789 7.682748 4.012050 10.112852 5.248223 30 H 4.704119 7.891516 4.409999 9.657516 4.366573 31 H 2.944060 4.142553 3.488971 5.604983 4.083313 32 H 3.154151 4.033943 4.221764 6.620598 3.701390 33 H 4.333969 4.415105 5.022688 5.003235 5.183984 34 H 3.742599 1.081537 3.841431 7.630435 6.711894 35 H 2.160466 3.118705 1.091848 7.483958 5.373824 21 22 23 24 25 21 H 0.000000 22 H 8.289289 0.000000 23 H 7.315223 1.777752 0.000000 24 H 7.846771 2.503290 3.065440 0.000000 25 H 6.835127 3.065117 2.508276 1.753381 0.000000 26 H 3.326583 6.672366 6.392110 6.402508 6.126222 27 H 2.201358 6.595125 5.963177 5.982874 5.299399 28 H 6.339091 7.785140 6.646632 9.169384 8.247951 29 H 6.061386 8.984190 7.963293 10.186390 9.321952 30 H 5.561316 8.854718 7.552511 9.860963 8.736739 31 H 4.057059 4.734257 3.397105 4.806727 3.527479 32 H 3.181874 5.676644 4.609270 4.959255 3.718474 33 H 4.914388 4.465733 3.255672 3.738271 2.186453 34 H 5.479531 5.443015 5.778357 5.265156 5.618070 35 H 4.858761 5.570263 5.259098 6.426750 6.175225 26 27 28 29 30 26 H 0.000000 27 H 1.761023 0.000000 28 H 6.735740 6.726514 0.000000 29 H 6.560122 6.753267 1.758975 0.000000 30 H 6.797388 6.520324 1.792271 1.781218 0.000000 31 H 4.316374 3.310082 5.179757 6.047093 5.339372 32 H 3.827177 2.303896 6.537084 7.079594 6.362786 33 H 5.078998 3.849308 6.896874 7.814089 7.029725 34 H 2.294375 3.485629 7.678905 7.799038 8.207660 35 H 2.897889 3.810429 4.620121 4.754550 5.353830 31 32 33 34 35 31 H 0.000000 32 H 1.764372 0.000000 33 H 1.769304 1.767329 0.000000 34 H 5.016916 4.839942 5.426100 0.000000 35 H 4.008825 4.723089 5.346180 3.158450 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.812436 -1.416622 -1.128262 2 8 0 4.572976 2.744216 0.422462 3 7 0 -2.931597 -0.882925 2.143507 4 7 0 0.540740 -1.504123 -0.038016 5 7 0 -3.633346 0.645225 0.566311 6 7 0 -2.736873 0.757818 -1.641515 7 6 0 3.553943 1.959936 -0.155185 8 6 0 3.542296 0.648649 0.651195 9 6 0 -0.867553 -1.928967 0.247341 10 6 0 -4.471138 2.326557 -0.976046 11 6 0 0.556128 0.248690 1.784818 12 6 0 -3.557321 1.180477 -0.656225 13 6 0 -2.822282 -0.380263 0.864909 14 6 0 2.494672 -0.325433 0.200303 15 6 0 1.217544 -0.501358 0.669878 16 6 0 -1.873002 -0.853703 -0.071422 17 6 0 1.255178 -2.067905 -1.005485 18 6 0 -1.918554 -0.240312 -1.325026 19 1 0 4.631339 3.587827 -0.052023 20 1 0 -3.715528 -0.487113 2.652432 21 1 0 -2.836693 -1.880783 2.279647 22 1 0 3.748193 1.740994 -1.218112 23 1 0 2.565963 2.443669 -0.091621 24 1 0 4.538212 0.197266 0.587223 25 1 0 3.382519 0.896028 1.705457 26 1 0 -1.020923 -2.841517 -0.336862 27 1 0 -0.892015 -2.210302 1.302086 28 1 0 -3.906192 3.145677 -1.431816 29 1 0 -5.218365 2.008522 -1.713015 30 1 0 -4.982971 2.675713 -0.078333 31 1 0 -0.129645 1.009383 1.397287 32 1 0 -0.020945 -0.407909 2.442504 33 1 0 1.311361 0.752168 2.391159 34 1 0 0.872526 -2.861750 -1.632469 35 1 0 -1.241565 -0.565827 -2.117400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5868729 0.2041421 0.1851611 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.4138792367 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70581892 A.U. after 10 cycles Convg = 0.9328D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000229508 RMS 0.000048059 Step number 48 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.76D+00 RLast= 7.38D-02 DXMaxT set to 2.50D-01 Eigenvalues --- -0.00009 0.00000 0.00044 0.00197 0.00330 Eigenvalues --- 0.00643 0.00854 0.01137 0.01409 0.01462 Eigenvalues --- 0.01511 0.01790 0.01994 0.02049 0.02100 Eigenvalues --- 0.02247 0.02369 0.02523 0.02817 0.03306 Eigenvalues --- 0.03650 0.04092 0.04652 0.05420 0.05754 Eigenvalues --- 0.05963 0.06020 0.06831 0.07161 0.07454 Eigenvalues --- 0.07494 0.07743 0.09586 0.10421 0.11041 Eigenvalues --- 0.13065 0.13435 0.13676 0.15642 0.15841 Eigenvalues --- 0.15886 0.15997 0.16023 0.16046 0.16100 Eigenvalues --- 0.16162 0.16281 0.16342 0.16894 0.18571 Eigenvalues --- 0.21895 0.22500 0.22886 0.23244 0.23661 Eigenvalues --- 0.24430 0.24874 0.24993 0.25119 0.25828 Eigenvalues --- 0.26311 0.26937 0.28410 0.29540 0.31580 Eigenvalues --- 0.32492 0.34005 0.34269 0.34379 0.34410 Eigenvalues --- 0.34504 0.34527 0.34591 0.34661 0.34700 Eigenvalues --- 0.34724 0.34758 0.34788 0.34948 0.35548 Eigenvalues --- 0.35765 0.37163 0.40937 0.41446 0.41842 Eigenvalues --- 0.42763 0.44036 0.44802 0.47198 0.50579 Eigenvalues --- 0.50650 0.51389 0.52031 0.52900 0.54843 Eigenvalues --- 0.56619 0.61165 0.62387 0.641381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000100 Eigenvector: 1 R1 0.00549 R2 -0.00215 R3 0.00378 R4 0.00034 R5 0.01052 R6 0.00336 R7 0.00346 R8 0.01325 R9 0.00452 R10 0.00384 R11 0.00056 R12 0.00023 R13 -0.00095 R14 -0.00233 R15 0.00304 R16 -0.00276 R17 0.00024 R18 0.00106 R19 -0.00189 R20 0.00007 R21 0.00786 R22 -0.00378 R23 -0.00661 R24 0.00030 R25 -0.00011 R26 0.00033 R27 -0.00047 R28 0.00078 R29 0.00294 R30 -0.00195 R31 0.00269 R32 0.00059 R33 -0.00850 R34 -0.00201 R35 0.00109 R36 0.00133 A1 0.00002 A2 -0.00242 A3 -0.01717 A4 -0.02345 A5 -0.01894 A6 0.01408 A7 -0.01173 A8 -0.00232 A9 0.00118 A10 -0.00500 A11 0.00127 A12 0.00035 A13 -0.00293 A14 0.00042 A15 -0.00202 A16 0.00280 A17 -0.01336 A18 0.01439 A19 -0.01090 A20 0.00337 A21 0.00150 A22 0.00607 A23 -0.00458 A24 -0.01968 A25 0.01036 A26 -0.01624 A27 0.02607 A28 0.00341 A29 0.00005 A30 -0.00162 A31 0.00075 A32 0.00030 A33 0.00269 A34 -0.00224 A35 -0.01181 A36 0.00467 A37 0.00668 A38 -0.00198 A39 -0.00479 A40 0.00720 A41 0.00256 A42 -0.00180 A43 -0.00102 A44 -0.00244 A45 0.00698 A46 -0.00404 A47 -0.01515 A48 0.00012 A49 0.01459 A50 -0.00259 A51 0.00221 A52 0.00032 A53 0.04029 A54 -0.04068 A55 0.00060 A56 0.00003 A57 0.00267 A58 -0.00266 A59 0.00433 A60 0.00345 A61 -0.00795 D1 0.02303 D2 0.00630 D3 -0.00084 D4 -0.00603 D5 -0.21406 D6 -0.21555 D7 -0.21732 D8 0.02156 D9 0.03173 D10 -0.05558 D11 -0.04541 D12 -0.03460 D13 -0.07099 D14 -0.07131 D15 -0.00136 D16 -0.03775 D17 -0.03807 D18 0.03159 D19 0.04085 D20 0.00053 D21 0.00979 D22 -0.03510 D23 -0.02997 D24 -0.00488 D25 0.00024 D26 0.00185 D27 -0.01286 D28 0.01200 D29 0.00168 D30 -0.00054 D31 0.01407 D32 -0.00453 D33 0.00692 D34 -0.07933 D35 -0.07347 D36 -0.06455 D37 -0.07795 D38 -0.07209 D39 -0.06317 D40 -0.07550 D41 -0.06964 D42 -0.06072 D43 -0.03418 D44 -0.01362 D45 -0.04593 D46 -0.02537 D47 -0.05619 D48 -0.03563 D49 0.31184 D50 0.33161 D51 0.35230 D52 0.37206 D53 0.34042 D54 0.36018 D55 0.10150 D56 0.08806 D57 0.10092 D58 0.08748 D59 0.09756 D60 0.08411 D61 0.01276 D62 0.00198 D63 0.00514 D64 -0.00563 D65 0.02186 D66 0.01109 D67 0.00163 D68 -0.01664 D69 0.01237 D70 -0.00590 D71 -0.00998 D72 -0.00007 D73 -0.02914 D74 -0.01923 D75 -0.01090 D76 -0.02272 D77 0.00769 D78 -0.00412 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.46773 1.22129 -0.70069 -0.36080 0.26965 DIIS coeff's: 0.07504 -0.04124 -0.03558 -0.06369 0.16829 Cosine: 0.836 > 0.500 Length: 1.000 GDIIS step was calculated using 10 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.00490878 RMS(Int)= 0.00001594 Iteration 2 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30392 -0.00001 -0.00022 -0.00008 -0.00030 3.30362 R2 3.19822 0.00001 -0.00014 0.00010 -0.00004 3.19818 R3 2.66391 0.00001 0.00013 -0.00004 0.00009 2.66400 R4 1.83237 0.00000 0.00001 -0.00001 -0.00000 1.83237 R5 2.60442 -0.00015 -0.00002 -0.00014 -0.00016 2.60425 R6 1.91807 -0.00001 -0.00001 0.00001 -0.00000 1.91806 R7 1.91158 -0.00004 -0.00004 0.00000 -0.00004 1.91154 R8 2.83157 -0.00004 0.00010 0.00008 0.00018 2.83175 R9 2.64880 -0.00006 -0.00000 -0.00006 -0.00007 2.64873 R10 2.51004 -0.00002 0.00003 0.00004 0.00008 2.51012 R11 2.52607 -0.00008 0.00000 -0.00009 -0.00009 2.52598 R12 2.53435 0.00010 0.00005 0.00007 0.00012 2.53447 R13 2.55118 0.00009 0.00000 0.00012 0.00013 2.55131 R14 2.51133 -0.00004 0.00003 -0.00008 -0.00005 2.51128 R15 2.90911 0.00002 0.00005 -0.00006 -0.00001 2.90910 R16 2.08340 0.00000 -0.00001 -0.00001 -0.00002 2.08338 R17 2.08225 -0.00001 -0.00002 0.00000 -0.00001 2.08224 R18 2.83437 0.00002 0.00003 0.00001 0.00003 2.83441 R19 2.06982 -0.00000 0.00001 -0.00002 -0.00002 2.06981 R20 2.06853 -0.00001 -0.00008 0.00011 0.00002 2.06855 R21 2.84636 -0.00008 -0.00015 -0.00002 -0.00017 2.84619 R22 2.06799 0.00001 -0.00005 0.00002 -0.00004 2.06795 R23 2.06338 -0.00005 -0.00004 -0.00001 -0.00004 2.06334 R24 2.83512 0.00001 0.00003 -0.00000 0.00003 2.83515 R25 2.06823 0.00000 -0.00004 0.00000 -0.00003 2.06820 R26 2.07235 -0.00000 0.00006 -0.00002 0.00004 2.07239 R27 2.06125 -0.00001 -0.00000 -0.00000 -0.00000 2.06125 R28 2.83026 -0.00008 0.00001 -0.00006 -0.00005 2.83021 R29 2.06933 0.00007 0.00003 0.00011 0.00014 2.06947 R30 2.06723 -0.00003 -0.00015 -0.00001 -0.00016 2.06707 R31 2.06276 -0.00006 -0.00001 0.00002 0.00001 2.06277 R32 2.67381 0.00003 0.00008 -0.00009 -0.00001 2.67380 R33 2.59279 0.00007 0.00011 -0.00000 0.00011 2.59290 R34 2.63876 -0.00001 -0.00004 0.00005 0.00002 2.63877 R35 2.04381 -0.00000 0.00002 -0.00002 0.00001 2.04382 R36 2.06329 0.00002 0.00010 -0.00002 0.00007 2.06337 A1 1.58861 0.00003 0.00010 -0.00003 0.00007 1.58868 A2 1.90395 0.00002 0.00005 -0.00003 0.00001 1.90397 A3 1.96514 -0.00001 -0.00029 0.00031 0.00003 1.96517 A4 2.06826 0.00000 0.00001 0.00014 0.00015 2.06841 A5 1.97106 -0.00001 -0.00027 0.00032 0.00005 1.97111 A6 2.16575 -0.00015 0.00018 -0.00001 0.00017 2.16592 A7 2.12222 0.00012 -0.00028 0.00010 -0.00016 2.12205 A8 1.99521 0.00003 0.00008 -0.00009 -0.00001 1.99521 A9 2.06623 0.00001 -0.00000 0.00002 0.00002 2.06625 A10 2.02145 -0.00002 -0.00004 -0.00007 -0.00011 2.02134 A11 1.83871 0.00003 0.00002 0.00000 0.00002 1.83874 A12 1.95863 -0.00001 0.00002 -0.00002 -0.00000 1.95863 A13 1.96089 -0.00002 -0.00010 0.00002 -0.00008 1.96081 A14 1.91473 -0.00000 0.00012 -0.00011 0.00000 1.91474 A15 1.91447 -0.00000 -0.00004 0.00011 0.00007 1.91454 A16 1.87630 -0.00000 -0.00002 0.00001 -0.00001 1.87630 A17 1.98341 0.00001 0.00005 -0.00001 0.00005 1.98346 A18 1.88974 -0.00000 -0.00006 0.00010 0.00004 1.88978 A19 1.88926 -0.00001 0.00005 -0.00016 -0.00011 1.88915 A20 1.92825 -0.00000 0.00001 -0.00002 -0.00000 1.92825 A21 1.91171 0.00001 -0.00001 0.00006 0.00004 1.91176 A22 1.85679 -0.00001 -0.00005 0.00003 -0.00003 1.85676 A23 1.96565 -0.00021 0.00004 -0.00022 -0.00017 1.96548 A24 1.84054 0.00003 -0.00039 0.00031 -0.00007 1.84047 A25 1.85258 0.00009 0.00015 -0.00013 0.00003 1.85261 A26 1.97009 0.00015 0.00004 0.00012 0.00016 1.97024 A27 1.95348 -0.00004 0.00010 -0.00006 0.00004 1.95352 A28 1.87306 -0.00002 0.00003 -0.00002 0.00001 1.87307 A29 1.92420 -0.00000 0.00011 -0.00007 0.00004 1.92424 A30 1.91425 0.00000 -0.00002 -0.00003 -0.00005 1.91420 A31 1.93360 -0.00000 -0.00004 0.00006 0.00002 1.93362 A32 1.86389 -0.00001 -0.00007 0.00003 -0.00004 1.86384 A33 1.92343 0.00001 0.00023 -0.00003 0.00020 1.92363 A34 1.90306 0.00000 -0.00021 0.00004 -0.00016 1.90290 A35 1.94014 -0.00002 -0.00019 -0.00010 -0.00030 1.93984 A36 1.96052 -0.00000 0.00035 0.00011 0.00046 1.96099 A37 1.91660 0.00001 0.00000 -0.00004 -0.00004 1.91657 A38 1.87482 -0.00002 -0.00037 0.00006 -0.00031 1.87450 A39 1.88542 0.00004 0.00008 -0.00003 0.00005 1.88548 A40 1.88375 -0.00001 0.00011 0.00001 0.00012 1.88387 A41 2.18546 0.00003 0.00004 0.00003 0.00007 2.18553 A42 2.05579 0.00003 -0.00006 0.00009 0.00003 2.05582 A43 2.04176 -0.00005 0.00001 -0.00012 -0.00011 2.04165 A44 2.02359 -0.00004 -0.00017 0.00005 -0.00013 2.02346 A45 2.14731 0.00011 0.00025 0.00001 0.00026 2.14758 A46 2.11094 -0.00007 -0.00006 -0.00007 -0.00013 2.11081 A47 2.10229 -0.00006 -0.00026 0.00025 -0.00001 2.10228 A48 1.92754 -0.00005 0.00002 0.00001 0.00002 1.92756 A49 2.25304 0.00010 0.00022 -0.00025 -0.00002 2.25302 A50 2.11881 -0.00023 0.00009 0.00001 0.00011 2.11892 A51 1.94801 0.00002 -0.00011 0.00008 -0.00003 1.94798 A52 2.21634 0.00021 0.00000 -0.00009 -0.00009 2.21625 A53 2.14918 -0.00001 0.00036 -0.00016 0.00021 2.14939 A54 2.12393 -0.00004 -0.00039 0.00009 -0.00029 2.12364 A55 2.01001 0.00005 0.00002 0.00006 0.00008 2.01009 A56 1.96538 -0.00003 -0.00009 0.00003 -0.00006 1.96532 A57 2.17238 0.00002 0.00006 0.00000 0.00006 2.17244 A58 2.14539 0.00001 0.00003 -0.00003 -0.00001 2.14539 A59 2.16980 0.00000 0.00002 0.00002 0.00004 2.16984 A60 2.01849 0.00002 0.00004 0.00007 0.00012 2.01861 A61 2.09478 -0.00002 -0.00006 -0.00008 -0.00015 2.09463 D1 -3.12304 0.00001 0.00027 -0.00001 0.00026 -3.12278 D2 -0.00629 0.00000 -0.00028 0.00018 -0.00010 -0.00639 D3 0.00389 -0.00001 0.00018 -0.00019 -0.00002 0.00387 D4 -3.12874 -0.00000 0.00027 -0.00010 0.00017 -3.12857 D5 3.13538 -0.00000 0.00158 -0.00218 -0.00059 3.13479 D6 1.05264 -0.00001 0.00142 -0.00202 -0.00061 1.05203 D7 -1.06416 0.00000 0.00150 -0.00204 -0.00054 -1.06469 D8 0.14321 -0.00001 0.00055 -0.00043 0.00012 0.14333 D9 -3.05374 0.00001 0.00088 -0.00061 0.00028 -3.05346 D10 2.49817 -0.00003 -0.00020 0.00061 0.00041 2.49858 D11 -0.69878 -0.00001 0.00014 0.00043 0.00057 -0.69821 D12 1.17161 -0.00012 -0.00353 -0.00052 -0.00406 1.16756 D13 -2.95578 -0.00004 -0.00373 -0.00029 -0.00402 -2.95980 D14 -0.97175 -0.00001 -0.00379 -0.00023 -0.00402 -0.97577 D15 -1.97108 -0.00010 -0.00459 -0.00037 -0.00496 -1.97604 D16 0.18472 -0.00002 -0.00479 -0.00013 -0.00492 0.17980 D17 2.16875 0.00002 -0.00485 -0.00007 -0.00493 2.16382 D18 -0.01208 -0.00003 -0.00251 -0.00010 -0.00259 -0.01467 D19 3.13616 0.00000 -0.00119 0.00012 -0.00106 3.13509 D20 3.13054 -0.00005 -0.00151 -0.00024 -0.00175 3.12879 D21 -0.00441 -0.00002 -0.00019 -0.00002 -0.00022 -0.00463 D22 -3.14111 0.00000 0.00093 0.00002 0.00096 -3.14015 D23 -0.00832 -0.00001 0.00084 -0.00007 0.00077 -0.00755 D24 -0.00052 0.00002 -0.00003 0.00016 0.00014 -0.00038 D25 3.13227 0.00001 -0.00012 0.00007 -0.00005 3.13222 D26 0.02057 -0.00000 0.00024 -0.00034 -0.00010 0.02046 D27 3.14114 -0.00001 -0.00033 -0.00011 -0.00044 3.14070 D28 3.12862 0.00004 0.00035 0.00019 0.00054 3.12916 D29 0.04114 0.00001 0.00001 0.00036 0.00037 0.04151 D30 -0.04377 -0.00001 -0.00033 0.00010 -0.00023 -0.04400 D31 3.11869 -0.00000 0.00023 -0.00013 0.00010 3.11880 D32 0.00534 0.00002 0.00019 0.00011 0.00030 0.00563 D33 -3.11987 0.00000 -0.00004 -0.00014 -0.00018 -3.12005 D34 3.12396 0.00000 -0.00046 0.00015 -0.00031 3.12365 D35 -1.00992 -0.00000 -0.00045 0.00020 -0.00025 -1.01017 D36 0.99618 -0.00001 -0.00051 0.00020 -0.00032 0.99587 D37 -1.04755 0.00001 -0.00036 0.00006 -0.00030 -1.04784 D38 1.10177 0.00001 -0.00035 0.00011 -0.00024 1.10153 D39 3.10787 -0.00001 -0.00041 0.00011 -0.00031 3.10756 D40 1.00972 0.00000 -0.00033 0.00007 -0.00026 1.00946 D41 -3.12415 0.00000 -0.00032 0.00012 -0.00020 -3.12435 D42 -1.11805 -0.00001 -0.00039 0.00012 -0.00027 -1.11832 D43 1.48073 -0.00000 0.00016 0.00166 0.00181 1.48254 D44 -1.63087 0.00001 0.00082 0.00142 0.00224 -1.62862 D45 -0.64735 -0.00000 0.00019 0.00154 0.00173 -0.64562 D46 2.52424 0.00001 0.00085 0.00131 0.00216 2.52640 D47 -2.68720 -0.00000 0.00025 0.00149 0.00174 -2.68546 D48 0.48439 0.00001 0.00092 0.00125 0.00217 0.48656 D49 -2.19451 0.00002 0.00261 -0.00006 0.00255 -2.19196 D50 0.93411 0.00001 0.00269 -0.00041 0.00228 0.93639 D51 2.00671 0.00003 0.00306 -0.00040 0.00265 2.00936 D52 -1.14785 0.00001 0.00313 -0.00075 0.00238 -1.14547 D53 -0.10877 -0.00003 0.00292 -0.00042 0.00249 -0.10627 D54 3.01986 -0.00005 0.00300 -0.00077 0.00222 3.02208 D55 2.29280 0.00001 0.00271 0.00026 0.00297 2.29577 D56 -0.86806 0.00000 0.00219 0.00048 0.00267 -0.86539 D57 -1.94275 0.00000 0.00267 0.00024 0.00291 -1.93984 D58 1.17957 -0.00001 0.00215 0.00045 0.00261 1.18218 D59 0.15893 0.00001 0.00238 0.00031 0.00269 0.16162 D60 -3.00193 -0.00000 0.00186 0.00052 0.00238 -2.99955 D61 -1.35271 0.00005 -0.00818 -0.00111 -0.00929 -1.36200 D62 1.78116 0.00000 -0.00971 -0.00137 -0.01107 1.77009 D63 0.74866 0.00000 -0.00855 -0.00103 -0.00958 0.73908 D64 -2.40066 -0.00004 -0.01007 -0.00129 -0.01136 -2.41202 D65 2.84508 0.00000 -0.00817 -0.00098 -0.00914 2.83594 D66 -0.30424 -0.00004 -0.00969 -0.00123 -0.01093 -0.31516 D67 -0.02688 -0.00004 -0.00041 -0.00032 -0.00072 -0.02760 D68 3.12690 -0.00003 -0.00048 0.00001 -0.00046 3.12644 D69 3.05667 -0.00001 -0.00006 -0.00050 -0.00055 3.05612 D70 -0.07273 -0.00000 -0.00012 -0.00017 -0.00029 -0.07303 D71 0.00708 0.00001 0.00031 -0.00012 0.00019 0.00728 D72 -3.12741 0.00005 0.00170 0.00011 0.00183 -3.12559 D73 3.12108 -0.00000 -0.00030 0.00010 -0.00021 3.12087 D74 -0.01342 0.00003 0.00109 0.00033 0.00143 -0.01199 D75 -3.08003 0.00000 -0.00006 0.00026 0.00020 -3.07983 D76 0.04450 0.00001 0.00019 0.00051 0.00070 0.04520 D77 0.04957 -0.00001 0.00002 -0.00007 -0.00005 0.04952 D78 -3.10909 0.00000 0.00027 0.00019 0.00045 -3.10864 Item Value Threshold Converged? Maximum Force 0.000230 0.002500 YES RMS Force 0.000048 0.001667 YES Maximum Displacement 0.033418 0.010000 NO RMS Displacement 0.004909 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.777482 0.000000 3 N 6.630721 8.507340 0.000000 4 N 2.521255 5.874997 4.146557 0.000000 5 N 6.976856 8.466046 2.305368 4.732621 0.000000 6 N 5.985727 7.847726 4.129970 4.293132 2.385612 7 C 3.592354 1.409727 7.442060 4.592215 7.337518 8 C 2.822014 2.346542 6.814695 3.757499 7.171750 9 C 3.961968 7.173935 2.992117 1.498497 3.791795 10 C 8.192695 9.154651 4.733018 6.376826 2.430559 11 C 4.043396 4.919185 3.680151 2.528916 4.371470 12 C 6.896948 8.343930 3.533660 4.937276 1.336692 13 C 6.066026 8.036461 1.378112 3.658047 1.341185 14 C 1.748199 3.713771 5.788114 2.294325 6.212286 15 C 2.571831 4.674219 4.416930 1.401647 4.981434 16 C 4.837348 7.396679 2.455169 2.499921 2.398358 17 C 1.692402 6.017174 5.370921 1.328297 5.809143 18 C 4.882543 7.353578 3.670201 3.050343 2.702182 19 H 5.433418 0.969650 9.052529 6.531114 8.789275 20 H 7.599373 9.166689 1.014996 5.135894 2.374890 21 H 6.612547 8.927392 1.011544 4.112916 3.154547 22 H 3.296229 2.092445 7.922884 4.712463 7.669756 23 H 4.005830 2.093471 6.800469 4.436482 6.483306 24 H 2.919242 2.552705 7.703087 4.389459 8.179844 25 H 3.701370 2.545207 6.570675 4.108300 7.106588 26 H 4.165065 7.940963 3.695029 2.077685 4.450257 27 H 4.500000 7.430127 2.575313 2.085117 4.026351 28 H 8.129134 8.683128 5.474876 6.582591 3.213191 29 H 8.754552 10.044037 5.333403 6.950815 3.091830 30 H 8.866971 9.559786 4.670136 6.925500 2.522138 31 H 4.571345 5.094281 3.472739 2.974636 3.618805 32 H 4.670228 5.927811 2.947758 2.767132 4.181342 33 H 4.398560 4.302561 4.546335 3.402758 5.263339 34 H 2.471025 7.024852 5.714345 2.120298 6.122035 35 H 4.264283 7.156910 4.594823 2.896324 3.793393 6 7 8 9 10 6 N 0.000000 7 C 6.572254 0.000000 8 C 6.683654 1.539429 0.000000 9 C 3.778772 5.901770 5.124061 0.000000 10 C 2.431338 8.070335 8.342975 5.708764 0.000000 11 C 4.770612 3.956976 3.218964 3.022435 6.089209 12 C 1.350093 7.167148 7.234812 4.209312 1.500297 13 C 2.754164 6.865060 6.447544 2.569270 3.665403 14 C 5.650504 2.543930 1.499904 3.725487 7.543396 15 C 4.747531 3.491607 2.593765 2.562245 6.558318 16 C 2.410083 6.111916 5.664848 1.506138 4.205022 17 C 4.935884 4.715211 3.918536 2.468782 7.221051 18 C 1.328910 6.011782 5.874420 2.535168 3.636731 19 H 8.047965 1.954903 3.212410 7.794678 9.229333 20 H 4.576572 8.164300 7.609849 3.997245 4.653106 21 H 4.727418 7.841416 7.050581 2.830883 5.565264 22 H 6.571614 1.102480 2.174830 6.075940 8.240672 23 H 5.772506 1.101875 2.174232 5.569194 7.087607 24 H 7.628225 2.151058 1.095295 5.819227 9.384771 25 H 6.973418 2.150104 1.094631 5.308032 8.415334 26 H 4.194630 6.633476 5.829464 1.094313 6.246653 27 H 4.569260 6.268540 5.317287 1.091872 6.211662 28 H 2.666078 7.656571 8.123717 6.148444 1.094446 29 H 2.780785 8.906746 9.172791 6.186521 1.096659 30 H 3.341582 8.559671 8.786365 6.184208 1.090765 31 H 4.006129 4.096831 3.757027 3.249054 5.112939 32 H 5.021167 5.013111 4.130196 2.795710 6.218814 33 H 5.709499 3.605030 2.833872 4.064280 6.866648 34 H 5.117680 5.711905 4.966426 2.726006 7.482308 35 H 2.052994 5.764812 5.660514 2.754491 4.483228 11 12 13 14 15 11 C 0.000000 12 C 4.862859 0.000000 13 C 3.550462 2.300039 0.000000 14 C 2.568679 6.292928 5.356322 0.000000 15 C 1.497683 5.229244 4.043063 1.372102 0.000000 16 C 3.244811 2.704883 1.414915 4.407221 3.195763 17 C 3.693398 5.819327 4.793819 2.454844 2.293973 18 C 3.997733 2.269646 2.373274 4.670396 3.724183 19 H 5.576816 8.551275 8.490069 4.465809 5.374781 20 H 4.415540 3.708299 2.001078 6.675756 5.313487 21 H 4.034828 4.302296 2.062338 5.928364 4.573525 22 H 4.626802 7.345897 7.209636 2.802565 3.871693 23 H 3.514078 6.272585 6.154623 2.785362 3.325964 24 H 4.159533 8.246080 7.385412 2.144529 3.394823 25 H 2.901769 7.331230 6.386246 2.132128 2.777573 26 H 4.067589 4.765650 3.279257 4.356522 3.391560 27 H 2.898800 4.736735 2.695627 4.030130 2.789237 28 H 6.206925 2.141349 4.346136 7.460246 6.627388 29 H 6.966444 2.135766 4.252736 8.281635 7.304196 30 H 6.315530 2.145291 3.859960 8.057840 7.001460 31 H 1.095118 3.994373 3.081430 3.174284 2.150725 32 H 1.093845 4.939990 3.194409 3.373552 2.164673 33 H 1.091569 5.752602 4.542374 2.714436 2.131369 34 H 4.631755 6.080826 5.105945 3.524628 3.315306 35 H 4.368368 3.247739 3.380453 4.405393 3.717345 16 17 18 19 20 16 C 0.000000 17 C 3.485006 0.000000 18 C 1.396378 3.680051 0.000000 19 H 7.874273 6.655740 7.690695 0.000000 20 H 3.308921 6.370606 4.371495 9.670032 0.000000 21 H 2.740798 5.250400 4.065555 9.543191 1.689281 22 H 6.295552 4.557740 6.003700 2.355783 8.695241 23 H 5.527545 4.786438 5.367588 2.361615 7.451414 24 H 6.529215 4.294729 6.748130 3.451581 8.531647 25 H 5.815517 4.545246 6.209718 3.448744 7.288379 26 H 2.178981 2.494655 2.922673 8.564316 4.664620 27 H 2.165390 3.153742 3.440302 8.122924 3.573311 28 H 4.688297 7.351232 3.927073 8.653832 5.470670 29 H 4.698579 7.687142 4.012639 10.108480 5.246018 30 H 4.704100 7.893204 4.409874 9.648037 4.366804 31 H 2.948164 4.144155 3.486768 5.591782 4.092172 32 H 3.137858 4.033077 4.204914 6.620457 3.684357 33 H 4.329741 4.414569 5.019461 5.007084 5.175452 34 H 3.745668 1.081540 3.847020 7.630935 6.712910 35 H 2.160416 3.123896 1.091887 7.483973 5.373783 21 22 23 24 25 21 H 0.000000 22 H 8.287867 0.000000 23 H 7.313210 1.777734 0.000000 24 H 7.844628 2.503224 3.065483 0.000000 25 H 6.832583 3.065056 2.508346 1.753365 0.000000 26 H 3.329169 6.671056 6.390493 6.403139 6.127047 27 H 2.201376 6.595908 5.964330 5.983924 5.301285 28 H 6.339957 7.782331 6.641578 9.166115 8.243193 29 H 6.059832 8.983441 7.959237 10.184535 9.317548 30 H 5.561787 8.849267 7.544250 9.854516 8.728139 31 H 4.069353 4.722408 3.383153 4.800554 3.521756 32 H 3.171290 5.675441 4.605410 4.966209 3.725155 33 H 4.908103 4.468933 3.259171 3.740690 2.189419 34 H 5.479775 5.443803 5.778835 5.264923 5.617970 35 H 4.858767 5.571588 5.258504 6.428840 6.176129 26 27 28 29 30 26 H 0.000000 27 H 1.760997 0.000000 28 H 6.734915 6.727357 0.000000 29 H 6.560019 6.752603 1.758949 0.000000 30 H 6.798023 6.520584 1.792379 1.781130 0.000000 31 H 4.323877 3.324510 5.171148 6.040774 5.331840 32 H 3.823899 2.304161 6.515375 7.056060 6.337879 33 H 5.077786 3.848904 6.891729 7.807118 7.019609 34 H 2.293330 3.483118 7.683642 7.806194 8.212195 35 H 2.895565 3.810108 4.619303 4.755647 5.353768 31 32 33 34 35 31 H 0.000000 32 H 1.764161 0.000000 33 H 1.769402 1.767341 0.000000 34 H 5.019715 4.838282 5.425254 0.000000 35 H 4.006286 4.710145 5.345382 3.165184 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.815428 -1.419821 -1.122664 2 8 0 4.568366 2.748017 0.420279 3 7 0 -2.929838 -0.882584 2.143795 4 7 0 0.541221 -1.504992 -0.037557 5 7 0 -3.631131 0.645443 0.566441 6 7 0 -2.736650 0.755782 -1.642376 7 6 0 3.551082 1.961255 -0.157187 8 6 0 3.540110 0.651494 0.651668 9 6 0 -0.867214 -1.930614 0.246433 10 6 0 -4.469268 2.326120 -0.976435 11 6 0 0.550864 0.255210 1.778211 12 6 0 -3.555814 1.179764 -0.656495 13 6 0 -2.820708 -0.380646 0.864990 14 6 0 2.494079 -0.324703 0.201591 15 6 0 1.215833 -0.499621 0.668661 16 6 0 -1.872539 -0.855230 -0.071882 17 6 0 1.258216 -2.071479 -1.001602 18 6 0 -1.918717 -0.242617 -1.325853 19 1 0 4.626592 3.590580 -0.056080 20 1 0 -3.713241 -0.485958 2.652896 21 1 0 -2.835393 -1.880380 2.280554 22 1 0 3.746980 1.740554 -1.219438 23 1 0 2.562434 2.443891 -0.095825 24 1 0 4.536604 0.201135 0.589654 25 1 0 3.378964 0.900807 1.705277 26 1 0 -1.019822 -2.842581 -0.338842 27 1 0 -0.892319 -2.213065 1.300841 28 1 0 -3.904800 3.143420 -1.436011 29 1 0 -5.219077 2.007062 -1.710362 30 1 0 -4.978163 2.677987 -0.078112 31 1 0 -0.126127 1.020859 1.384830 32 1 0 -0.036644 -0.396670 2.431190 33 1 0 1.304812 0.753261 2.390608 34 1 0 0.877453 -2.867568 -1.626896 35 1 0 -1.242786 -0.569487 -2.118626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5866835 0.2043449 0.1852007 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.5691720085 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70582093 A.U. after 10 cycles Convg = 0.4338D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000117237 RMS 0.000025581 Step number 49 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 2.97D-02 DXMaxT set to 2.50D-01 Eigenvalues --- -0.00014 0.00000 0.00036 0.00191 0.00343 Eigenvalues --- 0.00660 0.00863 0.01141 0.01370 0.01462 Eigenvalues --- 0.01519 0.01762 0.01973 0.02042 0.02073 Eigenvalues --- 0.02251 0.02323 0.02536 0.02848 0.03307 Eigenvalues --- 0.03670 0.04092 0.04666 0.05412 0.05755 Eigenvalues --- 0.05941 0.05976 0.06644 0.07148 0.07419 Eigenvalues --- 0.07493 0.07738 0.09581 0.10429 0.11060 Eigenvalues --- 0.12634 0.13186 0.13638 0.15434 0.15817 Eigenvalues --- 0.15878 0.15971 0.16018 0.16042 0.16104 Eigenvalues --- 0.16132 0.16269 0.16324 0.16900 0.18296 Eigenvalues --- 0.21623 0.22414 0.22874 0.23234 0.23494 Eigenvalues --- 0.24341 0.24512 0.24904 0.25097 0.25755 Eigenvalues --- 0.26086 0.26964 0.28160 0.29037 0.31322 Eigenvalues --- 0.32526 0.34012 0.34214 0.34291 0.34404 Eigenvalues --- 0.34502 0.34527 0.34553 0.34659 0.34696 Eigenvalues --- 0.34707 0.34739 0.34761 0.35028 0.35155 Eigenvalues --- 0.35748 0.36221 0.40105 0.41045 0.41587 Eigenvalues --- 0.42613 0.44043 0.44802 0.45321 0.50426 Eigenvalues --- 0.51022 0.51409 0.51538 0.52067 0.53106 Eigenvalues --- 0.55432 0.61158 0.62275 0.628741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000142 Eigenvector: 1 R1 0.00856 R2 -0.00223 R3 0.00363 R4 0.00030 R5 0.00431 R6 0.00264 R7 0.00197 R8 0.01390 R9 0.00681 R10 0.00299 R11 -0.00359 R12 0.00464 R13 0.00255 R14 -0.00431 R15 0.00417 R16 -0.00170 R17 -0.00054 R18 0.00007 R19 -0.00120 R20 -0.00143 R21 0.00859 R22 -0.00356 R23 -0.00775 R24 0.00069 R25 0.00061 R26 -0.00018 R27 -0.00081 R28 -0.00215 R29 0.00399 R30 -0.00008 R31 0.00059 R32 0.00137 R33 -0.00897 R34 -0.00204 R35 0.00150 R36 0.00176 A1 0.00057 A2 -0.00168 A3 -0.01660 A4 -0.02006 A5 -0.01686 A6 0.01112 A7 -0.00903 A8 -0.00201 A9 0.00187 A10 -0.00707 A11 0.00221 A12 -0.00034 A13 -0.00166 A14 -0.00087 A15 -0.00082 A16 0.00141 A17 -0.01290 A18 0.01287 A19 -0.00835 A20 0.00206 A21 0.00403 A22 0.00316 A23 -0.01148 A24 -0.02191 A25 0.01320 A26 -0.00557 A27 0.01758 A28 0.00793 A29 -0.00163 A30 -0.00065 A31 0.00108 A32 -0.00137 A33 0.00148 A34 0.00102 A35 -0.01477 A36 -0.00165 A37 0.01227 A38 0.00097 A39 -0.00020 A40 0.00364 A41 0.00417 A42 0.00028 A43 -0.00471 A44 -0.00402 A45 0.01240 A46 -0.00751 A47 -0.02279 A48 -0.00103 A49 0.02352 A50 -0.01622 A51 0.00260 A52 0.01354 A53 0.03811 A54 -0.03998 A55 0.00214 A56 -0.00005 A57 0.00270 A58 -0.00255 A59 0.00524 A60 0.00486 A61 -0.01018 D1 0.01946 D2 0.00850 D3 -0.00177 D4 -0.01424 D5 -0.11825 D6 -0.11839 D7 -0.11877 D8 0.01358 D9 0.03103 D10 -0.05576 D11 -0.03832 D12 -0.01513 D13 -0.04399 D14 -0.03898 D15 0.03647 D16 0.00761 D17 0.01261 D18 0.05096 D19 0.06030 D20 0.00274 D21 0.01208 D22 -0.05236 D23 -0.04008 D24 -0.00546 D25 0.00682 D26 0.00215 D27 -0.01292 D28 0.03032 D29 0.01259 D30 -0.01120 D31 0.00370 D32 0.00553 D33 0.01164 D34 -0.07022 D35 -0.06685 D36 -0.06081 D37 -0.06981 D38 -0.06644 D39 -0.06040 D40 -0.06910 D41 -0.06572 D42 -0.05969 D43 -0.09651 D44 -0.08269 D45 -0.10563 D46 -0.09181 D47 -0.11310 D48 -0.09928 D49 0.28773 D50 0.31299 D51 0.32842 D52 0.35368 D53 0.30915 D54 0.33441 D55 0.06408 D56 0.05037 D57 0.06105 D58 0.04735 D59 0.06259 D60 0.04888 D61 0.18342 D62 0.17246 D63 0.17314 D64 0.16218 D65 0.18506 D66 0.17410 D67 -0.01193 D68 -0.03536 D69 0.00652 D70 -0.01691 D71 -0.01286 D72 -0.00270 D73 -0.02594 D74 -0.01578 D75 -0.01577 D76 -0.02199 D77 0.00789 D78 0.00167 Cosine: -0.471 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.65540 -0.73466 0.26573 -0.31128 0.12710 DIIS coeff's: 0.05157 0.00908 -0.10241 0.01335 0.01831 DIIS coeff's: 0.00780 Cosine: 0.874 > 0.500 Length: 1.265 GDIIS step was calculated using 11 of the last 49 vectors. Iteration 1 RMS(Cart)= 0.00566663 RMS(Int)= 0.00001978 Iteration 2 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30362 0.00003 -0.00021 0.00011 -0.00010 3.30351 R2 3.19818 0.00001 -0.00005 0.00003 -0.00002 3.19816 R3 2.66400 -0.00001 0.00007 -0.00008 -0.00001 2.66399 R4 1.83237 0.00000 0.00000 -0.00001 -0.00001 1.83237 R5 2.60425 -0.00008 -0.00002 -0.00001 -0.00004 2.60422 R6 1.91806 -0.00001 0.00002 0.00001 0.00002 1.91809 R7 1.91154 -0.00002 -0.00000 0.00002 0.00001 1.91155 R8 2.83175 -0.00002 0.00023 0.00002 0.00025 2.83200 R9 2.64873 -0.00001 -0.00002 0.00002 0.00000 2.64873 R10 2.51012 -0.00002 0.00008 -0.00005 0.00003 2.51015 R11 2.52598 -0.00006 -0.00004 -0.00005 -0.00009 2.52589 R12 2.53447 0.00007 0.00009 0.00004 0.00012 2.53460 R13 2.55131 0.00006 0.00008 0.00007 0.00014 2.55145 R14 2.51128 -0.00003 -0.00004 -0.00003 -0.00007 2.51121 R15 2.90910 0.00002 0.00002 0.00001 0.00002 2.90912 R16 2.08338 0.00000 -0.00002 0.00002 -0.00000 2.08338 R17 2.08224 -0.00000 -0.00002 0.00001 -0.00001 2.08223 R18 2.83441 0.00000 0.00003 -0.00004 -0.00002 2.83439 R19 2.06981 -0.00000 -0.00002 0.00000 -0.00002 2.06979 R20 2.06855 0.00000 0.00003 0.00001 0.00004 2.06859 R21 2.84619 -0.00004 -0.00015 -0.00005 -0.00020 2.84599 R22 2.06795 0.00000 -0.00005 0.00001 -0.00004 2.06792 R23 2.06334 -0.00002 -0.00006 0.00004 -0.00002 2.06332 R24 2.83515 -0.00000 0.00002 -0.00002 0.00000 2.83515 R25 2.06820 0.00000 -0.00003 -0.00001 -0.00004 2.06816 R26 2.07239 -0.00000 0.00004 -0.00001 0.00003 2.07241 R27 2.06125 -0.00000 -0.00001 0.00001 0.00000 2.06125 R28 2.83021 -0.00004 -0.00000 -0.00001 -0.00002 2.83019 R29 2.06947 0.00003 0.00014 -0.00001 0.00012 2.06960 R30 2.06707 -0.00001 -0.00017 0.00002 -0.00015 2.06692 R31 2.06277 -0.00002 0.00006 -0.00002 0.00004 2.06281 R32 2.67380 0.00000 -0.00003 -0.00007 -0.00010 2.67370 R33 2.59290 0.00001 0.00002 0.00003 0.00005 2.59295 R34 2.63877 -0.00000 -0.00001 0.00006 0.00005 2.63882 R35 2.04382 -0.00001 0.00000 -0.00002 -0.00002 2.04380 R36 2.06337 -0.00001 0.00005 -0.00003 0.00002 2.06338 A1 1.58868 0.00001 0.00007 -0.00007 -0.00000 1.58868 A2 1.90397 0.00001 0.00003 -0.00003 -0.00000 1.90396 A3 1.96517 -0.00000 -0.00020 0.00001 -0.00019 1.96498 A4 2.06841 -0.00001 -0.00017 -0.00010 -0.00027 2.06814 A5 1.97111 -0.00000 -0.00020 -0.00003 -0.00024 1.97087 A6 2.16592 -0.00011 0.00020 -0.00009 0.00010 2.16603 A7 2.12205 0.00008 -0.00021 0.00010 -0.00011 2.12194 A8 1.99521 0.00002 0.00001 -0.00000 0.00001 1.99522 A9 2.06625 0.00001 0.00003 0.00000 0.00003 2.06628 A10 2.02134 -0.00000 -0.00008 0.00003 -0.00005 2.02129 A11 1.83874 0.00002 0.00006 -0.00003 0.00003 1.83877 A12 1.95863 -0.00000 -0.00003 0.00008 0.00005 1.95868 A13 1.96081 -0.00001 -0.00008 0.00003 -0.00005 1.96076 A14 1.91474 -0.00000 -0.00002 0.00001 -0.00001 1.91473 A15 1.91454 -0.00000 0.00008 -0.00010 -0.00002 1.91451 A16 1.87630 0.00000 -0.00001 0.00000 -0.00000 1.87630 A17 1.98346 0.00000 -0.00000 -0.00002 -0.00002 1.98344 A18 1.88978 -0.00001 0.00002 -0.00004 -0.00002 1.88976 A19 1.88915 0.00000 -0.00010 0.00005 -0.00005 1.88910 A20 1.92825 0.00000 0.00000 0.00006 0.00006 1.92831 A21 1.91176 0.00000 0.00005 -0.00006 -0.00001 1.91175 A22 1.85676 -0.00000 0.00003 0.00000 0.00003 1.85679 A23 1.96548 -0.00012 -0.00014 -0.00000 -0.00014 1.96534 A24 1.84047 0.00001 -0.00020 -0.00002 -0.00022 1.84025 A25 1.85261 0.00004 0.00009 -0.00010 -0.00001 1.85261 A26 1.97024 0.00008 0.00001 0.00012 0.00013 1.97037 A27 1.95352 -0.00001 0.00024 -0.00007 0.00018 1.95369 A28 1.87307 -0.00001 -0.00001 0.00005 0.00004 1.87312 A29 1.92424 -0.00000 0.00004 -0.00000 0.00004 1.92427 A30 1.91420 -0.00000 -0.00006 -0.00006 -0.00011 1.91409 A31 1.93362 0.00000 0.00002 0.00003 0.00005 1.93366 A32 1.86384 0.00000 -0.00002 0.00003 0.00001 1.86386 A33 1.92363 0.00000 0.00020 -0.00001 0.00019 1.92381 A34 1.90290 0.00000 -0.00018 0.00001 -0.00017 1.90272 A35 1.93984 -0.00001 -0.00032 0.00002 -0.00030 1.93954 A36 1.96099 -0.00000 0.00053 0.00001 0.00054 1.96153 A37 1.91657 0.00001 -0.00000 -0.00001 -0.00001 1.91655 A38 1.87450 -0.00001 -0.00036 0.00001 -0.00035 1.87415 A39 1.88548 0.00002 0.00000 0.00003 0.00003 1.88551 A40 1.88387 -0.00001 0.00015 -0.00006 0.00009 1.88396 A41 2.18553 0.00001 0.00004 -0.00002 0.00002 2.18556 A42 2.05582 0.00002 0.00003 0.00005 0.00007 2.05589 A43 2.04165 -0.00003 -0.00007 -0.00003 -0.00010 2.04155 A44 2.02346 -0.00001 -0.00009 0.00005 -0.00003 2.02343 A45 2.14758 0.00005 0.00019 -0.00006 0.00013 2.14770 A46 2.11081 -0.00003 -0.00010 0.00000 -0.00010 2.11071 A47 2.10228 -0.00002 -0.00000 0.00003 0.00003 2.10230 A48 1.92756 -0.00002 0.00003 0.00002 0.00005 1.92761 A49 2.25302 0.00004 -0.00004 -0.00005 -0.00008 2.25293 A50 2.11892 -0.00010 0.00025 0.00003 0.00028 2.11919 A51 1.94798 0.00001 -0.00003 -0.00002 -0.00006 1.94792 A52 2.21625 0.00010 -0.00022 -0.00000 -0.00023 2.21603 A53 2.14939 -0.00001 0.00038 -0.00016 0.00023 2.14962 A54 2.12364 -0.00002 -0.00045 0.00012 -0.00033 2.12331 A55 2.01009 0.00003 0.00006 0.00003 0.00009 2.01018 A56 1.96532 -0.00001 -0.00007 0.00007 -0.00000 1.96532 A57 2.17244 0.00001 0.00006 -0.00005 0.00001 2.17246 A58 2.14539 0.00000 0.00001 -0.00002 -0.00001 2.14537 A59 2.16984 -0.00000 0.00004 -0.00006 -0.00002 2.16982 A60 2.01861 0.00001 0.00014 0.00003 0.00016 2.01877 A61 2.09463 -0.00001 -0.00017 0.00002 -0.00015 2.09448 D1 -3.12278 0.00001 0.00033 -0.00008 0.00025 -3.12253 D2 -0.00639 0.00001 -0.00003 0.00008 0.00006 -0.00634 D3 0.00387 -0.00001 -0.00007 -0.00005 -0.00013 0.00374 D4 -3.12857 -0.00000 0.00012 0.00003 0.00015 -3.12842 D5 3.13479 -0.00000 -0.00001 -0.00075 -0.00076 3.13403 D6 1.05203 -0.00001 -0.00001 -0.00079 -0.00080 1.05123 D7 -1.06469 -0.00000 0.00007 -0.00087 -0.00080 -1.06549 D8 0.14333 -0.00001 0.00031 -0.00043 -0.00012 0.14321 D9 -3.05346 0.00000 0.00043 -0.00058 -0.00016 -3.05362 D10 2.49858 -0.00002 -0.00045 -0.00058 -0.00103 2.49755 D11 -0.69821 -0.00001 -0.00033 -0.00074 -0.00107 -0.69927 D12 1.16756 -0.00006 -0.00427 -0.00026 -0.00453 1.16303 D13 -2.95980 -0.00002 -0.00448 -0.00012 -0.00461 -2.96440 D14 -0.97577 -0.00001 -0.00454 -0.00011 -0.00466 -0.98043 D15 -1.97604 -0.00005 -0.00523 -0.00032 -0.00555 -1.98159 D16 0.17980 -0.00001 -0.00545 -0.00018 -0.00563 0.17417 D17 2.16382 0.00001 -0.00551 -0.00017 -0.00568 2.15814 D18 -0.01467 -0.00001 -0.00243 0.00003 -0.00240 -0.01707 D19 3.13509 0.00000 -0.00107 -0.00000 -0.00108 3.13402 D20 3.12879 -0.00002 -0.00153 0.00008 -0.00145 3.12735 D21 -0.00463 -0.00001 -0.00017 0.00005 -0.00012 -0.00475 D22 -3.14015 0.00000 0.00103 0.00006 0.00109 -3.13906 D23 -0.00755 -0.00001 0.00084 -0.00002 0.00082 -0.00673 D24 -0.00038 0.00001 0.00016 0.00001 0.00017 -0.00021 D25 3.13222 0.00000 -0.00003 -0.00007 -0.00011 3.13212 D26 0.02046 -0.00000 -0.00005 0.00011 0.00006 0.02053 D27 3.14070 -0.00000 -0.00047 0.00032 -0.00015 3.14055 D28 3.12916 0.00001 0.00034 -0.00019 0.00014 3.12930 D29 0.04151 0.00000 0.00021 -0.00004 0.00017 0.04168 D30 -0.04400 -0.00000 -0.00018 -0.00001 -0.00018 -0.04418 D31 3.11880 -0.00000 0.00024 -0.00022 0.00003 3.11882 D32 0.00563 0.00001 0.00025 -0.00018 0.00007 0.00570 D33 -3.12005 0.00001 -0.00009 0.00033 0.00024 -3.11981 D34 3.12365 -0.00000 -0.00036 -0.00036 -0.00072 3.12293 D35 -1.01017 -0.00000 -0.00035 -0.00032 -0.00067 -1.01084 D36 0.99587 -0.00001 -0.00036 -0.00031 -0.00067 0.99520 D37 -1.04784 0.00000 -0.00037 -0.00027 -0.00064 -1.04848 D38 1.10153 0.00000 -0.00036 -0.00023 -0.00059 1.10094 D39 3.10756 -0.00000 -0.00037 -0.00022 -0.00059 3.10698 D40 1.00946 0.00000 -0.00034 -0.00032 -0.00066 1.00880 D41 -3.12435 -0.00000 -0.00033 -0.00028 -0.00061 -3.12496 D42 -1.11832 -0.00001 -0.00034 -0.00027 -0.00061 -1.11892 D43 1.48254 -0.00000 0.00151 0.00027 0.00178 1.48432 D44 -1.62862 -0.00000 0.00194 0.00007 0.00201 -1.62661 D45 -0.64562 0.00000 0.00148 0.00029 0.00177 -0.64385 D46 2.52640 0.00001 0.00192 0.00009 0.00200 2.52841 D47 -2.68546 0.00000 0.00141 0.00029 0.00170 -2.68376 D48 0.48656 0.00001 0.00185 0.00009 0.00194 0.48850 D49 -2.19196 0.00002 0.00384 -0.00012 0.00372 -2.18824 D50 0.93639 0.00001 0.00351 -0.00039 0.00312 0.93951 D51 2.00936 0.00002 0.00420 -0.00018 0.00402 2.01338 D52 -1.14547 0.00001 0.00387 -0.00045 0.00342 -1.14205 D53 -0.10627 -0.00002 0.00403 -0.00029 0.00374 -0.10253 D54 3.02208 -0.00003 0.00370 -0.00056 0.00314 3.02522 D55 2.29577 0.00000 0.00339 0.00007 0.00347 2.29924 D56 -0.86539 0.00000 0.00301 0.00026 0.00327 -0.86212 D57 -1.93984 0.00000 0.00336 0.00008 0.00344 -1.93640 D58 1.18218 -0.00000 0.00297 0.00027 0.00324 1.18542 D59 0.16162 0.00000 0.00311 0.00007 0.00318 0.16480 D60 -2.99955 0.00000 0.00272 0.00026 0.00298 -2.99657 D61 -1.36200 0.00002 -0.01019 -0.00061 -0.01080 -1.37280 D62 1.77009 0.00000 -0.01177 -0.00057 -0.01234 1.75774 D63 0.73908 0.00000 -0.01052 -0.00058 -0.01110 0.72798 D64 -2.41202 -0.00002 -0.01210 -0.00054 -0.01264 -2.42466 D65 2.83594 -0.00000 -0.00999 -0.00065 -0.01064 2.82530 D66 -0.31516 -0.00002 -0.01157 -0.00061 -0.01218 -0.32735 D67 -0.02760 -0.00002 -0.00058 -0.00021 -0.00079 -0.02840 D68 3.12644 -0.00001 -0.00027 0.00004 -0.00023 3.12621 D69 3.05612 -0.00001 -0.00046 -0.00038 -0.00083 3.05528 D70 -0.07303 0.00000 -0.00014 -0.00013 -0.00027 -0.07330 D71 0.00728 0.00000 0.00011 -0.00009 0.00002 0.00730 D72 -3.12559 0.00002 0.00156 -0.00012 0.00143 -3.12415 D73 3.12087 -0.00000 -0.00029 0.00009 -0.00019 3.12068 D74 -0.01199 0.00001 0.00116 0.00006 0.00122 -0.01077 D75 -3.07983 0.00001 0.00021 0.00049 0.00070 -3.07913 D76 0.04520 0.00000 0.00056 -0.00004 0.00052 0.04572 D77 0.04952 -0.00000 -0.00009 0.00024 0.00015 0.04966 D78 -3.10864 -0.00001 0.00026 -0.00028 -0.00003 -3.10867 Item Value Threshold Converged? Maximum Force 0.000117 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.036159 0.010000 NO RMS Displacement 0.005667 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.778443 0.000000 3 N 6.628427 8.501113 0.000000 4 N 2.521258 5.874508 4.144725 0.000000 5 N 6.976972 8.458331 2.305384 4.731153 0.000000 6 N 5.989935 7.843892 4.130033 4.293318 2.385653 7 C 3.593368 1.409721 7.437204 4.591679 7.331608 8 C 2.821978 2.346574 6.809255 3.757449 7.165841 9 C 3.962061 7.173481 2.992440 1.498631 3.791749 10 C 8.194803 9.146011 4.733052 6.375825 2.430575 11 C 4.043333 4.916631 3.673938 2.529104 4.360423 12 C 6.898980 8.337043 3.533641 4.936428 1.336645 13 C 6.065673 8.030843 1.378092 3.656681 1.341250 14 C 1.748144 3.713771 5.783847 2.294301 6.208275 15 C 2.571850 4.673389 4.412577 1.401649 4.976123 16 C 4.838954 7.394265 2.455192 2.499825 2.398304 17 C 1.692392 6.017386 5.370118 1.328313 5.810590 18 C 4.886999 7.352037 3.670268 3.051197 2.702187 19 H 5.434492 0.969647 9.046994 6.530511 8.782019 20 H 7.596727 9.158630 1.015008 5.133847 2.374686 21 H 6.611255 8.923691 1.011551 4.112381 3.154258 22 H 3.297964 2.092476 7.919577 4.712245 7.666176 23 H 4.006670 2.093424 6.795659 4.435289 6.476644 24 H 2.918719 2.553043 7.697680 4.389674 8.174431 25 H 3.701025 2.544904 6.564067 4.108410 7.098943 26 H 4.164558 7.940031 3.697602 2.077617 4.451349 27 H 4.498822 7.431444 2.575612 2.085221 4.026606 28 H 8.131050 8.675364 5.476142 6.581525 3.214176 29 H 8.759519 10.038144 5.331783 6.951066 3.090510 30 H 8.866675 9.546960 4.670547 6.923373 2.522493 31 H 4.568922 5.080318 3.482456 2.978992 3.618066 32 H 4.672032 5.929286 2.927926 2.764635 4.155300 33 H 4.399109 4.306445 4.536049 3.401711 5.253520 34 H 2.471018 7.025231 5.715073 2.120297 6.126006 35 H 4.271210 7.158141 4.594805 2.898307 3.793414 6 7 8 9 10 6 N 0.000000 7 C 6.569611 0.000000 8 C 6.681632 1.539442 0.000000 9 C 3.778470 5.901377 5.124202 0.000000 10 C 2.431329 8.063976 8.337137 5.708545 0.000000 11 C 4.761531 3.954270 3.218604 3.023004 6.076834 12 C 1.350170 7.161995 7.230044 4.209100 1.500299 13 C 2.754250 6.860706 6.443016 2.569292 3.665481 14 C 5.649939 2.543919 1.499895 3.725638 7.539995 15 C 4.744585 3.490695 2.593729 2.562436 6.553074 16 C 2.410065 6.110174 5.663357 1.506032 4.204959 17 C 4.940212 4.715386 3.918488 2.468837 7.224052 18 C 1.328872 6.010955 5.874204 2.534865 3.636681 19 H 8.044085 1.954893 3.212431 7.794142 9.220815 20 H 4.576435 8.158070 7.603017 3.997562 4.652901 21 H 4.727233 7.838701 7.047553 2.831885 5.564900 22 H 6.571137 1.102478 2.174836 6.075878 8.237167 23 H 5.768253 1.101868 2.174222 5.568141 7.079964 24 H 7.627051 2.151052 1.095286 5.819621 9.379645 25 H 6.969991 2.150096 1.094653 5.308353 8.407401 26 H 4.193543 6.632232 5.829547 1.094294 6.246695 27 H 4.569355 6.269833 5.318585 1.091861 6.211916 28 H 2.664897 7.650848 8.118674 6.148118 1.094426 29 H 2.782002 8.903075 9.169359 6.186329 1.096673 30 H 3.341472 8.549769 8.777127 6.184054 1.090766 31 H 4.001005 4.083614 3.748498 3.258959 5.105089 32 H 4.999362 5.012983 4.134912 2.789328 6.192604 33 H 5.705222 3.609423 2.836769 4.062440 6.858255 34 H 5.124490 5.712240 4.966374 2.725954 7.488393 35 H 2.053073 5.766418 5.662966 2.753927 4.483291 11 12 13 14 15 11 C 0.000000 12 C 4.851594 0.000000 13 C 3.542176 2.300074 0.000000 14 C 2.568549 6.290102 5.353029 0.000000 15 C 1.497674 5.224531 4.038734 1.372128 0.000000 16 C 3.239604 2.704818 1.414864 4.406442 3.193655 17 C 3.693516 5.822207 4.794621 2.454797 2.293994 18 C 3.991500 2.269644 2.373325 4.671137 3.722720 19 H 5.573795 8.544591 8.484926 4.465795 5.373825 20 H 4.407840 3.708048 2.000951 6.670599 5.308353 21 H 4.032693 4.301969 2.062164 5.926074 4.571485 22 H 4.624223 7.343226 7.207046 2.802830 3.871026 23 H 3.509891 6.266180 6.149748 2.785041 3.324313 24 H 4.160140 8.242025 7.381252 2.144557 3.395209 25 H 2.902344 7.324715 6.380492 2.132132 2.777857 26 H 4.068682 4.765700 3.280654 4.356522 3.391846 27 H 2.903910 4.736915 2.695756 4.030887 2.791133 28 H 6.195810 2.141361 4.346965 7.457331 6.622777 29 H 6.954927 2.135698 4.251748 8.280421 7.300368 30 H 6.301112 2.145326 3.860305 8.051786 6.994248 31 H 1.095184 3.989304 3.086538 3.169710 2.150552 32 H 1.093765 4.914649 3.171046 3.376474 2.164981 33 H 1.091591 5.744908 4.533745 2.715793 2.131368 34 H 4.631909 6.086455 5.108654 3.524572 3.315310 35 H 4.364488 3.247830 3.380436 4.408529 3.717870 16 17 18 19 20 16 C 0.000000 17 C 3.487162 0.000000 18 C 1.396405 3.684575 0.000000 19 H 7.871998 6.655945 7.689055 0.000000 20 H 3.308840 6.369801 4.371406 9.662745 0.000000 21 H 2.740906 5.250227 4.065534 9.539969 1.689165 22 H 6.295078 4.558403 6.004463 2.355541 8.690891 23 H 5.524926 4.786200 5.365292 2.361833 7.445293 24 H 6.528193 4.294632 6.748655 3.451659 8.524822 25 H 5.813328 4.545129 6.208542 3.448675 7.279985 26 H 2.178963 2.493958 2.921123 8.562888 4.667405 27 H 2.165412 3.152016 3.440310 8.124399 3.573656 28 H 4.688272 7.353643 3.926265 8.646077 5.471994 29 H 4.698395 7.692306 4.013377 10.102759 5.243675 30 H 4.704098 7.894766 4.409767 9.635344 4.367170 31 H 2.953513 4.146337 3.485975 5.576844 4.099733 32 H 3.120120 4.032138 4.186973 6.620283 3.663615 33 H 4.325373 4.413958 5.016972 5.011727 5.163456 34 H 3.749186 1.081531 3.853367 7.631345 6.713988 35 H 2.160356 3.130136 1.091896 7.484839 5.373653 21 22 23 24 25 21 H 0.000000 22 H 8.286290 0.000000 23 H 7.310378 1.777726 0.000000 24 H 7.841660 2.502986 3.065464 0.000000 25 H 6.828802 3.065047 2.508540 1.753396 0.000000 26 H 3.332795 6.669726 6.388230 6.403769 6.127736 27 H 2.201728 6.597105 5.965582 5.984948 5.303181 28 H 6.340638 7.778960 6.634767 9.161575 8.236580 29 H 6.057650 8.983030 7.953932 10.182095 9.311603 30 H 5.562067 8.842466 7.533310 9.845861 8.716517 31 H 4.082255 4.709983 3.367946 4.793161 3.514332 32 H 3.159098 5.674578 4.601572 4.973482 3.732104 33 H 4.900269 4.473287 3.264213 3.742883 2.192128 34 H 5.480515 5.444701 5.778786 5.264753 5.617793 35 H 4.858711 5.574549 5.258315 6.432146 6.177747 26 27 28 29 30 26 H 0.000000 27 H 1.761001 0.000000 28 H 6.733803 6.728333 0.000000 29 H 6.560197 6.751975 1.758952 0.000000 30 H 6.798974 6.520991 1.792479 1.781032 0.000000 31 H 4.332584 3.340711 5.162050 6.034137 5.322990 32 H 3.820370 2.304698 6.491506 7.029938 6.309927 33 H 5.076412 3.848374 6.886283 7.799445 7.007726 34 H 2.292125 3.480247 7.688598 7.814668 8.217248 35 H 2.892509 3.809824 4.618172 4.757053 5.353668 31 32 33 34 35 31 H 0.000000 32 H 1.763920 0.000000 33 H 1.769493 1.767351 0.000000 34 H 5.023309 4.836460 5.424277 0.000000 35 H 4.005230 4.696572 5.345759 3.172850 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.818832 -1.423513 -1.116170 2 8 0 4.562226 2.752916 0.417300 3 7 0 -2.926379 -0.880991 2.144852 4 7 0 0.541754 -1.506116 -0.036896 5 7 0 -3.628130 0.645995 0.566671 6 7 0 -2.736896 0.752476 -1.643691 7 6 0 3.547529 1.962837 -0.160177 8 6 0 3.537196 0.655154 0.652065 9 6 0 -0.866828 -1.932673 0.245663 10 6 0 -4.466750 2.325588 -0.977148 11 6 0 0.545056 0.262366 1.771094 12 6 0 -3.554052 1.178687 -0.657000 13 6 0 -2.818427 -0.380721 0.865315 14 6 0 2.493164 -0.323632 0.202999 15 6 0 1.213757 -0.497593 0.667315 16 6 0 -1.872159 -0.857357 -0.072361 17 6 0 1.261709 -2.075694 -0.996928 18 6 0 -1.919583 -0.246360 -1.327104 19 1 0 4.620393 3.594048 -0.061584 20 1 0 -3.708611 -0.482658 2.654445 21 1 0 -2.833759 -1.878873 2.282294 22 1 0 3.745922 1.739710 -1.221455 23 1 0 2.557926 2.443897 -0.102036 24 1 0 4.534412 0.206057 0.592691 25 1 0 3.374122 0.907026 1.704791 26 1 0 -1.018404 -2.844047 -0.340768 27 1 0 -0.892545 -2.216305 1.299727 28 1 0 -3.902739 3.140304 -1.441796 29 1 0 -5.220047 2.005271 -1.706965 30 1 0 -4.971605 2.681278 -0.078050 31 1 0 -0.122088 1.033555 1.371572 32 1 0 -0.053913 -0.384298 2.418692 33 1 0 1.297539 0.754254 2.390275 34 1 0 0.883202 -2.874469 -1.620145 35 1 0 -1.245032 -0.575030 -2.120321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5863659 0.2046020 0.1852710 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.7561608279 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1159.70582204 A.U. after 10 cycles Convg = 0.4257D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000025393 RMS 0.000006083 Step number 50 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 3.40D-02 DXMaxT set to 2.50D-01 Eigenvalues --- -0.00016 0.00000 0.00056 0.00190 0.00350 Eigenvalues --- 0.00659 0.00874 0.01154 0.01371 0.01460 Eigenvalues --- 0.01522 0.01739 0.02015 0.02051 0.02090 Eigenvalues --- 0.02259 0.02321 0.02563 0.02848 0.03343 Eigenvalues --- 0.03661 0.04092 0.04676 0.05404 0.05757 Eigenvalues --- 0.05931 0.05999 0.06610 0.07153 0.07409 Eigenvalues --- 0.07492 0.07739 0.09587 0.10429 0.11059 Eigenvalues --- 0.12631 0.13155 0.13641 0.15459 0.15795 Eigenvalues --- 0.15872 0.15961 0.16017 0.16044 0.16104 Eigenvalues --- 0.16123 0.16268 0.16325 0.16908 0.18608 Eigenvalues --- 0.21643 0.22422 0.22916 0.23263 0.23470 Eigenvalues --- 0.24297 0.24474 0.24928 0.25112 0.25818 Eigenvalues --- 0.26199 0.26983 0.28420 0.29190 0.31378 Eigenvalues --- 0.32598 0.34037 0.34126 0.34279 0.34409 Eigenvalues --- 0.34504 0.34528 0.34561 0.34665 0.34698 Eigenvalues --- 0.34706 0.34731 0.34759 0.35020 0.35103 Eigenvalues --- 0.35787 0.36142 0.39871 0.41090 0.41561 Eigenvalues --- 0.42711 0.44058 0.44838 0.45005 0.50206 Eigenvalues --- 0.50854 0.51328 0.51952 0.52215 0.53168 Eigenvalues --- 0.55443 0.61162 0.62277 0.627981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000156 Eigenvector: 1 R1 0.00884 R2 -0.00227 R3 0.00349 R4 0.00031 R5 0.00586 R6 0.00284 R7 0.00230 R8 0.01361 R9 0.00678 R10 0.00326 R11 -0.00287 R12 0.00352 R13 0.00156 R14 -0.00403 R15 0.00411 R16 -0.00196 R17 -0.00032 R18 -0.00018 R19 -0.00118 R20 -0.00126 R21 0.00960 R22 -0.00345 R23 -0.00759 R24 0.00060 R25 0.00057 R26 -0.00018 R27 -0.00077 R28 -0.00173 R29 0.00423 R30 -0.00015 R31 0.00130 R32 0.00159 R33 -0.00963 R34 -0.00242 R35 0.00152 R36 0.00146 A1 0.00026 A2 -0.00192 A3 -0.01622 A4 -0.02134 A5 -0.01680 A6 0.01289 A7 -0.01042 A8 -0.00235 A9 0.00144 A10 -0.00671 A11 0.00205 A12 -0.00032 A13 -0.00155 A14 -0.00115 A15 -0.00072 A16 0.00160 A17 -0.01333 A18 0.01392 A19 -0.00937 A20 0.00242 A21 0.00357 A22 0.00370 A23 -0.00857 A24 -0.02324 A25 0.01432 A26 -0.00900 A27 0.01934 A28 0.00682 A29 -0.00181 A30 -0.00047 A31 0.00112 A32 -0.00091 A33 0.00129 A34 0.00072 A35 -0.01533 A36 -0.00083 A37 0.01237 A38 0.00124 A39 -0.00154 A40 0.00429 A41 0.00409 A42 -0.00010 A43 -0.00425 A44 -0.00336 A45 0.01099 A46 -0.00670 A47 -0.02165 A48 -0.00081 A49 0.02218 A50 -0.01380 A51 0.00280 A52 0.01093 A53 0.03810 A54 -0.03942 A55 0.00164 A56 0.00021 A57 0.00232 A58 -0.00241 A59 0.00511 A60 0.00464 A61 -0.00985 D1 0.01985 D2 0.00981 D3 -0.00164 D4 -0.01642 D5 -0.14085 D6 -0.14056 D7 -0.14128 D8 0.01476 D9 0.03364 D10 -0.05539 D11 -0.03651 D12 -0.00695 D13 -0.03918 D14 -0.03553 D15 0.04494 D16 0.01270 D17 0.01635 D18 0.05570 D19 0.06314 D20 0.00721 D21 0.01465 D22 -0.05418 D23 -0.03964 D24 -0.00701 D25 0.00753 D26 0.00381 D27 -0.01154 D28 0.02931 D29 0.01025 D30 -0.01047 D31 0.00472 D32 0.00301 D33 0.01058 D34 -0.07529 D35 -0.07097 D36 -0.06429 D37 -0.07510 D38 -0.07077 D39 -0.06409 D40 -0.07426 D41 -0.06994 D42 -0.06326 D43 -0.10380 D44 -0.09111 D45 -0.11425 D46 -0.10156 D47 -0.12232 D48 -0.10963 D49 0.27968 D50 0.30974 D51 0.32244 D52 0.35251 D53 0.30581 D54 0.33587 D55 0.06834 D56 0.05436 D57 0.06588 D58 0.05191 D59 0.06719 D60 0.05321 D61 0.16850 D62 0.15976 D63 0.15873 D64 0.14999 D65 0.17209 D66 0.16335 D67 -0.00818 D68 -0.03612 D69 0.01176 D70 -0.01619 D71 -0.01522 D72 -0.00710 D73 -0.02724 D74 -0.01912 D75 -0.01842 D76 -0.02617 D77 0.00969 D78 0.00195 DIIS coeff's: 1.11912 -0.05152 -0.01449 -0.13887 0.04232 DIIS coeff's: 0.04665 0.00168 0.01172 -0.06449 -0.01259 DIIS coeff's: 0.00543 0.05503 Cosine: 0.756 > 0.500 Length: 2.908 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00271877 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30351 0.00002 0.00015 0.00002 0.00017 3.30368 R2 3.19816 0.00001 0.00004 -0.00001 0.00003 3.19819 R3 2.66399 -0.00001 -0.00004 0.00001 -0.00003 2.66395 R4 1.83237 0.00000 -0.00000 0.00001 0.00000 1.83237 R5 2.60422 -0.00001 -0.00004 -0.00002 -0.00006 2.60415 R6 1.91809 -0.00000 -0.00000 -0.00001 -0.00001 1.91808 R7 1.91155 -0.00000 0.00000 -0.00001 -0.00001 1.91155 R8 2.83200 0.00001 -0.00011 0.00000 -0.00011 2.83190 R9 2.64873 0.00002 0.00005 0.00003 0.00007 2.64880 R10 2.51015 -0.00001 -0.00003 -0.00002 -0.00006 2.51009 R11 2.52589 -0.00003 -0.00006 -0.00003 -0.00009 2.52581 R12 2.53460 0.00002 0.00004 0.00002 0.00006 2.53466 R13 2.55145 0.00002 0.00003 0.00003 0.00006 2.55151 R14 2.51121 -0.00002 -0.00002 -0.00002 -0.00004 2.51117 R15 2.90912 0.00001 0.00001 0.00003 0.00004 2.90916 R16 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 R17 2.08223 0.00000 0.00001 0.00001 0.00002 2.08225 R18 2.83439 -0.00000 -0.00001 -0.00000 -0.00001 2.83438 R19 2.06979 0.00000 -0.00000 0.00000 0.00000 2.06979 R20 2.06859 0.00000 0.00002 -0.00002 -0.00000 2.06859 R21 2.84599 -0.00000 0.00010 -0.00001 0.00009 2.84608 R22 2.06792 0.00000 0.00002 0.00000 0.00003 2.06794 R23 2.06332 -0.00000 -0.00001 0.00001 -0.00000 2.06332 R24 2.83515 -0.00000 0.00000 -0.00000 -0.00000 2.83515 R25 2.06816 -0.00000 0.00002 -0.00001 0.00002 2.06818 R26 2.07241 -0.00000 -0.00003 0.00000 -0.00002 2.07239 R27 2.06125 0.00000 -0.00000 0.00000 -0.00000 2.06125 R28 2.83019 -0.00000 -0.00005 0.00001 -0.00003 2.83016 R29 2.06960 0.00000 -0.00001 -0.00002 -0.00003 2.06957 R30 2.06692 0.00001 0.00008 0.00001 0.00009 2.06701 R31 2.06281 0.00000 -0.00002 -0.00001 -0.00003 2.06278 R32 2.67370 -0.00001 -0.00000 -0.00001 -0.00001 2.67369 R33 2.59295 -0.00001 -0.00008 0.00002 -0.00006 2.59289 R34 2.63882 0.00001 0.00001 0.00001 0.00002 2.63884 R35 2.04380 -0.00000 0.00000 -0.00000 0.00000 2.04380 R36 2.06338 -0.00001 -0.00002 -0.00001 -0.00003 2.06336 A1 1.58868 -0.00000 -0.00001 -0.00000 -0.00001 1.58867 A2 1.90396 0.00001 0.00002 0.00004 0.00006 1.90402 A3 1.96498 0.00000 0.00007 -0.00001 0.00006 1.96504 A4 2.06814 -0.00000 -0.00000 0.00002 0.00002 2.06816 A5 1.97087 -0.00000 0.00005 -0.00001 0.00004 1.97091 A6 2.16603 -0.00002 -0.00020 0.00001 -0.00019 2.16584 A7 2.12194 0.00002 0.00020 -0.00002 0.00018 2.12212 A8 1.99522 0.00000 0.00000 0.00000 0.00001 1.99522 A9 2.06628 0.00000 0.00002 -0.00000 0.00001 2.06629 A10 2.02129 0.00000 -0.00000 0.00000 0.00000 2.02129 A11 1.83877 0.00001 0.00002 0.00003 0.00005 1.83881 A12 1.95868 -0.00000 0.00001 0.00001 0.00002 1.95870 A13 1.96076 -0.00000 0.00000 -0.00000 -0.00000 1.96075 A14 1.91473 -0.00001 -0.00001 -0.00002 -0.00003 1.91470 A15 1.91451 0.00000 -0.00001 0.00000 -0.00001 1.91451 A16 1.87630 0.00000 -0.00002 -0.00001 -0.00003 1.87627 A17 1.98344 0.00000 0.00002 -0.00000 0.00002 1.98345 A18 1.88976 -0.00000 0.00000 0.00000 0.00001 1.88977 A19 1.88910 -0.00000 -0.00000 0.00001 0.00000 1.88910 A20 1.92831 -0.00000 -0.00002 0.00002 -0.00001 1.92830 A21 1.91175 -0.00000 0.00003 -0.00002 0.00001 1.91176 A22 1.85679 0.00000 -0.00003 -0.00001 -0.00003 1.85676 A23 1.96534 -0.00001 -0.00014 0.00000 -0.00013 1.96520 A24 1.84025 0.00000 0.00010 -0.00002 0.00008 1.84033 A25 1.85261 -0.00000 -0.00000 -0.00000 -0.00000 1.85260 A26 1.97037 0.00000 0.00023 -0.00001 0.00022 1.97059 A27 1.95369 0.00000 -0.00023 -0.00000 -0.00023 1.95347 A28 1.87312 0.00000 0.00005 0.00003 0.00008 1.87320 A29 1.92427 -0.00000 -0.00005 0.00000 -0.00005 1.92422 A30 1.91409 -0.00000 0.00003 0.00000 0.00003 1.91413 A31 1.93366 0.00000 0.00001 -0.00001 -0.00000 1.93366 A32 1.86386 0.00000 -0.00000 0.00000 -0.00000 1.86386 A33 1.92381 0.00000 -0.00010 0.00001 -0.00009 1.92373 A34 1.90272 -0.00000 0.00012 -0.00001 0.00011 1.90283 A35 1.93954 -0.00000 0.00009 0.00003 0.00012 1.93966 A36 1.96153 -0.00000 -0.00027 -0.00001 -0.00028 1.96124 A37 1.91655 0.00000 0.00007 -0.00002 0.00005 1.91661 A38 1.87415 0.00000 0.00016 0.00003 0.00019 1.87434 A39 1.88551 0.00000 0.00007 -0.00002 0.00005 1.88556 A40 1.88396 -0.00000 -0.00012 -0.00001 -0.00013 1.88384 A41 2.18556 -0.00000 -0.00001 0.00001 -0.00000 2.18555 A42 2.05589 0.00001 0.00005 0.00001 0.00006 2.05595 A43 2.04155 -0.00001 -0.00003 -0.00002 -0.00005 2.04150 A44 2.02343 -0.00000 0.00002 0.00000 0.00002 2.02344 A45 2.14770 0.00001 0.00000 0.00001 0.00001 2.14771 A46 2.11071 -0.00001 -0.00001 -0.00001 -0.00002 2.11069 A47 2.10230 0.00001 0.00002 -0.00002 -0.00000 2.10230 A48 1.92761 -0.00000 -0.00004 -0.00000 -0.00004 1.92757 A49 2.25293 -0.00001 0.00003 0.00002 0.00005 2.25298 A50 2.11919 0.00001 -0.00023 0.00002 -0.00020 2.11899 A51 1.94792 0.00000 0.00005 -0.00002 0.00003 1.94796 A52 2.21603 -0.00001 0.00018 -0.00001 0.00017 2.21620 A53 2.14962 0.00000 -0.00017 -0.00002 -0.00019 2.14943 A54 2.12331 -0.00000 0.00018 0.00000 0.00018 2.12349 A55 2.01018 0.00000 -0.00001 0.00002 0.00001 2.01020 A56 1.96532 0.00000 -0.00000 0.00001 0.00001 1.96533 A57 2.17246 -0.00000 -0.00000 -0.00000 -0.00001 2.17245 A58 2.14537 -0.00000 0.00001 -0.00001 -0.00000 2.14537 A59 2.16982 -0.00000 0.00002 -0.00002 -0.00000 2.16982 A60 2.01877 0.00000 -0.00002 0.00001 -0.00001 2.01876 A61 2.09448 -0.00000 0.00001 0.00001 0.00002 2.09450 D1 -3.12253 0.00000 -0.00018 0.00008 -0.00011 -3.12264 D2 -0.00634 0.00000 0.00011 -0.00002 0.00009 -0.00625 D3 0.00374 -0.00000 -0.00004 0.00000 -0.00004 0.00371 D4 -3.12842 -0.00000 -0.00015 -0.00004 -0.00019 -3.12861 D5 3.13403 -0.00000 -0.00080 -0.00031 -0.00111 3.13291 D6 1.05123 -0.00000 -0.00081 -0.00031 -0.00112 1.05011 D7 -1.06549 -0.00000 -0.00080 -0.00029 -0.00109 -1.06658 D8 0.14321 -0.00000 -0.00011 -0.00011 -0.00022 0.14299 D9 -3.05362 -0.00000 -0.00003 -0.00009 -0.00012 -3.05373 D10 2.49755 -0.00001 0.00004 -0.00011 -0.00007 2.49749 D11 -0.69927 -0.00000 0.00012 -0.00009 0.00003 -0.69924 D12 1.16303 -0.00000 0.00195 -0.00015 0.00181 1.16483 D13 -2.96440 -0.00000 0.00222 -0.00017 0.00205 -2.96235 D14 -0.98043 0.00000 0.00232 -0.00014 0.00218 -0.97825 D15 -1.98159 0.00000 0.00269 -0.00009 0.00260 -1.97899 D16 0.17417 0.00000 0.00296 -0.00012 0.00284 0.17701 D17 2.15814 0.00000 0.00306 -0.00009 0.00297 2.16111 D18 -0.01707 0.00001 0.00134 0.00014 0.00148 -0.01559 D19 3.13402 0.00000 0.00082 0.00002 0.00084 3.13486 D20 3.12735 0.00001 0.00064 0.00010 0.00074 3.12809 D21 -0.00475 0.00000 0.00013 -0.00003 0.00010 -0.00465 D22 -3.13906 -0.00000 -0.00072 -0.00003 -0.00075 -3.13981 D23 -0.00673 -0.00000 -0.00061 0.00001 -0.00060 -0.00733 D24 -0.00021 0.00000 -0.00004 0.00002 -0.00003 -0.00024 D25 3.13212 0.00000 0.00006 0.00006 0.00012 3.13224 D26 0.02053 -0.00000 -0.00004 0.00001 -0.00003 0.02050 D27 3.14055 -0.00000 0.00006 -0.00003 0.00003 3.14058 D28 3.12930 0.00000 0.00018 -0.00003 0.00015 3.12945 D29 0.04168 -0.00000 0.00010 -0.00005 0.00005 0.04173 D30 -0.04418 -0.00000 -0.00006 -0.00002 -0.00007 -0.04425 D31 3.11882 -0.00000 -0.00016 0.00003 -0.00013 3.11869 D32 0.00570 0.00000 0.00009 0.00006 0.00016 0.00586 D33 -3.11981 -0.00000 0.00007 -0.00002 0.00004 -3.11977 D34 3.12293 -0.00000 -0.00016 -0.00001 -0.00017 3.12276 D35 -1.01084 0.00000 -0.00017 0.00001 -0.00016 -1.01100 D36 0.99520 -0.00000 -0.00020 0.00001 -0.00019 0.99501 D37 -1.04848 0.00000 -0.00014 0.00000 -0.00014 -1.04862 D38 1.10094 0.00000 -0.00015 0.00002 -0.00013 1.10081 D39 3.10698 0.00000 -0.00018 0.00002 -0.00016 3.10682 D40 1.00880 -0.00000 -0.00016 -0.00003 -0.00019 1.00861 D41 -3.12496 -0.00000 -0.00017 -0.00001 -0.00018 -3.12514 D42 -1.11892 -0.00000 -0.00021 -0.00001 -0.00021 -1.11914 D43 1.48432 0.00000 -0.00055 0.00028 -0.00027 1.48405 D44 -1.62661 -0.00000 -0.00090 0.00039 -0.00051 -1.62712 D45 -0.64385 0.00000 -0.00055 0.00026 -0.00029 -0.64414 D46 2.52841 -0.00000 -0.00091 0.00038 -0.00053 2.52788 D47 -2.68376 0.00000 -0.00052 0.00027 -0.00026 -2.68401 D48 0.48850 -0.00000 -0.00088 0.00038 -0.00049 0.48801 D49 -2.18824 0.00000 -0.00208 -0.00002 -0.00210 -2.19035 D50 0.93951 0.00000 -0.00202 0.00004 -0.00198 0.93754 D51 2.01338 0.00000 -0.00228 0.00001 -0.00226 2.01112 D52 -1.14205 0.00000 -0.00221 0.00008 -0.00214 -1.14419 D53 -0.10253 -0.00001 -0.00234 -0.00002 -0.00236 -0.10489 D54 3.02522 -0.00001 -0.00227 0.00004 -0.00223 3.02299 D55 2.29924 0.00000 -0.00169 0.00022 -0.00147 2.29778 D56 -0.86212 0.00000 -0.00159 0.00018 -0.00141 -0.86353 D57 -1.93640 0.00000 -0.00170 0.00023 -0.00147 -1.93788 D58 1.18542 0.00000 -0.00160 0.00018 -0.00142 1.18400 D59 0.16480 0.00000 -0.00153 0.00021 -0.00132 0.16347 D60 -2.99657 0.00000 -0.00144 0.00017 -0.00127 -2.99784 D61 -1.37280 -0.00000 0.00583 -0.00004 0.00578 -1.36702 D62 1.75774 0.00000 0.00643 0.00010 0.00653 1.76427 D63 0.72798 0.00000 0.00591 0.00001 0.00592 0.73390 D64 -2.42466 0.00001 0.00651 0.00016 0.00667 -2.41799 D65 2.82530 -0.00000 0.00563 -0.00002 0.00561 2.83091 D66 -0.32735 0.00000 0.00623 0.00013 0.00636 -0.32099 D67 -0.02840 0.00000 -0.00009 0.00013 0.00004 -0.02836 D68 3.12621 0.00000 -0.00015 0.00007 -0.00008 3.12613 D69 3.05528 0.00000 -0.00000 0.00015 0.00015 3.05543 D70 -0.07330 0.00000 -0.00006 0.00009 0.00003 -0.07327 D71 0.00730 -0.00000 -0.00015 0.00003 -0.00012 0.00718 D72 -3.12415 -0.00001 -0.00071 -0.00010 -0.00081 -3.12496 D73 3.12068 -0.00000 0.00017 -0.00007 0.00010 3.12078 D74 -0.01077 -0.00000 -0.00038 -0.00021 -0.00059 -0.01136 D75 -3.07913 -0.00000 -0.00009 -0.00016 -0.00025 -3.07938 D76 0.04572 0.00000 -0.00007 -0.00007 -0.00013 0.04559 D77 0.04966 -0.00000 -0.00004 -0.00010 -0.00014 0.04953 D78 -3.10867 0.00000 -0.00001 -0.00001 -0.00002 -3.10869 Item Value Threshold Converged? Maximum Force 0.000025 0.002500 YES RMS Force 0.000006 0.001667 YES Maximum Displacement 0.018660 0.010000 NO RMS Displacement 0.002719 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.778499 0.000000 3 N 6.629732 8.503633 0.000000 4 N 2.521260 5.874648 4.145786 0.000000 5 N 6.976471 8.459865 2.305396 4.731653 0.000000 6 N 5.987048 7.842978 4.130005 4.292796 2.385641 7 C 3.593298 1.409703 7.439290 4.591888 7.332674 8 C 2.822052 2.346621 6.812137 3.757488 7.167571 9 C 3.962071 7.173312 2.992219 1.498575 3.791728 10 C 8.192890 9.146688 4.733068 6.375896 2.430576 11 C 4.043390 4.917321 3.677157 2.528978 4.364766 12 C 6.897291 8.337549 3.533607 4.936484 1.336600 13 C 6.065636 8.032195 1.378059 3.657236 1.341284 14 C 1.748233 3.713801 5.786140 2.294333 6.209373 15 C 2.571868 4.673518 4.414933 1.401686 4.977998 16 C 4.837913 7.394188 2.455162 2.499706 2.398311 17 C 1.692411 6.017490 5.370627 1.328283 5.809757 18 C 4.884145 7.350706 3.670248 3.050383 2.702187 19 H 5.434234 0.969650 9.049644 6.530836 8.783763 20 H 7.598100 9.161667 1.015003 5.134942 2.374730 21 H 6.612608 8.925927 1.011548 4.113262 3.154263 22 H 3.297834 2.092471 7.921095 4.712562 7.666370 23 H 4.006429 2.093414 6.797305 4.435470 6.477646 24 H 2.918862 2.553186 7.700747 4.389629 8.176054 25 H 3.701157 2.544876 6.567748 4.108426 7.101745 26 H 4.164930 7.940315 3.696103 2.077639 4.450991 27 H 4.499505 7.430358 2.575308 2.085170 4.026265 28 H 8.128960 8.675149 5.475635 6.581472 3.213733 29 H 8.756247 10.037540 5.332435 6.950541 3.091065 30 H 8.866011 9.549625 4.670510 6.924070 2.522426 31 H 4.570215 5.086948 3.477193 2.976602 3.616570 32 H 4.671070 5.927861 2.938319 2.765913 4.167819 33 H 4.398924 4.303680 4.541347 3.402285 5.256946 34 H 2.471030 7.025308 5.714774 2.120270 6.124216 35 H 4.266922 7.155473 4.594778 2.896782 3.793398 6 7 8 9 10 6 N 0.000000 7 C 6.568429 0.000000 8 C 6.680805 1.539462 0.000000 9 C 3.778596 5.901268 5.124078 0.000000 10 C 2.431315 8.064130 8.337910 5.708601 0.000000 11 C 4.764576 3.955237 3.218822 3.022497 6.081353 12 C 1.350203 7.162092 7.230677 4.209158 1.500297 13 C 2.754254 6.861726 6.444637 2.569195 3.665511 14 C 5.648805 2.543945 1.499889 3.725541 7.540139 15 C 4.744878 3.490945 2.593724 2.562291 6.554447 16 C 2.410054 6.109954 5.663421 1.506079 4.204955 17 C 4.937811 4.715467 3.918544 2.468888 7.222288 18 C 1.328852 6.009463 5.872893 2.535040 3.636657 19 H 8.043394 1.954919 3.212491 7.794209 9.221729 20 H 4.576447 8.160517 7.606354 3.997354 4.652964 21 H 4.727177 7.840552 7.050138 2.831609 5.564891 22 H 6.569109 1.102476 2.174833 6.075890 8.236151 23 H 5.767433 1.101878 2.174243 5.567910 7.080369 24 H 7.625835 2.151076 1.095287 5.819519 9.380100 25 H 6.970134 2.150114 1.094652 5.308223 8.409466 26 H 4.194465 6.632705 5.829542 1.094307 6.247001 27 H 4.569145 6.268874 5.317941 1.091860 6.211557 28 H 2.665319 7.650284 8.118669 6.148120 1.094435 29 H 2.781409 8.901945 9.169013 6.186385 1.096662 30 H 3.341540 8.551688 8.779633 6.184139 1.090764 31 H 4.001446 4.090072 3.753057 3.253339 5.106770 32 H 5.009583 5.012622 4.132453 2.792521 6.204889 33 H 5.705477 3.606646 2.835350 4.063256 6.860182 34 H 5.121351 5.712268 4.966433 2.726103 7.485580 35 H 2.053034 5.763667 5.660161 2.754184 4.483238 11 12 13 14 15 11 C 0.000000 12 C 4.855695 0.000000 13 C 3.545582 2.300073 0.000000 14 C 2.568616 6.290209 5.354186 0.000000 15 C 1.497656 5.225784 4.040456 1.372096 0.000000 16 C 3.241434 2.704817 1.414856 4.406285 3.194185 17 C 3.693424 5.820584 4.794172 2.454862 2.294006 18 C 3.993375 2.269656 2.373335 4.669616 3.722442 19 H 5.575223 8.545329 8.486464 4.465853 5.374258 20 H 4.411565 3.708045 2.000954 6.673149 5.310924 21 H 4.034775 4.301915 2.062143 5.928162 4.573441 22 H 4.625313 7.342372 7.207459 2.802897 3.871378 23 H 3.511283 6.266455 6.150593 2.784990 3.324618 24 H 4.160049 8.242387 7.382847 2.144549 3.395092 25 H 2.902321 7.326446 6.382917 2.132133 2.777796 26 H 4.067950 4.765986 3.279977 4.356578 3.391697 27 H 2.901084 4.736592 2.695455 4.030536 2.790143 28 H 6.199561 2.141333 4.346633 7.456931 6.623625 29 H 6.959072 2.135713 4.252197 8.279547 7.301091 30 H 6.306692 2.145322 3.860304 8.053314 6.996670 31 H 1.095169 3.989622 3.082613 3.172114 2.150609 32 H 1.093812 4.926582 3.182520 3.374931 2.164803 33 H 1.091577 5.746791 4.537227 2.715148 2.131381 34 H 4.631781 6.083901 5.107422 3.524641 3.315327 35 H 4.365181 3.247827 3.380434 4.405629 3.716474 16 17 18 19 20 16 C 0.000000 17 C 3.486051 0.000000 18 C 1.396415 3.682131 0.000000 19 H 7.872140 6.655977 7.687960 0.000000 20 H 3.308836 6.370268 4.371420 9.665919 0.000000 21 H 2.740884 5.250780 4.065512 9.542310 1.689180 22 H 6.294507 4.558545 6.002434 2.355200 8.692612 23 H 5.524692 4.786150 5.364086 2.362245 7.447268 24 H 6.528148 4.294677 6.747035 3.451532 8.528383 25 H 5.813920 4.545197 6.207951 3.448931 7.284321 26 H 2.179167 2.494412 2.922322 8.563507 4.665892 27 H 2.165291 3.152968 3.440223 8.123485 3.573357 28 H 4.688176 7.351981 3.926462 8.646134 5.471407 29 H 4.698422 7.689521 4.012996 10.102264 5.244612 30 H 4.704138 7.893766 4.409822 9.638322 4.367094 31 H 2.949460 4.145091 3.484531 5.584547 4.095309 32 H 3.128753 4.032583 4.195419 6.620221 3.674249 33 H 4.326746 4.414322 5.016765 5.009140 5.169313 34 H 3.747623 1.081532 3.850477 7.631278 6.713532 35 H 2.160363 3.126699 1.091881 7.482416 5.373656 21 22 23 24 25 21 H 0.000000 22 H 8.287696 0.000000 23 H 7.311768 1.777714 0.000000 24 H 7.844483 2.502939 3.065491 0.000000 25 H 6.832035 3.065045 2.508642 1.753374 0.000000 26 H 3.330774 6.670549 6.388730 6.403638 6.127467 27 H 2.202097 6.596499 5.964159 5.984696 5.302264 28 H 6.340229 7.777434 6.634446 9.161276 8.237639 29 H 6.058276 8.980498 7.953197 10.181297 9.312769 30 H 5.561898 8.843117 7.535378 9.848141 8.720430 31 H 4.076083 4.716126 3.375101 4.797227 3.518721 32 H 3.166635 5.674830 4.602793 4.969942 3.728617 33 H 4.905437 4.470707 3.260805 3.742105 2.191055 34 H 5.480363 5.444770 5.778646 5.264832 5.617882 35 H 4.858687 5.571345 5.256075 6.428912 6.175610 26 27 28 29 30 26 H 0.000000 27 H 1.761063 0.000000 28 H 6.734563 6.727484 0.000000 29 H 6.560482 6.752125 1.758950 0.000000 30 H 6.798867 6.520603 1.792431 1.781088 0.000000 31 H 4.327586 3.331885 5.164394 6.035195 5.325248 32 H 3.822120 2.304257 6.502502 7.042237 6.323104 33 H 5.077064 3.848568 6.886486 7.801123 7.011390 34 H 2.292884 3.481811 7.686175 7.810745 8.214975 35 H 2.894474 3.809869 4.618510 4.756424 5.353721 31 32 33 34 35 31 H 0.000000 32 H 1.764071 0.000000 33 H 1.769501 1.767297 0.000000 34 H 5.021274 4.837357 5.424819 0.000000 35 H 4.004073 4.702768 5.344111 3.169288 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.817298 -1.421802 -1.119245 2 8 0 4.563234 2.751597 0.419748 3 7 0 -2.928772 -0.882987 2.143531 4 7 0 0.541516 -1.506140 -0.037370 5 7 0 -3.629031 0.645741 0.566356 6 7 0 -2.735436 0.754814 -1.642914 7 6 0 3.547951 1.962606 -0.158143 8 6 0 3.538025 0.653589 0.651993 9 6 0 -0.867054 -1.932215 0.245686 10 6 0 -4.466271 2.326890 -0.976520 11 6 0 0.547274 0.258227 1.774453 12 6 0 -3.553759 1.179777 -0.656606 13 6 0 -2.819439 -0.381179 0.864750 14 6 0 2.493308 -0.324190 0.202344 15 6 0 1.214500 -0.498968 0.667909 16 6 0 -1.872059 -0.856557 -0.072429 17 6 0 1.260230 -2.074032 -0.999288 18 6 0 -1.918204 -0.244125 -1.326531 19 1 0 4.621862 3.593091 -0.058447 20 1 0 -3.711547 -0.485319 2.652798 21 1 0 -2.836154 -1.881013 2.279901 22 1 0 3.745417 1.741134 -1.219940 23 1 0 2.558467 2.443743 -0.098441 24 1 0 4.535061 0.204314 0.590958 25 1 0 3.376041 0.903796 1.705283 26 1 0 -1.019041 -2.843870 -0.340226 27 1 0 -0.892645 -2.215181 1.299931 28 1 0 -3.901561 3.142747 -1.438330 29 1 0 -5.217813 2.007701 -1.708621 30 1 0 -4.973157 2.680684 -0.077820 31 1 0 -0.125273 1.026196 1.377843 32 1 0 -0.045580 -0.391298 2.424889 33 1 0 1.300210 0.753686 2.390203 34 1 0 0.880835 -2.871540 -1.623589 35 1 0 -1.242722 -0.571737 -2.119373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5863338 0.2045653 0.1852787 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.7183270005 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1159.70582160 A.U. after 8 cycles Convg = 0.5295D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000021463 RMS 0.000004811 Step number 51 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.40D+01 RLast= 1.77D-02 DXMaxT set to 1.25D-01 Eigenvalues --- -0.00018 0.00000 0.00063 0.00177 0.00343 Eigenvalues --- 0.00663 0.00891 0.01083 0.01383 0.01463 Eigenvalues --- 0.01526 0.01681 0.02008 0.02041 0.02070 Eigenvalues --- 0.02252 0.02332 0.02581 0.02856 0.03328 Eigenvalues --- 0.03670 0.04092 0.04655 0.05391 0.05756 Eigenvalues --- 0.05882 0.06024 0.06539 0.07070 0.07391 Eigenvalues --- 0.07493 0.07737 0.09583 0.10436 0.11039 Eigenvalues --- 0.12675 0.13143 0.13650 0.15439 0.15783 Eigenvalues --- 0.15845 0.15948 0.15991 0.16048 0.16098 Eigenvalues --- 0.16135 0.16267 0.16321 0.16915 0.18408 Eigenvalues --- 0.21539 0.22413 0.22894 0.23275 0.23503 Eigenvalues --- 0.23933 0.24390 0.24770 0.25108 0.25630 Eigenvalues --- 0.25951 0.26820 0.28360 0.29209 0.29634 Eigenvalues --- 0.32395 0.33142 0.34047 0.34271 0.34412 Eigenvalues --- 0.34501 0.34525 0.34532 0.34659 0.34670 Eigenvalues --- 0.34703 0.34731 0.34753 0.34796 0.35073 Eigenvalues --- 0.35567 0.35891 0.39364 0.41050 0.41405 Eigenvalues --- 0.42574 0.44045 0.44722 0.45094 0.49090 Eigenvalues --- 0.50696 0.51332 0.51964 0.52162 0.53306 Eigenvalues --- 0.55488 0.61163 0.62302 0.627991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000178 Eigenvector: 1 R1 0.00450 R2 -0.00334 R3 0.00460 R4 0.00018 R5 0.00864 R6 0.00317 R7 0.00252 R8 0.01536 R9 0.00482 R10 0.00523 R11 0.00047 R12 0.00051 R13 -0.00178 R14 -0.00231 R15 0.00293 R16 -0.00192 R17 -0.00098 R18 0.00039 R19 -0.00116 R20 -0.00141 R21 0.00932 R22 -0.00404 R23 -0.00758 R24 0.00073 R25 0.00048 R26 0.00014 R27 -0.00074 R28 -0.00108 R29 0.00470 R30 -0.00160 R31 0.00211 R32 0.00305 R33 -0.00915 R34 -0.00380 R35 0.00165 R36 0.00203 A1 0.00057 A2 -0.00409 A3 -0.01624 A4 -0.02080 A5 -0.01606 A6 0.01959 A7 -0.01651 A8 -0.00301 A9 0.00068 A10 -0.00655 A11 0.00042 A12 -0.00151 A13 -0.00066 A14 -0.00108 A15 0.00009 A16 0.00264 A17 -0.01519 A18 0.01343 A19 -0.00795 A20 0.00225 A21 0.00400 A22 0.00456 A23 -0.00194 A24 -0.02660 A25 0.01634 A26 -0.01820 A27 0.02582 A28 0.00398 A29 -0.00104 A30 -0.00051 A31 0.00102 A32 -0.00102 A33 0.00212 A34 -0.00067 A35 -0.01766 A36 0.00364 A37 0.01158 A38 -0.00240 A39 -0.00308 A40 0.00805 A41 0.00427 A42 -0.00241 A43 -0.00215 A44 -0.00339 A45 0.00985 A46 -0.00552 A47 -0.02215 A48 0.00015 A49 0.02157 A50 -0.00951 A51 0.00252 A52 0.00683 A53 0.04295 A54 -0.04332 A55 0.00075 A56 -0.00014 A57 0.00264 A58 -0.00239 A59 0.00527 A60 0.00409 A61 -0.00954 D1 0.02426 D2 0.00802 D3 0.00024 D4 -0.01359 D5 -0.08071 D6 -0.07883 D7 -0.08070 D8 0.02201 D9 0.04101 D10 -0.04638 D11 -0.02738 D12 -0.03071 D13 -0.07263 D14 -0.07278 D15 0.00556 D16 -0.03636 D17 -0.03651 D18 0.03115 D19 0.04864 D20 -0.00274 D21 0.01476 D22 -0.04151 D23 -0.02790 D24 -0.00852 D25 0.00509 D26 0.00535 D27 -0.01082 D28 0.02626 D29 0.00717 D30 -0.00695 D31 0.00910 D32 -0.00426 D33 0.00875 D34 -0.06184 D35 -0.05936 D36 -0.05117 D37 -0.06397 D38 -0.06149 D39 -0.05330 D40 -0.06135 D41 -0.05886 D42 -0.05068 D43 -0.09499 D44 -0.07486 D45 -0.10336 D46 -0.08322 D47 -0.11264 D48 -0.09250 D49 0.31290 D50 0.34844 D51 0.36184 D52 0.39738 D53 0.35082 D54 0.38635 D55 0.08452 D56 0.06978 D57 0.08236 D58 0.06763 D59 0.08186 D60 0.06712 D61 0.09134 D62 0.07093 D63 0.07834 D64 0.05793 D65 0.09884 D66 0.07843 D67 -0.00338 D68 -0.03646 D69 0.01664 D70 -0.01643 D71 -0.01393 D72 0.00487 D73 -0.03282 D74 -0.01402 D75 -0.01782 D76 -0.03124 D77 0.01540 D78 0.00199 DIIS coeff's: 1.13318 0.17321 -0.28314 -0.01952 -0.03488 DIIS coeff's: 0.09766 -0.04831 -0.02181 -0.00403 0.05142 DIIS coeff's: -0.01415 -0.00620 -0.02342 Cosine: 0.942 > 0.500 Length: 2.278 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00287242 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30368 0.00000 -0.00004 -0.00000 -0.00004 3.30364 R2 3.19819 0.00000 -0.00000 -0.00000 -0.00001 3.19819 R3 2.66395 -0.00001 -0.00001 -0.00001 -0.00002 2.66394 R4 1.83237 -0.00000 -0.00000 -0.00000 -0.00000 1.83237 R5 2.60415 -0.00001 0.00002 0.00001 0.00004 2.60419 R6 1.91808 -0.00000 0.00001 -0.00000 0.00001 1.91809 R7 1.91155 -0.00001 0.00001 -0.00000 0.00001 1.91156 R8 2.83190 -0.00000 0.00013 0.00000 0.00013 2.83203 R9 2.64880 -0.00000 -0.00000 0.00000 0.00000 2.64880 R10 2.51009 -0.00001 0.00001 -0.00000 0.00001 2.51010 R11 2.52581 -0.00000 -0.00001 -0.00000 -0.00001 2.52580 R12 2.53466 0.00001 0.00002 0.00000 0.00002 2.53468 R13 2.55151 0.00001 0.00004 -0.00000 0.00004 2.55155 R14 2.51117 -0.00000 -0.00002 -0.00000 -0.00002 2.51114 R15 2.90916 -0.00000 0.00001 -0.00001 0.00000 2.90916 R16 2.08338 0.00000 -0.00000 -0.00001 -0.00001 2.08337 R17 2.08225 0.00000 -0.00000 0.00001 0.00000 2.08225 R18 2.83438 -0.00000 -0.00000 -0.00001 -0.00001 2.83437 R19 2.06979 0.00000 -0.00001 0.00001 -0.00000 2.06979 R20 2.06859 -0.00000 0.00003 -0.00001 0.00002 2.06861 R21 2.84608 -0.00002 -0.00011 -0.00000 -0.00011 2.84596 R22 2.06794 0.00000 -0.00002 -0.00000 -0.00002 2.06792 R23 2.06332 -0.00000 0.00000 -0.00000 0.00000 2.06332 R24 2.83515 -0.00000 -0.00000 0.00000 -0.00000 2.83515 R25 2.06818 -0.00000 -0.00002 -0.00000 -0.00003 2.06815 R26 2.07239 0.00000 0.00002 0.00001 0.00002 2.07241 R27 2.06125 -0.00000 0.00000 0.00000 0.00001 2.06125 R28 2.83016 -0.00001 0.00000 0.00001 0.00001 2.83017 R29 2.06957 0.00000 0.00005 -0.00001 0.00004 2.06961 R30 2.06701 -0.00000 -0.00008 0.00001 -0.00008 2.06693 R31 2.06278 -0.00001 0.00003 0.00001 0.00003 2.06281 R32 2.67369 -0.00000 -0.00004 -0.00001 -0.00005 2.67364 R33 2.59289 0.00001 0.00003 -0.00001 0.00003 2.59291 R34 2.63884 0.00000 0.00003 -0.00000 0.00003 2.63887 R35 2.04380 -0.00000 -0.00001 0.00000 -0.00001 2.04379 R36 2.06336 -0.00000 0.00000 0.00000 0.00000 2.06336 A1 1.58867 0.00000 -0.00002 0.00001 -0.00001 1.58866 A2 1.90402 -0.00000 0.00000 -0.00001 -0.00001 1.90401 A3 1.96504 -0.00000 -0.00003 -0.00003 -0.00007 1.96497 A4 2.06816 0.00000 -0.00009 0.00002 -0.00008 2.06808 A5 1.97091 -0.00000 -0.00006 -0.00002 -0.00008 1.97083 A6 2.16584 -0.00002 0.00010 -0.00002 0.00008 2.16592 A7 2.12212 0.00002 -0.00008 0.00002 -0.00007 2.12205 A8 1.99522 0.00000 -0.00002 0.00001 -0.00001 1.99522 A9 2.06629 0.00000 0.00000 0.00000 0.00001 2.06630 A10 2.02129 -0.00000 -0.00001 -0.00000 -0.00001 2.02128 A11 1.83881 -0.00000 0.00001 -0.00002 -0.00000 1.83881 A12 1.95870 0.00000 0.00002 0.00000 0.00002 1.95872 A13 1.96075 0.00000 -0.00002 0.00000 -0.00001 1.96074 A14 1.91470 0.00000 -0.00001 -0.00001 -0.00002 1.91469 A15 1.91451 0.00000 -0.00002 0.00002 0.00000 1.91451 A16 1.87627 -0.00000 0.00001 -0.00000 0.00001 1.87628 A17 1.98345 0.00000 -0.00001 0.00001 -0.00000 1.98345 A18 1.88977 -0.00000 -0.00001 0.00000 -0.00001 1.88976 A19 1.88910 0.00000 -0.00003 -0.00000 -0.00003 1.88907 A20 1.92830 -0.00000 0.00002 0.00000 0.00002 1.92833 A21 1.91176 0.00000 -0.00001 -0.00000 -0.00001 1.91175 A22 1.85676 -0.00000 0.00004 -0.00001 0.00003 1.85679 A23 1.96520 -0.00002 0.00002 0.00001 0.00003 1.96524 A24 1.84033 0.00001 -0.00009 0.00003 -0.00005 1.84027 A25 1.85260 0.00001 -0.00003 -0.00002 -0.00005 1.85256 A26 1.97059 0.00001 -0.00008 -0.00001 -0.00010 1.97050 A27 1.95347 -0.00000 0.00018 -0.00001 0.00017 1.95363 A28 1.87320 -0.00000 -0.00002 0.00000 -0.00002 1.87318 A29 1.92422 0.00000 0.00003 0.00000 0.00003 1.92426 A30 1.91413 -0.00000 -0.00006 0.00001 -0.00005 1.91408 A31 1.93366 -0.00000 0.00002 -0.00001 0.00001 1.93368 A32 1.86386 -0.00000 0.00002 0.00000 0.00002 1.86388 A33 1.92373 0.00000 0.00009 0.00001 0.00011 1.92383 A34 1.90283 -0.00000 -0.00010 -0.00002 -0.00013 1.90270 A35 1.93966 0.00000 -0.00009 0.00001 -0.00008 1.93958 A36 1.96124 -0.00000 0.00028 -0.00001 0.00027 1.96151 A37 1.91661 -0.00000 -0.00008 0.00001 -0.00007 1.91654 A38 1.87434 -0.00000 -0.00017 -0.00001 -0.00018 1.87416 A39 1.88556 0.00000 -0.00002 0.00000 -0.00001 1.88554 A40 1.88384 0.00000 0.00007 0.00001 0.00007 1.88391 A41 2.18555 0.00000 0.00001 -0.00000 0.00000 2.18556 A42 2.05595 0.00000 0.00001 -0.00000 0.00001 2.05596 A43 2.04150 -0.00000 -0.00002 0.00001 -0.00002 2.04148 A44 2.02344 -0.00000 -0.00001 -0.00001 -0.00002 2.02343 A45 2.14771 0.00001 0.00003 -0.00000 0.00003 2.14774 A46 2.11069 -0.00001 -0.00002 0.00000 -0.00002 2.11068 A47 2.10230 -0.00001 0.00005 0.00001 0.00006 2.10236 A48 1.92757 -0.00000 0.00003 -0.00000 0.00003 1.92760 A49 2.25298 0.00001 -0.00008 -0.00001 -0.00009 2.25289 A50 2.11899 -0.00002 0.00023 0.00000 0.00023 2.11922 A51 1.94796 0.00000 -0.00002 -0.00000 -0.00002 1.94793 A52 2.21620 0.00002 -0.00021 -0.00000 -0.00021 2.21599 A53 2.14943 -0.00001 0.00014 -0.00000 0.00014 2.14956 A54 2.12349 0.00000 -0.00018 0.00001 -0.00017 2.12332 A55 2.01020 0.00001 0.00004 -0.00001 0.00003 2.01022 A56 1.96533 0.00000 0.00003 -0.00001 0.00002 1.96535 A57 2.17245 -0.00000 -0.00001 -0.00000 -0.00001 2.17244 A58 2.14537 -0.00000 -0.00002 0.00002 -0.00001 2.14536 A59 2.16982 -0.00000 -0.00002 0.00001 -0.00001 2.16981 A60 2.01876 0.00000 0.00006 -0.00000 0.00006 2.01882 A61 2.09450 0.00000 -0.00004 -0.00000 -0.00005 2.09445 D1 -3.12264 0.00000 0.00015 -0.00001 0.00014 -3.12250 D2 -0.00625 0.00000 0.00001 -0.00002 -0.00001 -0.00626 D3 0.00371 -0.00000 -0.00005 0.00001 -0.00003 0.00368 D4 -3.12861 0.00000 0.00011 -0.00002 0.00009 -3.12851 D5 3.13291 0.00000 -0.00026 -0.00009 -0.00035 3.13256 D6 1.05011 0.00000 -0.00027 -0.00007 -0.00034 1.04977 D7 -1.06658 -0.00000 -0.00029 -0.00007 -0.00035 -1.06694 D8 0.14299 -0.00000 -0.00006 0.00004 -0.00003 0.14296 D9 -3.05373 -0.00000 -0.00009 -0.00000 -0.00009 -3.05382 D10 2.49749 -0.00000 -0.00031 -0.00001 -0.00032 2.49717 D11 -0.69924 -0.00000 -0.00033 -0.00005 -0.00038 -0.69961 D12 1.16483 -0.00001 -0.00228 -0.00006 -0.00234 1.16249 D13 -2.96235 -0.00001 -0.00242 -0.00005 -0.00248 -2.96483 D14 -0.97825 -0.00000 -0.00249 -0.00004 -0.00254 -0.98079 D15 -1.97899 -0.00001 -0.00287 -0.00009 -0.00297 -1.98195 D16 0.17701 -0.00001 -0.00302 -0.00008 -0.00310 0.17391 D17 2.16111 -0.00000 -0.00309 -0.00007 -0.00316 2.15795 D18 -0.01559 -0.00001 -0.00117 0.00002 -0.00115 -0.01674 D19 3.13486 -0.00000 -0.00062 -0.00004 -0.00066 3.13420 D20 3.12809 -0.00001 -0.00061 0.00005 -0.00057 3.12752 D21 -0.00465 -0.00000 -0.00007 -0.00001 -0.00008 -0.00472 D22 -3.13981 0.00000 0.00061 0.00002 0.00063 -3.13917 D23 -0.00733 -0.00000 0.00046 0.00005 0.00051 -0.00682 D24 -0.00024 0.00000 0.00007 -0.00001 0.00007 -0.00018 D25 3.13224 0.00000 -0.00008 0.00003 -0.00006 3.13218 D26 0.02050 -0.00000 0.00001 -0.00002 -0.00001 0.02049 D27 3.14058 -0.00000 -0.00010 -0.00002 -0.00012 3.14046 D28 3.12945 0.00000 -0.00003 -0.00005 -0.00008 3.12937 D29 0.04173 0.00000 -0.00001 -0.00001 -0.00002 0.04171 D30 -0.04425 0.00000 0.00002 0.00003 0.00005 -0.04420 D31 3.11869 0.00000 0.00012 0.00003 0.00015 3.11885 D32 0.00586 -0.00000 -0.00005 -0.00001 -0.00006 0.00580 D33 -3.11977 0.00000 -0.00002 -0.00003 -0.00005 -3.11981 D34 3.12276 0.00000 -0.00009 -0.00002 -0.00011 3.12265 D35 -1.01100 -0.00000 -0.00008 -0.00002 -0.00009 -1.01109 D36 0.99501 -0.00000 -0.00005 -0.00002 -0.00008 0.99493 D37 -1.04862 0.00000 -0.00006 -0.00004 -0.00010 -1.04872 D38 1.10081 0.00000 -0.00005 -0.00003 -0.00008 1.10073 D39 3.10682 -0.00000 -0.00003 -0.00004 -0.00007 3.10675 D40 1.00861 0.00000 -0.00007 -0.00003 -0.00010 1.00851 D41 -3.12514 0.00000 -0.00006 -0.00002 -0.00008 -3.12522 D42 -1.11914 -0.00000 -0.00003 -0.00003 -0.00006 -1.11920 D43 1.48405 -0.00000 0.00083 0.00017 0.00100 1.48505 D44 -1.62712 0.00000 0.00100 0.00018 0.00118 -1.62594 D45 -0.64414 0.00000 0.00084 0.00016 0.00100 -0.64314 D46 2.52788 0.00000 0.00101 0.00017 0.00118 2.52906 D47 -2.68401 0.00000 0.00079 0.00017 0.00095 -2.68306 D48 0.48801 0.00000 0.00095 0.00018 0.00113 0.48914 D49 -2.19035 0.00000 0.00186 -0.00008 0.00177 -2.18857 D50 0.93754 0.00000 0.00165 -0.00006 0.00159 0.93913 D51 2.01112 0.00000 0.00201 -0.00012 0.00189 2.01300 D52 -1.14419 -0.00000 0.00181 -0.00010 0.00171 -1.14248 D53 -0.10489 -0.00000 0.00196 -0.00011 0.00186 -0.10304 D54 3.02299 -0.00000 0.00176 -0.00009 0.00167 3.02466 D55 2.29778 0.00000 0.00189 0.00017 0.00206 2.29983 D56 -0.86353 0.00000 0.00179 0.00016 0.00196 -0.86158 D57 -1.93788 0.00000 0.00190 0.00018 0.00207 -1.93580 D58 1.18400 0.00000 0.00180 0.00017 0.00197 1.18597 D59 0.16347 0.00000 0.00174 0.00015 0.00189 0.16536 D60 -2.99784 0.00000 0.00164 0.00014 0.00179 -2.99605 D61 -1.36702 0.00000 -0.00613 -0.00001 -0.00614 -1.37316 D62 1.76427 0.00000 -0.00677 0.00006 -0.00671 1.75756 D63 0.73390 -0.00000 -0.00622 -0.00003 -0.00625 0.72766 D64 -2.41799 -0.00000 -0.00686 0.00004 -0.00682 -2.42481 D65 2.83091 -0.00000 -0.00601 -0.00002 -0.00603 2.82488 D66 -0.32099 -0.00001 -0.00664 0.00004 -0.00660 -0.32759 D67 -0.02836 -0.00000 -0.00019 0.00009 -0.00010 -0.02846 D68 3.12613 -0.00000 -0.00000 0.00007 0.00007 3.12620 D69 3.05543 -0.00000 -0.00022 0.00005 -0.00016 3.05527 D70 -0.07327 0.00000 -0.00002 0.00003 0.00001 -0.07326 D71 0.00718 0.00000 0.00003 0.00002 0.00005 0.00722 D72 -3.12496 0.00001 0.00062 -0.00004 0.00057 -3.12439 D73 3.12078 0.00000 -0.00012 0.00001 -0.00012 3.12066 D74 -0.01136 0.00000 0.00046 -0.00005 0.00041 -0.01095 D75 -3.07938 0.00000 0.00024 -0.00004 0.00020 -3.07918 D76 0.04559 0.00000 0.00021 -0.00001 0.00019 0.04578 D77 0.04953 0.00000 0.00006 -0.00002 0.00003 0.04956 D78 -3.10869 -0.00000 0.00002 0.00000 0.00002 -3.10866 Item Value Threshold Converged? Maximum Force 0.000021 0.002500 YES RMS Force 0.000005 0.001667 YES Maximum Displacement 0.019375 0.010000 NO RMS Displacement 0.002873 0.006667 YES Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,14) 1.7482 -DE/DX = 0.0 ! ! R2 R(1,17) 1.6924 -DE/DX = 0.0 ! ! R3 R(2,7) 1.4097 -DE/DX = 0.0 ! ! R4 R(2,19) 0.9696 -DE/DX = 0.0 ! ! R5 R(3,13) 1.3781 -DE/DX = 0.0 ! ! R6 R(3,20) 1.015 -DE/DX = 0.0 ! ! R7 R(3,21) 1.0115 -DE/DX = 0.0 ! ! R8 R(4,9) 1.4986 -DE/DX = 0.0 ! ! R9 R(4,15) 1.4017 -DE/DX = 0.0 ! ! R10 R(4,17) 1.3283 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3366 -DE/DX = 0.0 ! ! R12 R(5,13) 1.3413 -DE/DX = 0.0 ! ! R13 R(6,12) 1.3502 -DE/DX = 0.0 ! ! R14 R(6,18) 1.3289 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5395 -DE/DX = 0.0 ! ! R16 R(7,22) 1.1025 -DE/DX = 0.0 ! ! R17 R(7,23) 1.1019 -DE/DX = 0.0 ! ! R18 R(8,14) 1.4999 -DE/DX = 0.0 ! ! R19 R(8,24) 1.0953 -DE/DX = 0.0 ! ! R20 R(8,25) 1.0947 -DE/DX = 0.0 ! ! R21 R(9,16) 1.5061 -DE/DX = 0.0 ! ! R22 R(9,26) 1.0943 -DE/DX = 0.0 ! ! R23 R(9,27) 1.0919 -DE/DX = 0.0 ! ! R24 R(10,12) 1.5003 -DE/DX = 0.0 ! ! R25 R(10,28) 1.0944 -DE/DX = 0.0 ! ! R26 R(10,29) 1.0967 -DE/DX = 0.0 ! ! R27 R(10,30) 1.0908 -DE/DX = 0.0 ! ! R28 R(11,15) 1.4977 -DE/DX = 0.0 ! ! R29 R(11,31) 1.0952 -DE/DX = 0.0 ! ! R30 R(11,32) 1.0938 -DE/DX = 0.0 ! ! R31 R(11,33) 1.0916 -DE/DX = 0.0 ! ! R32 R(13,16) 1.4149 -DE/DX = 0.0 ! ! R33 R(14,15) 1.3721 -DE/DX = 0.0 ! ! R34 R(16,18) 1.3964 -DE/DX = 0.0 ! ! R35 R(17,34) 1.0815 -DE/DX = 0.0 ! ! R36 R(18,35) 1.0919 -DE/DX = 0.0 ! ! A1 A(14,1,17) 91.0242 -DE/DX = 0.0 ! ! A2 A(7,2,19) 109.0925 -DE/DX = 0.0 ! ! A3 A(13,3,20) 112.5886 -DE/DX = 0.0 ! ! A4 A(13,3,21) 118.4969 -DE/DX = 0.0 ! ! A5 A(20,3,21) 112.9249 -DE/DX = 0.0 ! ! A6 A(9,4,15) 124.0935 -DE/DX = 0.0 ! ! A7 A(9,4,17) 121.5885 -DE/DX = 0.0 ! ! A8 A(15,4,17) 114.3179 -DE/DX = 0.0 ! ! A9 A(12,5,13) 118.3897 -DE/DX = 0.0 ! ! A10 A(12,6,18) 115.8114 -DE/DX = 0.0 ! ! A11 A(2,7,8) 105.3563 -DE/DX = 0.0 ! ! A12 A(2,7,22) 112.2251 -DE/DX = 0.0 ! ! A13 A(2,7,23) 112.3428 -DE/DX = 0.0 ! ! A14 A(8,7,22) 109.7045 -DE/DX = 0.0 ! ! A15 A(8,7,23) 109.6933 -DE/DX = 0.0 ! ! A16 A(22,7,23) 107.5021 -DE/DX = 0.0 ! ! A17 A(7,8,14) 113.6436 -DE/DX = 0.0 ! ! A18 A(7,8,24) 108.2759 -DE/DX = 0.0 ! ! A19 A(7,8,25) 108.2377 -DE/DX = 0.0 ! ! A20 A(14,8,24) 110.4836 -DE/DX = 0.0 ! ! A21 A(14,8,25) 109.5358 -DE/DX = 0.0 ! ! A22 A(24,8,25) 106.3844 -DE/DX = 0.0 ! ! A23 A(4,9,16) 112.5978 -DE/DX = 0.0 ! ! A24 A(4,9,26) 105.443 -DE/DX = 0.0 ! ! A25 A(4,9,27) 106.1463 -DE/DX = 0.0 ! ! A26 A(16,9,26) 112.9065 -DE/DX = 0.0 ! ! A27 A(16,9,27) 111.9253 -DE/DX = 0.0 ! ! A28 A(26,9,27) 107.3264 -DE/DX = 0.0 ! ! A29 A(12,10,28) 110.2499 -DE/DX = 0.0 ! ! A30 A(12,10,29) 109.6714 -DE/DX = 0.0 ! ! A31 A(12,10,30) 110.7907 -DE/DX = 0.0 ! ! A32 A(28,10,29) 106.7911 -DE/DX = 0.0 ! ! A33 A(28,10,30) 110.2215 -DE/DX = 0.0 ! ! A34 A(29,10,30) 109.0241 -DE/DX = 0.0 ! ! A35 A(15,11,31) 111.1342 -DE/DX = 0.0 ! ! A36 A(15,11,32) 112.371 -DE/DX = 0.0 ! ! A37 A(15,11,33) 109.8135 -DE/DX = 0.0 ! ! A38 A(31,11,32) 107.392 -DE/DX = 0.0 ! ! A39 A(31,11,33) 108.0344 -DE/DX = 0.0 ! ! A40 A(32,11,33) 107.9358 -DE/DX = 0.0 ! ! A41 A(5,12,6) 125.223 -DE/DX = 0.0 ! ! A42 A(5,12,10) 117.7972 -DE/DX = 0.0 ! ! A43 A(6,12,10) 116.9691 -DE/DX = 0.0 ! ! A44 A(3,13,5) 115.9349 -DE/DX = 0.0 ! ! A45 A(3,13,16) 123.0548 -DE/DX = 0.0 ! ! A46 A(5,13,16) 120.9338 -DE/DX = 0.0 ! ! A47 A(1,14,8) 120.4531 -DE/DX = 0.0 ! ! A48 A(1,14,15) 110.4416 -DE/DX = 0.0 ! ! A49 A(8,14,15) 129.0863 -DE/DX = 0.0 ! ! A50 A(4,15,11) 121.4093 -DE/DX = 0.0 ! ! A51 A(4,15,14) 111.6096 -DE/DX = 0.0 ! ! A52 A(11,15,14) 126.9789 -DE/DX = 0.0 ! ! A53 A(9,16,13) 123.1532 -DE/DX = 0.0 ! ! A54 A(9,16,18) 121.6669 -DE/DX = 0.0 ! ! A55 A(13,16,18) 115.1757 -DE/DX = 0.0 ! ! A56 A(1,17,4) 112.6051 -DE/DX = 0.0 ! ! A57 A(1,17,34) 124.4721 -DE/DX = 0.0 ! ! A58 A(4,17,34) 122.9206 -DE/DX = 0.0 ! ! A59 A(6,18,16) 124.3215 -DE/DX = 0.0 ! ! A60 A(6,18,35) 115.6664 -DE/DX = 0.0 ! ! A61 A(16,18,35) 120.0059 -DE/DX = 0.0 ! ! D1 D(17,1,14,8) -178.9138 -DE/DX = 0.0 ! ! D2 D(17,1,14,15) -0.3579 -DE/DX = 0.0 ! ! D3 D(14,1,17,4) 0.2124 -DE/DX = 0.0 ! ! D4 D(14,1,17,34) -179.2561 -DE/DX = 0.0 ! ! D5 D(19,2,7,8) 179.5028 -DE/DX = 0.0 ! ! D6 D(19,2,7,22) 60.1669 -DE/DX = 0.0 ! ! D7 D(19,2,7,23) -61.1107 -DE/DX = 0.0 ! ! D8 D(20,3,13,5) 8.1929 -DE/DX = 0.0 ! ! D9 D(20,3,13,16) -174.966 -DE/DX = 0.0 ! ! D10 D(21,3,13,5) 143.0955 -DE/DX = 0.0 ! ! D11 D(21,3,13,16) -40.0634 -DE/DX = 0.0 ! ! D12 D(15,4,9,16) 66.7401 -DE/DX = 0.0 ! ! D13 D(15,4,9,26) -169.7302 -DE/DX = 0.0 ! ! D14 D(15,4,9,27) -56.0496 -DE/DX = 0.0 ! ! D15 D(17,4,9,16) -113.3877 -DE/DX = 0.0 ! ! D16 D(17,4,9,26) 10.142 -DE/DX = 0.0 ! ! D17 D(17,4,9,27) 123.8226 -DE/DX = 0.0 ! ! D18 D(9,4,15,11) -0.893 -DE/DX = 0.0 ! ! D19 D(9,4,15,14) 179.6141 -DE/DX = 0.0 ! ! D20 D(17,4,15,11) 179.2264 -DE/DX = 0.0 ! ! D21 D(17,4,15,14) -0.2664 -DE/DX = 0.0 ! ! D22 D(9,4,17,1) -179.8978 -DE/DX = 0.0 ! ! D23 D(9,4,17,34) -0.4197 -DE/DX = 0.0 ! ! D24 D(15,4,17,1) -0.0139 -DE/DX = 0.0 ! ! D25 D(15,4,17,34) 179.4641 -DE/DX = 0.0 ! ! D26 D(13,5,12,6) 1.1745 -DE/DX = 0.0 ! ! D27 D(13,5,12,10) 179.942 -DE/DX = 0.0 ! ! D28 D(12,5,13,3) 179.3043 -DE/DX = 0.0 ! ! D29 D(12,5,13,16) 2.3909 -DE/DX = 0.0 ! ! D30 D(18,6,12,5) -2.5353 -DE/DX = 0.0 ! ! D31 D(18,6,12,10) 178.688 -DE/DX = 0.0 ! ! D32 D(12,6,18,16) 0.3355 -DE/DX = 0.0 ! ! D33 D(12,6,18,35) -178.7494 -DE/DX = 0.0 ! ! D34 D(2,7,8,14) 178.921 -DE/DX = 0.0 ! ! D35 D(2,7,8,24) -57.9258 -DE/DX = 0.0 ! ! D36 D(2,7,8,25) 57.0098 -DE/DX = 0.0 ! ! D37 D(22,7,8,14) -60.0814 -DE/DX = 0.0 ! ! D38 D(22,7,8,24) 63.0719 -DE/DX = 0.0 ! ! D39 D(22,7,8,25) 178.0074 -DE/DX = 0.0 ! ! D40 D(23,7,8,14) 57.7893 -DE/DX = 0.0 ! ! D41 D(23,7,8,24) -179.0575 -DE/DX = 0.0 ! ! D42 D(23,7,8,25) -64.1219 -DE/DX = 0.0 ! ! D43 D(7,8,14,1) 85.0296 -DE/DX = 0.0 ! ! D44 D(7,8,14,15) -93.2271 -DE/DX = 0.0 ! ! D45 D(24,8,14,1) -36.9067 -DE/DX = 0.0 ! ! D46 D(24,8,14,15) 144.8367 -DE/DX = 0.0 ! ! D47 D(25,8,14,1) -153.7826 -DE/DX = 0.0 ! ! D48 D(25,8,14,15) 27.9608 -DE/DX = 0.0 ! ! D49 D(4,9,16,13) -125.4975 -DE/DX = 0.0 ! ! D50 D(4,9,16,18) 53.717 -DE/DX = 0.0 ! ! D51 D(26,9,16,13) 115.2284 -DE/DX = 0.0 ! ! D52 D(26,9,16,18) -65.5571 -DE/DX = 0.0 ! ! D53 D(27,9,16,13) -6.01 -DE/DX = 0.0 ! ! D54 D(27,9,16,18) 173.2045 -DE/DX = 0.0 ! ! D55 D(28,10,12,5) 131.6529 -DE/DX = 0.0 ! ! D56 D(28,10,12,6) -49.4768 -DE/DX = 0.0 ! ! D57 D(29,10,12,5) -111.0321 -DE/DX = 0.0 ! ! D58 D(29,10,12,6) 67.8382 -DE/DX = 0.0 ! ! D59 D(30,10,12,5) 9.3664 -DE/DX = 0.0 ! ! D60 D(30,10,12,6) -171.7634 -DE/DX = 0.0 ! ! D61 D(31,11,15,4) -78.3243 -DE/DX = 0.0 ! ! D62 D(31,11,15,14) 101.0854 -DE/DX = 0.0 ! ! D63 D(32,11,15,4) 42.0496 -DE/DX = 0.0 ! ! D64 D(32,11,15,14) -138.5407 -DE/DX = 0.0 ! ! D65 D(33,11,15,4) 162.199 -DE/DX = 0.0 ! ! D66 D(33,11,15,14) -18.3913 -DE/DX = 0.0 ! ! D67 D(3,13,16,9) -1.6247 -DE/DX = 0.0 ! ! D68 D(3,13,16,18) 179.114 -DE/DX = 0.0 ! ! D69 D(5,13,16,9) 175.0633 -DE/DX = 0.0 ! ! D70 D(5,13,16,18) -4.198 -DE/DX = 0.0 ! ! D71 D(1,14,15,4) 0.4111 -DE/DX = 0.0 ! ! D72 D(1,14,15,11) -179.047 -DE/DX = 0.0 ! ! D73 D(8,14,15,4) 178.8073 -DE/DX = 0.0 ! ! D74 D(8,14,15,11) -0.6509 -DE/DX = 0.0 ! ! D75 D(9,16,18,6) -176.4356 -DE/DX = 0.0 ! ! D76 D(9,16,18,35) 2.612 -DE/DX = 0.0 ! ! D77 D(13,16,18,6) 2.8378 -DE/DX = 0.0 ! ! D78 D(13,16,18,35) -178.1146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.778499 0.000000 3 N 6.629732 8.503633 0.000000 4 N 2.521260 5.874648 4.145786 0.000000 5 N 6.976471 8.459865 2.305396 4.731653 0.000000 6 N 5.987048 7.842978 4.130005 4.292796 2.385641 7 C 3.593298 1.409703 7.439290 4.591888 7.332674 8 C 2.822052 2.346621 6.812137 3.757488 7.167571 9 C 3.962071 7.173312 2.992219 1.498575 3.791728 10 C 8.192890 9.146688 4.733068 6.375896 2.430576 11 C 4.043390 4.917321 3.677157 2.528978 4.364766 12 C 6.897291 8.337549 3.533607 4.936484 1.336600 13 C 6.065636 8.032195 1.378059 3.657236 1.341284 14 C 1.748233 3.713801 5.786140 2.294333 6.209373 15 C 2.571868 4.673518 4.414933 1.401686 4.977998 16 C 4.837913 7.394188 2.455162 2.499706 2.398311 17 C 1.692411 6.017490 5.370627 1.328283 5.809757 18 C 4.884145 7.350706 3.670248 3.050383 2.702187 19 H 5.434234 0.969650 9.049644 6.530836 8.783763 20 H 7.598100 9.161667 1.015003 5.134942 2.374730 21 H 6.612608 8.925927 1.011548 4.113262 3.154263 22 H 3.297834 2.092471 7.921095 4.712562 7.666370 23 H 4.006429 2.093414 6.797305 4.435470 6.477646 24 H 2.918862 2.553186 7.700747 4.389629 8.176054 25 H 3.701157 2.544876 6.567748 4.108426 7.101745 26 H 4.164930 7.940315 3.696103 2.077639 4.450991 27 H 4.499505 7.430358 2.575308 2.085170 4.026265 28 H 8.128960 8.675149 5.475635 6.581472 3.213733 29 H 8.756247 10.037540 5.332435 6.950541 3.091065 30 H 8.866011 9.549625 4.670510 6.924070 2.522426 31 H 4.570215 5.086948 3.477193 2.976602 3.616570 32 H 4.671070 5.927861 2.938319 2.765913 4.167819 33 H 4.398924 4.303680 4.541347 3.402285 5.256946 34 H 2.471030 7.025308 5.714774 2.120270 6.124216 35 H 4.266922 7.155473 4.594778 2.896782 3.793398 6 7 8 9 10 6 N 0.000000 7 C 6.568429 0.000000 8 C 6.680805 1.539462 0.000000 9 C 3.778596 5.901268 5.124078 0.000000 10 C 2.431315 8.064130 8.337910 5.708601 0.000000 11 C 4.764576 3.955237 3.218822 3.022497 6.081353 12 C 1.350203 7.162092 7.230677 4.209158 1.500297 13 C 2.754254 6.861726 6.444637 2.569195 3.665511 14 C 5.648805 2.543945 1.499889 3.725541 7.540139 15 C 4.744878 3.490945 2.593724 2.562291 6.554447 16 C 2.410054 6.109954 5.663421 1.506079 4.204955 17 C 4.937811 4.715467 3.918544 2.468888 7.222288 18 C 1.328852 6.009463 5.872893 2.535040 3.636657 19 H 8.043394 1.954919 3.212491 7.794209 9.221729 20 H 4.576447 8.160517 7.606354 3.997354 4.652964 21 H 4.727177 7.840552 7.050138 2.831609 5.564891 22 H 6.569109 1.102476 2.174833 6.075890 8.236151 23 H 5.767433 1.101878 2.174243 5.567910 7.080369 24 H 7.625835 2.151076 1.095287 5.819519 9.380100 25 H 6.970134 2.150114 1.094652 5.308223 8.409466 26 H 4.194465 6.632705 5.829542 1.094307 6.247001 27 H 4.569145 6.268874 5.317941 1.091860 6.211557 28 H 2.665319 7.650284 8.118669 6.148120 1.094435 29 H 2.781409 8.901945 9.169013 6.186385 1.096662 30 H 3.341540 8.551688 8.779633 6.184139 1.090764 31 H 4.001446 4.090072 3.753057 3.253339 5.106770 32 H 5.009583 5.012622 4.132453 2.792521 6.204889 33 H 5.705477 3.606646 2.835350 4.063256 6.860182 34 H 5.121351 5.712268 4.966433 2.726103 7.485580 35 H 2.053034 5.763667 5.660161 2.754184 4.483238 11 12 13 14 15 11 C 0.000000 12 C 4.855695 0.000000 13 C 3.545582 2.300073 0.000000 14 C 2.568616 6.290209 5.354186 0.000000 15 C 1.497656 5.225784 4.040456 1.372096 0.000000 16 C 3.241434 2.704817 1.414856 4.406285 3.194185 17 C 3.693424 5.820584 4.794172 2.454862 2.294006 18 C 3.993375 2.269656 2.373335 4.669616 3.722442 19 H 5.575223 8.545329 8.486464 4.465853 5.374258 20 H 4.411565 3.708045 2.000954 6.673149 5.310924 21 H 4.034775 4.301915 2.062143 5.928162 4.573441 22 H 4.625313 7.342372 7.207459 2.802897 3.871378 23 H 3.511283 6.266455 6.150593 2.784990 3.324618 24 H 4.160049 8.242387 7.382847 2.144549 3.395092 25 H 2.902321 7.326446 6.382917 2.132133 2.777796 26 H 4.067950 4.765986 3.279977 4.356578 3.391697 27 H 2.901084 4.736592 2.695455 4.030536 2.790143 28 H 6.199561 2.141333 4.346633 7.456931 6.623625 29 H 6.959072 2.135713 4.252197 8.279547 7.301091 30 H 6.306692 2.145322 3.860304 8.053314 6.996670 31 H 1.095169 3.989622 3.082613 3.172114 2.150609 32 H 1.093812 4.926582 3.182520 3.374931 2.164803 33 H 1.091577 5.746791 4.537227 2.715148 2.131381 34 H 4.631781 6.083901 5.107422 3.524641 3.315327 35 H 4.365181 3.247827 3.380434 4.405629 3.716474 16 17 18 19 20 16 C 0.000000 17 C 3.486051 0.000000 18 C 1.396415 3.682131 0.000000 19 H 7.872140 6.655977 7.687960 0.000000 20 H 3.308836 6.370268 4.371420 9.665919 0.000000 21 H 2.740884 5.250780 4.065512 9.542310 1.689180 22 H 6.294507 4.558545 6.002434 2.355200 8.692612 23 H 5.524692 4.786150 5.364086 2.362245 7.447268 24 H 6.528148 4.294677 6.747035 3.451532 8.528383 25 H 5.813920 4.545197 6.207951 3.448931 7.284321 26 H 2.179167 2.494412 2.922322 8.563507 4.665892 27 H 2.165291 3.152968 3.440223 8.123485 3.573357 28 H 4.688176 7.351981 3.926462 8.646134 5.471407 29 H 4.698422 7.689521 4.012996 10.102264 5.244612 30 H 4.704138 7.893766 4.409822 9.638322 4.367094 31 H 2.949460 4.145091 3.484531 5.584547 4.095309 32 H 3.128753 4.032583 4.195419 6.620221 3.674249 33 H 4.326746 4.414322 5.016765 5.009140 5.169313 34 H 3.747623 1.081532 3.850477 7.631278 6.713532 35 H 2.160363 3.126699 1.091881 7.482416 5.373656 21 22 23 24 25 21 H 0.000000 22 H 8.287696 0.000000 23 H 7.311768 1.777714 0.000000 24 H 7.844483 2.502939 3.065491 0.000000 25 H 6.832035 3.065045 2.508642 1.753374 0.000000 26 H 3.330774 6.670549 6.388730 6.403638 6.127467 27 H 2.202097 6.596499 5.964159 5.984696 5.302264 28 H 6.340229 7.777434 6.634446 9.161276 8.237639 29 H 6.058276 8.980498 7.953197 10.181297 9.312769 30 H 5.561898 8.843117 7.535378 9.848141 8.720430 31 H 4.076083 4.716126 3.375101 4.797227 3.518721 32 H 3.166635 5.674830 4.602793 4.969942 3.728617 33 H 4.905437 4.470707 3.260805 3.742105 2.191055 34 H 5.480363 5.444770 5.778646 5.264832 5.617882 35 H 4.858687 5.571345 5.256075 6.428912 6.175610 26 27 28 29 30 26 H 0.000000 27 H 1.761063 0.000000 28 H 6.734563 6.727484 0.000000 29 H 6.560482 6.752125 1.758950 0.000000 30 H 6.798867 6.520603 1.792431 1.781088 0.000000 31 H 4.327586 3.331885 5.164394 6.035195 5.325248 32 H 3.822120 2.304257 6.502502 7.042237 6.323104 33 H 5.077064 3.848568 6.886486 7.801123 7.011390 34 H 2.292884 3.481811 7.686175 7.810745 8.214975 35 H 2.894474 3.809869 4.618510 4.756424 5.353721 31 32 33 34 35 31 H 0.000000 32 H 1.764071 0.000000 33 H 1.769501 1.767297 0.000000 34 H 5.021274 4.837357 5.424819 0.000000 35 H 4.004073 4.702768 5.344111 3.169288 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.817298 -1.421802 -1.119245 2 8 0 4.563234 2.751597 0.419748 3 7 0 -2.928772 -0.882987 2.143531 4 7 0 0.541516 -1.506140 -0.037370 5 7 0 -3.629031 0.645741 0.566356 6 7 0 -2.735436 0.754814 -1.642914 7 6 0 3.547951 1.962606 -0.158143 8 6 0 3.538025 0.653589 0.651993 9 6 0 -0.867054 -1.932215 0.245686 10 6 0 -4.466271 2.326890 -0.976520 11 6 0 0.547274 0.258227 1.774453 12 6 0 -3.553759 1.179777 -0.656606 13 6 0 -2.819439 -0.381179 0.864750 14 6 0 2.493308 -0.324190 0.202344 15 6 0 1.214500 -0.498968 0.667909 16 6 0 -1.872059 -0.856557 -0.072429 17 6 0 1.260230 -2.074032 -0.999288 18 6 0 -1.918204 -0.244125 -1.326531 19 1 0 4.621862 3.593091 -0.058447 20 1 0 -3.711547 -0.485319 2.652798 21 1 0 -2.836154 -1.881013 2.279901 22 1 0 3.745417 1.741134 -1.219940 23 1 0 2.558467 2.443743 -0.098441 24 1 0 4.535061 0.204314 0.590958 25 1 0 3.376041 0.903796 1.705283 26 1 0 -1.019041 -2.843870 -0.340226 27 1 0 -0.892645 -2.215181 1.299931 28 1 0 -3.901561 3.142747 -1.438330 29 1 0 -5.217813 2.007701 -1.708621 30 1 0 -4.973157 2.680684 -0.077820 31 1 0 -0.125273 1.026196 1.377843 32 1 0 -0.045580 -0.391298 2.424889 33 1 0 1.300210 0.753686 2.390203 34 1 0 0.880835 -2.871540 -1.623589 35 1 0 -1.242722 -0.571737 -2.119373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5863338 0.2045653 0.1852787 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.10207 -19.25537 -14.60238 -14.47466 -14.43934 Alpha occ. eigenvalues -- -14.43487 -10.44770 -10.41251 -10.40600 -10.39969 Alpha occ. eigenvalues -- -10.39595 -10.36985 -10.35937 -10.35544 -10.33862 Alpha occ. eigenvalues -- -10.33715 -10.33284 -10.26947 -8.16300 -6.12686 Alpha occ. eigenvalues -- -6.12283 -6.12057 -1.19299 -1.13177 -1.10535 Alpha occ. eigenvalues -- -1.04698 -1.02228 -0.97920 -0.96768 -0.93802 Alpha occ. eigenvalues -- -0.89887 -0.87057 -0.85094 -0.81431 -0.79091 Alpha occ. eigenvalues -- -0.76807 -0.74995 -0.73160 -0.72163 -0.68772 Alpha occ. eigenvalues -- -0.67202 -0.65090 -0.63733 -0.62877 -0.62373 Alpha occ. eigenvalues -- -0.60820 -0.59795 -0.58499 -0.57769 -0.57391 Alpha occ. eigenvalues -- -0.55584 -0.55472 -0.55082 -0.54201 -0.53913 Alpha occ. eigenvalues -- -0.53525 -0.52844 -0.50351 -0.49559 -0.49438 Alpha occ. eigenvalues -- -0.47899 -0.46677 -0.45532 -0.45153 -0.41223 Alpha occ. eigenvalues -- -0.40668 -0.39794 -0.38121 -0.35843 -0.35601 Alpha virt. eigenvalues -- -0.21659 -0.15231 -0.14481 -0.14336 -0.12927 Alpha virt. eigenvalues -- -0.08145 -0.06257 -0.05114 -0.03319 -0.03200 Alpha virt. eigenvalues -- -0.01955 -0.00712 0.00656 0.00678 0.01391 Alpha virt. eigenvalues -- 0.02307 0.02541 0.03563 0.03764 0.04527 Alpha virt. eigenvalues -- 0.04955 0.06259 0.07186 0.07494 0.08417 Alpha virt. eigenvalues -- 0.08943 0.09621 0.10455 0.10846 0.12131 Alpha virt. eigenvalues -- 0.12990 0.13032 0.13651 0.14938 0.16929 Alpha virt. eigenvalues -- 0.18895 0.20985 0.21677 0.22823 0.24216 Alpha virt. eigenvalues -- 0.25313 0.26306 0.27850 0.30531 0.31585 Alpha virt. eigenvalues -- 0.33279 0.34072 0.34454 0.37282 0.37706 Alpha virt. eigenvalues -- 0.38826 0.40451 0.41803 0.43341 0.44229 Alpha virt. eigenvalues -- 0.44545 0.45720 0.46276 0.47214 0.48609 Alpha virt. eigenvalues -- 0.48820 0.49713 0.50372 0.51317 0.52163 Alpha virt. eigenvalues -- 0.52786 0.53820 0.55095 0.55773 0.56667 Alpha virt. eigenvalues -- 0.56979 0.58162 0.58631 0.59307 0.61405 Alpha virt. eigenvalues -- 0.62689 0.63352 0.64254 0.64772 0.66041 Alpha virt. eigenvalues -- 0.67629 0.68258 0.69746 0.70479 0.71740 Alpha virt. eigenvalues -- 0.72412 0.73368 0.73474 0.74838 0.75526 Alpha virt. eigenvalues -- 0.76265 0.76719 0.77236 0.77518 0.78087 Alpha virt. eigenvalues -- 0.78755 0.79501 0.80446 0.81264 0.81545 Alpha virt. eigenvalues -- 0.83422 0.83871 0.84736 0.84770 0.85512 Alpha virt. eigenvalues -- 0.86406 0.86760 0.87988 0.88192 0.89645 Alpha virt. eigenvalues -- 0.89990 0.92840 0.94657 0.95420 0.98597 Alpha virt. eigenvalues -- 1.01702 1.03234 1.03534 1.06063 1.06846 Alpha virt. eigenvalues -- 1.09571 1.12876 1.14209 1.15667 1.17967 Alpha virt. eigenvalues -- 1.18980 1.22060 1.24671 1.25476 1.26819 Alpha virt. eigenvalues -- 1.27565 1.28668 1.30939 1.34714 1.36463 Alpha virt. eigenvalues -- 1.38236 1.38446 1.40180 1.42004 1.43785 Alpha virt. eigenvalues -- 1.46155 1.47420 1.49098 1.49623 1.54042 Alpha virt. eigenvalues -- 1.54917 1.57812 1.61327 1.62748 1.63217 Alpha virt. eigenvalues -- 1.64693 1.66226 1.67370 1.68639 1.70659 Alpha virt. eigenvalues -- 1.71875 1.73499 1.74659 1.75086 1.77114 Alpha virt. eigenvalues -- 1.78865 1.79428 1.81809 1.82827 1.84585 Alpha virt. eigenvalues -- 1.84840 1.87743 1.90482 1.91721 1.94188 Alpha virt. eigenvalues -- 1.96259 1.97171 2.00369 2.01654 2.03265 Alpha virt. eigenvalues -- 2.04172 2.05050 2.07610 2.08616 2.10285 Alpha virt. eigenvalues -- 2.11563 2.13150 2.14847 2.16371 2.16954 Alpha virt. eigenvalues -- 2.18754 2.19909 2.21690 2.22569 2.23145 Alpha virt. eigenvalues -- 2.24884 2.26298 2.27759 2.29515 2.30378 Alpha virt. eigenvalues -- 2.31907 2.32317 2.33472 2.36970 2.37146 Alpha virt. eigenvalues -- 2.41293 2.43651 2.46497 2.47758 2.50491 Alpha virt. eigenvalues -- 2.53661 2.54472 2.58132 2.62193 2.62998 Alpha virt. eigenvalues -- 2.65542 2.67276 2.71920 2.77096 2.81891 Alpha virt. eigenvalues -- 2.84046 2.89784 2.97631 3.07240 3.29606 Alpha virt. eigenvalues -- 3.66887 3.74759 3.76018 3.83612 3.92872 Alpha virt. eigenvalues -- 3.94586 3.99943 4.05157 4.08193 4.10502 Alpha virt. eigenvalues -- 4.12262 4.14797 4.19574 4.26094 4.33159 Alpha virt. eigenvalues -- 4.34144 4.43793 4.50666 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S 0.439123 2 O -0.601663 3 N -0.778352 4 N -0.352669 5 N -0.488732 6 N -0.421953 7 C -0.015688 8 C -0.348293 9 C -0.287991 10 C -0.505512 11 C -0.529745 12 C 0.433055 13 C 0.442267 14 C -0.216604 15 C 0.388750 16 C 0.103013 17 C -0.109887 18 C 0.012448 19 H 0.416598 20 H 0.366746 21 H 0.341989 22 H 0.141061 23 H 0.139905 24 H 0.204245 25 H 0.205417 26 H 0.212763 27 H 0.205219 28 H 0.187719 29 H 0.196852 30 H 0.186417 31 H 0.220368 32 H 0.203870 33 H 0.206424 34 H 0.259269 35 H 0.143573 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.439123 2 O -0.185064 3 N -0.069617 4 N -0.352669 5 N -0.488732 6 N -0.421953 7 C 0.265279 8 C 0.061368 9 C 0.129991 10 C 0.065476 11 C 0.100917 12 C 0.433055 13 C 0.442267 14 C -0.216604 15 C 0.388750 16 C 0.103013 17 C 0.149381 18 C 0.156020 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 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 6110.8628 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4887 Y= -4.8163 Z= 0.5636 Tot= 5.4506 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C12H17N4O1S1(1+)\MILO\22-Oct-2 006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Thiamin_3668\\1,1\S,-1.10851 24596,-2.7317388304,1.587514964\O,3.0349563889,-4.3985367805,-0.111749 4831\N,0.4120130078,3.6538433116,0.6570909372\N,-0.849937506,-0.236420 62,1.3359659307\N,0.0312273066,3.3690755704,-1.5987375061\N,-1.3601915 853,1.6471320216,-2.4876408855\C,1.8861782586,-3.5868043904,-0.2048240 049\C,1.6734766432,-3.0176325538,1.2096529579\C,-1.2131306688,1.215663 0941,1.2633583422\C,-0.2587141824,3.1943140579,-4.0056221448\C,1.61125 44497,0.1892411196,0.9396386489\C,-0.535195839,2.708562321,-2.61332406 78\C,-0.2088964211,2.9456679491,-0.3488940088\C,0.4964221414,-2.094071 4563,1.3156970728\C,0.455459562,-0.7277236071,1.1971036513\C,-1.000236 9998,1.7975280719,-0.1093696487\C,-1.7677972875,-1.173612291,1.5446331 289\C,-1.5676786511,1.2193245138,-1.2467636659\H,3.2150817145,-4.79383 14437,-0.9786506361\H,0.8702528504,4.4933743241,0.3173342969\H,-0.0888 631499,3.8014682213,1.5234395602\H,0.9954397327,-4.1585581467,-0.51326 66827\H,2.0142660818,-2.7603466691,-0.9222475804\H,1.5659499812,-3.856 9831727,1.9050539893\H,2.5835780792,-2.4861739492,1.5055079235\H,-2.25 50478657,1.2722681123,1.5930751736\H,-0.6054161839,1.7187645059,2.0181 632132\H,0.0287615869,2.3568524108,-4.6488977207\H,-1.1717136295,3.624 4724487,-4.4346483456\H,0.5245315869,3.953446871,-4.0024413906\H,1.646 1019391,0.49514538,-0.1113623847\H,1.5628610159,1.0998072176,1.5437515 004\H,2.5474684881,-0.3205771408,1.174433094\H,-2.8170994811,-0.948976 383,1.6795975371\H,-2.2182290977,0.3478099861,-1.149552007\\Version=IA 64L-G03RevC.02\State=1-A\HF=-1159.7058216\RMSD=5.295e-09\RMSF=5.437e-0 6\Dipole=-0.8025296,-0.4544947,1.935945\PG=C01 [X(C12H17N4O1S1)]\\@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 1 hours 12 minutes 4.7 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 04:38:02 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-2713.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31228. 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 22-Oct-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 ------------------------------------------------- ------------ Thiamin_3668 ------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 1 Multiplicity = 1 S,0,-1.1085124596,-2.7317388304,1.587514964 O,0,3.0349563889,-4.3985367805,-0.1117494831 N,0,0.4120130078,3.6538433116,0.6570909372 N,0,-0.849937506,-0.23642062,1.3359659307 N,0,0.0312273066,3.3690755704,-1.5987375061 N,0,-1.3601915853,1.6471320216,-2.4876408855 C,0,1.8861782586,-3.5868043904,-0.2048240049 C,0,1.6734766432,-3.0176325538,1.2096529579 C,0,-1.2131306688,1.2156630941,1.2633583422 C,0,-0.2587141824,3.1943140579,-4.0056221448 C,0,1.6112544497,0.1892411196,0.9396386489 C,0,-0.535195839,2.708562321,-2.6133240678 C,0,-0.2088964211,2.9456679491,-0.3488940088 C,0,0.4964221414,-2.0940714563,1.3156970728 C,0,0.455459562,-0.7277236071,1.1971036513 C,0,-1.0002369998,1.7975280719,-0.1093696487 C,0,-1.7677972875,-1.173612291,1.5446331289 C,0,-1.5676786511,1.2193245138,-1.2467636659 H,0,3.2150817145,-4.7938314437,-0.9786506361 H,0,0.8702528504,4.4933743241,0.3173342969 H,0,-0.0888631499,3.8014682213,1.5234395602 H,0,0.9954397327,-4.1585581467,-0.5132666827 H,0,2.0142660818,-2.7603466691,-0.9222475804 H,0,1.5659499812,-3.8569831727,1.9050539893 H,0,2.5835780792,-2.4861739492,1.5055079235 H,0,-2.2550478657,1.2722681123,1.5930751736 H,0,-0.6054161839,1.7187645059,2.0181632132 H,0,0.0287615869,2.3568524108,-4.6488977207 H,0,-1.1717136295,3.6244724487,-4.4346483456 H,0,0.5245315869,3.953446871,-4.0024413906 H,0,1.6461019391,0.49514538,-0.1113623847 H,0,1.5628610159,1.0998072176,1.5437515004 H,0,2.5474684881,-0.3205771408,1.174433094 H,0,-2.8170994811,-0.948976383,1.6795975371 H,0,-2.2182290977,0.3478099861,-1.149552007 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.778499 0.000000 3 N 6.629732 8.503633 0.000000 4 N 2.521260 5.874648 4.145786 0.000000 5 N 6.976471 8.459865 2.305396 4.731653 0.000000 6 N 5.987048 7.842978 4.130005 4.292796 2.385641 7 C 3.593298 1.409703 7.439290 4.591888 7.332674 8 C 2.822052 2.346621 6.812137 3.757488 7.167571 9 C 3.962071 7.173312 2.992219 1.498575 3.791728 10 C 8.192890 9.146688 4.733068 6.375896 2.430576 11 C 4.043390 4.917321 3.677157 2.528978 4.364766 12 C 6.897291 8.337549 3.533607 4.936484 1.336600 13 C 6.065636 8.032195 1.378059 3.657236 1.341284 14 C 1.748233 3.713801 5.786140 2.294333 6.209373 15 C 2.571868 4.673518 4.414933 1.401686 4.977998 16 C 4.837913 7.394188 2.455162 2.499706 2.398311 17 C 1.692411 6.017490 5.370627 1.328283 5.809757 18 C 4.884145 7.350706 3.670248 3.050383 2.702187 19 H 5.434234 0.969650 9.049644 6.530836 8.783763 20 H 7.598100 9.161667 1.015003 5.134942 2.374730 21 H 6.612608 8.925927 1.011548 4.113262 3.154263 22 H 3.297834 2.092471 7.921095 4.712562 7.666370 23 H 4.006429 2.093414 6.797305 4.435470 6.477646 24 H 2.918862 2.553186 7.700747 4.389629 8.176054 25 H 3.701157 2.544876 6.567748 4.108426 7.101745 26 H 4.164930 7.940315 3.696103 2.077639 4.450991 27 H 4.499505 7.430358 2.575308 2.085170 4.026265 28 H 8.128960 8.675149 5.475635 6.581472 3.213733 29 H 8.756247 10.037540 5.332435 6.950541 3.091065 30 H 8.866011 9.549625 4.670510 6.924070 2.522426 31 H 4.570215 5.086948 3.477193 2.976602 3.616570 32 H 4.671070 5.927861 2.938319 2.765913 4.167819 33 H 4.398924 4.303680 4.541347 3.402285 5.256946 34 H 2.471030 7.025308 5.714774 2.120270 6.124216 35 H 4.266922 7.155473 4.594778 2.896782 3.793398 6 7 8 9 10 6 N 0.000000 7 C 6.568429 0.000000 8 C 6.680805 1.539462 0.000000 9 C 3.778596 5.901268 5.124078 0.000000 10 C 2.431315 8.064130 8.337910 5.708601 0.000000 11 C 4.764576 3.955237 3.218822 3.022497 6.081353 12 C 1.350203 7.162092 7.230677 4.209158 1.500297 13 C 2.754254 6.861726 6.444637 2.569195 3.665511 14 C 5.648805 2.543945 1.499889 3.725541 7.540139 15 C 4.744878 3.490945 2.593724 2.562291 6.554447 16 C 2.410054 6.109954 5.663421 1.506079 4.204955 17 C 4.937811 4.715467 3.918544 2.468888 7.222288 18 C 1.328852 6.009463 5.872893 2.535040 3.636657 19 H 8.043394 1.954919 3.212491 7.794209 9.221729 20 H 4.576447 8.160517 7.606354 3.997354 4.652964 21 H 4.727177 7.840552 7.050138 2.831609 5.564891 22 H 6.569109 1.102476 2.174833 6.075890 8.236151 23 H 5.767433 1.101878 2.174243 5.567910 7.080369 24 H 7.625835 2.151076 1.095287 5.819519 9.380100 25 H 6.970134 2.150114 1.094652 5.308223 8.409466 26 H 4.194465 6.632705 5.829542 1.094307 6.247001 27 H 4.569145 6.268874 5.317941 1.091860 6.211557 28 H 2.665319 7.650284 8.118669 6.148120 1.094435 29 H 2.781409 8.901945 9.169013 6.186385 1.096662 30 H 3.341540 8.551688 8.779633 6.184139 1.090764 31 H 4.001446 4.090072 3.753057 3.253339 5.106770 32 H 5.009583 5.012622 4.132453 2.792521 6.204889 33 H 5.705477 3.606646 2.835350 4.063256 6.860182 34 H 5.121351 5.712268 4.966433 2.726103 7.485580 35 H 2.053034 5.763667 5.660161 2.754184 4.483238 11 12 13 14 15 11 C 0.000000 12 C 4.855695 0.000000 13 C 3.545582 2.300073 0.000000 14 C 2.568616 6.290209 5.354186 0.000000 15 C 1.497656 5.225784 4.040456 1.372096 0.000000 16 C 3.241434 2.704817 1.414856 4.406285 3.194185 17 C 3.693424 5.820584 4.794172 2.454862 2.294006 18 C 3.993375 2.269656 2.373335 4.669616 3.722442 19 H 5.575223 8.545329 8.486464 4.465853 5.374258 20 H 4.411565 3.708045 2.000954 6.673149 5.310924 21 H 4.034775 4.301915 2.062143 5.928162 4.573441 22 H 4.625313 7.342372 7.207459 2.802897 3.871378 23 H 3.511283 6.266455 6.150593 2.784990 3.324618 24 H 4.160049 8.242387 7.382847 2.144549 3.395092 25 H 2.902321 7.326446 6.382917 2.132133 2.777796 26 H 4.067950 4.765986 3.279977 4.356578 3.391697 27 H 2.901084 4.736592 2.695455 4.030536 2.790143 28 H 6.199561 2.141333 4.346633 7.456931 6.623625 29 H 6.959072 2.135713 4.252197 8.279547 7.301091 30 H 6.306692 2.145322 3.860304 8.053314 6.996670 31 H 1.095169 3.989622 3.082613 3.172114 2.150609 32 H 1.093812 4.926582 3.182520 3.374931 2.164803 33 H 1.091577 5.746791 4.537227 2.715148 2.131381 34 H 4.631781 6.083901 5.107422 3.524641 3.315327 35 H 4.365181 3.247827 3.380434 4.405629 3.716474 16 17 18 19 20 16 C 0.000000 17 C 3.486051 0.000000 18 C 1.396415 3.682131 0.000000 19 H 7.872140 6.655977 7.687960 0.000000 20 H 3.308836 6.370268 4.371420 9.665919 0.000000 21 H 2.740884 5.250780 4.065512 9.542310 1.689180 22 H 6.294507 4.558545 6.002434 2.355200 8.692612 23 H 5.524692 4.786150 5.364086 2.362245 7.447268 24 H 6.528148 4.294677 6.747035 3.451532 8.528383 25 H 5.813920 4.545197 6.207951 3.448931 7.284321 26 H 2.179167 2.494412 2.922322 8.563507 4.665892 27 H 2.165291 3.152968 3.440223 8.123485 3.573357 28 H 4.688176 7.351981 3.926462 8.646134 5.471407 29 H 4.698422 7.689521 4.012996 10.102264 5.244612 30 H 4.704138 7.893766 4.409822 9.638322 4.367094 31 H 2.949460 4.145091 3.484531 5.584547 4.095309 32 H 3.128753 4.032583 4.195419 6.620221 3.674249 33 H 4.326746 4.414322 5.016765 5.009140 5.169313 34 H 3.747623 1.081532 3.850477 7.631278 6.713532 35 H 2.160363 3.126699 1.091881 7.482416 5.373656 21 22 23 24 25 21 H 0.000000 22 H 8.287696 0.000000 23 H 7.311768 1.777714 0.000000 24 H 7.844483 2.502939 3.065491 0.000000 25 H 6.832035 3.065045 2.508642 1.753374 0.000000 26 H 3.330774 6.670549 6.388730 6.403638 6.127467 27 H 2.202097 6.596499 5.964159 5.984696 5.302264 28 H 6.340229 7.777434 6.634446 9.161276 8.237639 29 H 6.058276 8.980498 7.953197 10.181297 9.312769 30 H 5.561898 8.843117 7.535378 9.848141 8.720430 31 H 4.076083 4.716126 3.375101 4.797227 3.518721 32 H 3.166635 5.674830 4.602793 4.969942 3.728617 33 H 4.905437 4.470707 3.260805 3.742105 2.191055 34 H 5.480363 5.444770 5.778646 5.264832 5.617882 35 H 4.858687 5.571345 5.256075 6.428912 6.175610 26 27 28 29 30 26 H 0.000000 27 H 1.761063 0.000000 28 H 6.734563 6.727484 0.000000 29 H 6.560482 6.752125 1.758950 0.000000 30 H 6.798867 6.520603 1.792431 1.781088 0.000000 31 H 4.327586 3.331885 5.164394 6.035195 5.325248 32 H 3.822120 2.304257 6.502502 7.042237 6.323104 33 H 5.077064 3.848568 6.886486 7.801123 7.011390 34 H 2.292884 3.481811 7.686175 7.810745 8.214975 35 H 2.894474 3.809869 4.618510 4.756424 5.353721 31 32 33 34 35 31 H 0.000000 32 H 1.764071 0.000000 33 H 1.769501 1.767297 0.000000 34 H 5.021274 4.837357 5.424819 0.000000 35 H 4.004073 4.702768 5.344111 3.169288 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.817298 -1.421802 -1.119245 2 8 0 4.563234 2.751597 0.419748 3 7 0 -2.928772 -0.882987 2.143531 4 7 0 0.541516 -1.506140 -0.037370 5 7 0 -3.629031 0.645741 0.566356 6 7 0 -2.735436 0.754814 -1.642914 7 6 0 3.547951 1.962606 -0.158143 8 6 0 3.538025 0.653589 0.651993 9 6 0 -0.867054 -1.932215 0.245686 10 6 0 -4.466271 2.326890 -0.976520 11 6 0 0.547274 0.258227 1.774453 12 6 0 -3.553759 1.179777 -0.656606 13 6 0 -2.819439 -0.381179 0.864750 14 6 0 2.493308 -0.324190 0.202344 15 6 0 1.214500 -0.498968 0.667909 16 6 0 -1.872059 -0.856557 -0.072429 17 6 0 1.260230 -2.074032 -0.999288 18 6 0 -1.918204 -0.244125 -1.326531 19 1 0 4.621862 3.593091 -0.058447 20 1 0 -3.711547 -0.485319 2.652798 21 1 0 -2.836154 -1.881013 2.279901 22 1 0 3.745417 1.741134 -1.219940 23 1 0 2.558467 2.443743 -0.098441 24 1 0 4.535061 0.204314 0.590958 25 1 0 3.376041 0.903796 1.705283 26 1 0 -1.019041 -2.843870 -0.340226 27 1 0 -0.892645 -2.215181 1.299931 28 1 0 -3.901561 3.142747 -1.438330 29 1 0 -5.217813 2.007701 -1.708621 30 1 0 -4.973157 2.680684 -0.077820 31 1 0 -0.125273 1.026196 1.377843 32 1 0 -0.045580 -0.391298 2.424889 33 1 0 1.300210 0.753686 2.390203 34 1 0 0.880835 -2.871540 -1.623589 35 1 0 -1.242722 -0.571737 -2.119373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5863338 0.2045653 0.1852787 257 basis functions, 390 primitive gaussians, 257 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.7183270005 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -1152.72125479 A.U. after 13 cycles Convg = 0.2794D-08 -V/T = 2.0093 S**2 = 0.0000 NROrb= 257 NOA= 70 NOB= 70 NVA= 187 NVB= 187 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 S Isotropic = 318.1826 Anisotropy = 248.9476 XX= 264.2254 YX= -10.9451 ZX= 119.3005 XY= -24.1602 YY= 371.1138 ZY= -98.4282 XZ= 133.3921 YZ= -84.4759 ZZ= 319.2087 Eigenvalues: 152.5337 317.8665 484.1477 2 O Isotropic = 315.8761 Anisotropy = 102.9827 XX= 280.7218 YX= -5.3314 ZX= -6.0826 XY= 21.9996 YY= 362.9529 ZY= -25.0368 XZ= -22.6695 YZ= -53.7275 ZZ= 303.9537 Eigenvalues: 272.1128 290.9842 384.5313 3 N Isotropic = 202.5419 Anisotropy = 72.6207 XX= 181.2816 YX= 25.1832 ZX= 18.9114 XY= 11.1964 YY= 175.9677 ZY= 0.0298 XZ= -15.9823 YZ= -13.2091 ZZ= 250.3764 Eigenvalues: 159.8505 196.8194 250.9557 4 N Isotropic = 68.4491 Anisotropy = 171.0718 XX= 23.6555 YX= -56.9778 ZX= 31.3145 XY= -62.0229 YY= 86.4860 ZY= -68.6501 XZ= 13.8275 YZ= -71.9063 ZZ= 95.2058 Eigenvalues: -16.0964 38.9468 182.4969 5 N Isotropic = 23.0733 Anisotropy = 365.2296 XX= 92.3765 YX= 167.7251 ZX= 48.7055 XY= 137.3231 YY= 47.5021 ZY= 122.7582 XZ= 42.2061 YZ= 131.2080 ZZ= -70.6586 Eigenvalues: -162.5681 -34.7716 266.5598 6 N Isotropic = -0.3783 Anisotropy = 457.5134 XX= 22.6307 YX= 238.2103 ZX= 126.4260 XY= 250.6858 YY= 23.9780 ZY= 34.7983 XZ= 107.5472 YZ= 51.4597 ZZ= -47.7434 Eigenvalues: -237.8005 -67.9650 304.6307 7 C Isotropic = 146.6327 Anisotropy = 60.3480 XX= 149.7293 YX= 23.9764 ZX= 13.7522 XY= 34.6027 YY= 158.0805 ZY= 12.8184 XZ= 7.8793 YZ= 4.3772 ZZ= 132.0881 Eigenvalues: 123.2135 129.8198 186.8647 8 C Isotropic = 175.7152 Anisotropy = 30.3431 XX= 170.6041 YX= 10.8057 ZX= 16.8917 XY= 16.5137 YY= 188.5668 ZY= -5.3336 XZ= 13.6346 YZ= -12.1375 ZZ= 167.9746 Eigenvalues: 147.8650 183.3366 195.9439 9 C Isotropic = 154.9129 Anisotropy = 53.0546 XX= 184.8593 YX= 14.1168 ZX= -10.1802 XY= 10.5752 YY= 150.3095 ZY= -7.8000 XZ= -4.7135 YZ= -7.2512 ZZ= 129.5699 Eigenvalues: 126.9143 147.5419 190.2826 10 C Isotropic = 179.7105 Anisotropy = 40.4051 XX= 180.1576 YX= -21.4773 ZX= -1.1568 XY= -21.2029 YY= 188.9991 ZY= -1.3457 XZ= 1.5614 YZ= -6.5100 ZZ= 169.9747 Eigenvalues: 162.0813 170.4029 206.6472 11 C Isotropic = 192.5392 Anisotropy = 18.8275 XX= 186.1009 YX= -8.1489 ZX= -4.0001 XY= -6.1157 YY= 190.4439 ZY= 5.0209 XZ= -5.4266 YZ= 3.1157 ZZ= 201.0727 Eigenvalues: 180.7127 191.8139 205.0909 12 C Isotropic = 51.0013 Anisotropy = 146.9004 XX= 71.0358 YX= 72.6796 ZX= 28.2260 XY= 71.9064 YY= 54.1726 ZY= 32.2945 XZ= 23.1336 YZ= 31.7187 ZZ= 27.7956 Eigenvalues: -11.8175 15.8866 148.9349 13 C Isotropic = 65.6742 Anisotropy = 143.0852 XX= 100.1920 YX= 58.6922 ZX= 13.1667 XY= 52.7528 YY= 74.3585 ZY= 49.3575 XZ= 41.0534 YZ= 35.4180 ZZ= 22.4722 Eigenvalues: -1.4853 37.4436 161.0644 14 C Isotropic = 76.7526 Anisotropy = 109.5363 XX= 66.3929 YX= -31.8936 ZX= 8.1798 XY= -21.8325 YY= 79.0155 ZY= -62.1510 XZ= 24.5781 YZ= -51.1123 ZZ= 84.8492 Eigenvalues: 23.3101 57.1708 149.7768 15 C Isotropic = 76.6180 Anisotropy = 92.8204 XX= 82.9556 YX= -30.6920 ZX= -2.4548 XY= -25.1687 YY= 66.4517 ZY= -60.2612 XZ= 6.5864 YZ= -53.6372 ZZ= 80.4468 Eigenvalues: 10.5382 80.8177 138.4983 16 C Isotropic = 114.2176 Anisotropy = 111.7687 XX= 114.3227 YX= 67.0262 ZX= 10.8798 XY= 72.0300 YY= 113.7425 ZY= 15.0715 XZ= 9.3597 YZ= 20.0173 ZZ= 114.5876 Eigenvalues: 44.0907 109.8320 188.7301 17 C Isotropic = 69.5037 Anisotropy = 119.6677 XX= 75.4421 YX= -20.7842 ZX= 16.6864 XY= -24.8846 YY= 66.2197 ZY= -73.8151 XZ= 14.2323 YZ= -71.7881 ZZ= 66.8494 Eigenvalues: -6.6286 65.8577 149.2822 18 C Isotropic = 67.8028 Anisotropy = 152.9474 XX= 70.8420 YX= 70.0058 ZX= 66.6690 XY= 77.8834 YY= 92.4725 ZY= -7.6680 XZ= 49.6369 YZ= 12.4490 ZZ= 40.0939 Eigenvalues: -25.0182 58.6587 169.7677 19 H Isotropic = 31.7472 Anisotropy = 21.8968 XX= 26.1686 YX= 5.7626 ZX= 0.4619 XY= 5.8518 YY= 42.0611 ZY= -7.2908 XZ= 0.5958 YZ= -7.2224 ZZ= 27.0119 Eigenvalues: 21.8409 27.0557 46.3451 20 H Isotropic = 27.4739 Anisotropy = 15.1042 XX= 28.9571 YX= -3.5167 ZX= -7.0834 XY= -3.1228 YY= 24.3974 ZY= 1.3642 XZ= -7.6265 YZ= 3.1096 ZZ= 29.0671 Eigenvalues: 21.3548 23.5235 37.5433 21 H Isotropic = 28.3019 Anisotropy = 12.2297 XX= 25.2658 YX= 0.5437 ZX= -5.4030 XY= -1.6209 YY= 33.9131 ZY= -5.9710 XZ= -2.8981 YZ= -4.0450 ZZ= 25.7268 Eigenvalues: 20.1746 28.2761 36.4550 22 H Isotropic = 28.1233 Anisotropy = 4.6757 XX= 25.0444 YX= 3.6821 ZX= 0.7248 XY= 3.6893 YY= 28.1190 ZY= 0.9668 XZ= -1.5205 YZ= -0.3180 ZZ= 31.2066 Eigenvalues: 22.5581 30.5715 31.2405 23 H Isotropic = 28.1528 Anisotropy = 5.8830 XX= 31.9113 YX= -1.1756 ZX= 0.1961 XY= 2.2451 YY= 30.0807 ZY= -0.7814 XZ= 1.3437 YZ= -1.8330 ZZ= 22.4664 Eigenvalues: 22.1743 30.2093 32.0748 24 H Isotropic = 28.6635 Anisotropy = 10.0467 XX= 34.8562 YX= -1.1331 ZX= 0.5373 XY= -1.9239 YY= 27.8046 ZY= 1.0400 XZ= 2.9929 YZ= 1.3521 ZZ= 23.3295 Eigenvalues: 22.6676 27.9614 35.3613 25 H Isotropic = 28.5453 Anisotropy = 7.2663 XX= 28.0147 YX= 3.9364 ZX= 0.4934 XY= 2.4806 YY= 24.8268 ZY= 1.3905 XZ= -0.7438 YZ= 2.7275 ZZ= 32.7942 Eigenvalues: 22.5133 29.7330 33.3895 26 H Isotropic = 26.7806 Anisotropy = 8.9019 XX= 27.1656 YX= 2.9436 ZX= 0.3453 XY= 1.1391 YY= 30.7150 ZY= 4.5032 XZ= -1.5166 YZ= 3.0643 ZZ= 22.4613 Eigenvalues: 20.7223 26.9044 32.7152 27 H Isotropic = 26.7294 Anisotropy = 8.5926 XX= 27.3594 YX= 0.0460 ZX= -3.4410 XY= 1.6978 YY= 24.8005 ZY= -3.6256 XZ= -4.1451 YZ= -2.0255 ZZ= 28.0282 Eigenvalues: 22.6725 25.0579 32.4578 28 H Isotropic = 28.8235 Anisotropy = 8.9254 XX= 26.9189 YX= 1.0875 ZX= -1.8466 XY= 0.0928 YY= 32.6323 ZY= -4.1499 XZ= -1.6593 YZ= -3.4990 ZZ= 26.9194 Eigenvalues: 24.3077 27.3891 34.7738 29 H Isotropic = 28.5885 Anisotropy = 9.5562 XX= 31.1470 YX= -1.6728 ZX= 4.6331 XY= -0.5615 YY= 25.3609 ZY= 0.5242 XZ= 4.5651 YZ= -0.2143 ZZ= 29.2578 Eigenvalues: 24.5732 26.2331 34.9594 30 H Isotropic = 29.2076 Anisotropy = 9.4942 XX= 28.5060 YX= -3.8028 ZX= -3.8790 XY= -4.6692 YY= 28.4345 ZY= 2.3314 XZ= -2.9598 YZ= 1.1707 ZZ= 30.6824 Eigenvalues: 23.9722 28.1136 35.5371 31 H Isotropic = 29.7767 Anisotropy = 9.8695 XX= 33.5130 YX= -4.0970 ZX= 2.0328 XY= -3.0772 YY= 31.2934 ZY= 1.9340 XZ= 2.8146 YZ= -0.4024 ZZ= 24.5237 Eigenvalues: 23.5228 29.4509 36.3564 32 H Isotropic = 29.0489 Anisotropy = 9.8932 XX= 30.2191 YX= 3.3306 ZX= -2.1506 XY= 4.8928 YY= 25.3714 ZY= -0.8834 XZ= -4.7118 YZ= -1.3257 ZZ= 31.5561 Eigenvalues: 22.9469 28.5555 35.6443 33 H Isotropic = 29.0098 Anisotropy = 10.9633 XX= 31.3903 YX= 3.4362 ZX= 1.2014 XY= 4.2870 YY= 25.3927 ZY= 4.7205 XZ= 2.2381 YZ= 5.7346 ZZ= 30.2463 Eigenvalues: 21.4474 29.2633 36.3186 34 H Isotropic = 22.9938 Anisotropy = 2.8958 XX= 23.8774 YX= 0.9749 ZX= -0.6356 XY= 0.4440 YY= 22.7097 ZY= 2.1896 XZ= -1.0432 YZ= 2.5369 ZZ= 22.3944 Eigenvalues: 19.8820 24.1752 24.9244 35 H Isotropic = 23.9614 Anisotropy = 8.6728 XX= 23.3697 YX= -2.0697 ZX= 1.6448 XY= -3.5361 YY= 21.4387 ZY= -3.6407 XZ= 2.2703 YZ= -2.2828 ZZ= 27.0757 Eigenvalues: 19.1746 22.9663 29.7432 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.75942 -19.21379 -14.60498 -14.45971 -14.43388 Alpha occ. eigenvalues -- -14.42836 -10.44775 -10.41268 -10.40208 -10.39812 Alpha occ. eigenvalues -- -10.39295 -10.36708 -10.35067 -10.34783 -10.33150 Alpha occ. eigenvalues -- -10.32944 -10.32800 -10.25908 -8.21722 -6.14938 Alpha occ. eigenvalues -- -6.14541 -6.14206 -1.23795 -1.15895 -1.15591 Alpha occ. eigenvalues -- -1.08585 -1.05612 -1.02090 -0.99968 -0.97008 Alpha occ. eigenvalues -- -0.92788 -0.90077 -0.87670 -0.84333 -0.81764 Alpha occ. eigenvalues -- -0.79527 -0.77341 -0.75680 -0.74364 -0.71118 Alpha occ. eigenvalues -- -0.69740 -0.67622 -0.65426 -0.64838 -0.64246 Alpha occ. eigenvalues -- -0.62447 -0.61546 -0.60181 -0.59636 -0.59005 Alpha occ. eigenvalues -- -0.57343 -0.57138 -0.56597 -0.55883 -0.55418 Alpha occ. eigenvalues -- -0.55074 -0.54356 -0.52230 -0.50886 -0.50397 Alpha occ. eigenvalues -- -0.48818 -0.47963 -0.47009 -0.44752 -0.42387 Alpha occ. eigenvalues -- -0.41129 -0.40999 -0.37683 -0.36647 -0.35882 Alpha virt. eigenvalues -- -0.21330 -0.14838 -0.13844 -0.13588 -0.11976 Alpha virt. eigenvalues -- -0.06604 -0.04029 -0.02936 -0.00692 -0.00195 Alpha virt. eigenvalues -- 0.01311 0.02093 0.03423 0.03576 0.04507 Alpha virt. eigenvalues -- 0.05693 0.06131 0.06497 0.07405 0.08200 Alpha virt. eigenvalues -- 0.08935 0.09567 0.10119 0.10315 0.11282 Alpha virt. eigenvalues -- 0.11585 0.12361 0.13358 0.13748 0.14990 Alpha virt. eigenvalues -- 0.15856 0.17102 0.17800 0.19606 0.22743 Alpha virt. eigenvalues -- 0.24526 0.26964 0.28010 0.30724 0.31681 Alpha virt. eigenvalues -- 0.35611 0.36481 0.36694 0.38210 0.43358 Alpha virt. eigenvalues -- 0.45044 0.49369 0.50585 0.52093 0.53336 Alpha virt. eigenvalues -- 0.53619 0.55450 0.57954 0.58833 0.59893 Alpha virt. eigenvalues -- 0.61333 0.62671 0.63779 0.64444 0.64999 Alpha virt. eigenvalues -- 0.65311 0.66486 0.67446 0.68173 0.68449 Alpha virt. eigenvalues -- 0.70188 0.71010 0.71912 0.72994 0.73518 Alpha virt. eigenvalues -- 0.75482 0.75676 0.76387 0.77322 0.78735 Alpha virt. eigenvalues -- 0.81885 0.82523 0.83156 0.84817 0.85287 Alpha virt. eigenvalues -- 0.87293 0.88271 0.88875 0.89775 0.92487 Alpha virt. eigenvalues -- 0.92594 0.92898 0.95276 0.95573 0.96780 Alpha virt. eigenvalues -- 0.97110 0.97982 0.98843 0.99781 1.00639 Alpha virt. eigenvalues -- 1.01369 1.02075 1.04298 1.06011 1.09756 Alpha virt. eigenvalues -- 1.12980 1.13572 1.13938 1.15090 1.16901 Alpha virt. eigenvalues -- 1.21499 1.24187 1.25724 1.26759 1.28688 Alpha virt. eigenvalues -- 1.31183 1.34335 1.36079 1.40339 1.42427 Alpha virt. eigenvalues -- 1.45169 1.48838 1.50547 1.51360 1.56624 Alpha virt. eigenvalues -- 1.60987 1.63292 1.68527 1.73282 1.77948 Alpha virt. eigenvalues -- 1.81290 1.82809 1.86315 1.86878 1.88051 Alpha virt. eigenvalues -- 1.89166 1.90992 1.91975 1.92748 1.94197 Alpha virt. eigenvalues -- 1.95510 1.96355 1.96667 1.99325 1.99969 Alpha virt. eigenvalues -- 2.01372 2.02835 2.05842 2.07039 2.08927 Alpha virt. eigenvalues -- 2.10316 2.10763 2.12713 2.13629 2.16565 Alpha virt. eigenvalues -- 2.19247 2.20831 2.22836 2.23656 2.27642 Alpha virt. eigenvalues -- 2.27987 2.30206 2.30844 2.33351 2.39113 Alpha virt. eigenvalues -- 2.42634 2.43010 2.45053 2.45463 2.47338 Alpha virt. eigenvalues -- 2.49517 2.50185 2.53557 2.55642 2.56214 Alpha virt. eigenvalues -- 2.57907 2.59792 2.60878 2.62406 2.66994 Alpha virt. eigenvalues -- 2.67647 2.68775 2.74448 2.75191 2.80365 Alpha virt. eigenvalues -- 2.85479 2.88713 2.93360 2.95583 2.98871 Alpha virt. eigenvalues -- 3.22206 3.27939 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S 0.650302 2 O -0.476083 3 N -0.601298 4 N -0.722357 5 N -0.599997 6 N -0.555399 7 C 0.012925 8 C -0.379782 9 C -0.137568 10 C -0.410612 11 C -0.425163 12 C 0.428270 13 C 0.576771 14 C -0.355085 15 C 0.367042 16 C -0.137235 17 C -0.042149 18 C 0.186504 19 H 0.279915 20 H 0.268978 21 H 0.233930 22 H 0.143385 23 H 0.146908 24 H 0.225836 25 H 0.226861 26 H 0.228736 27 H 0.218903 28 H 0.192351 29 H 0.203246 30 H 0.183915 31 H 0.228091 32 H 0.200110 33 H 0.202743 34 H 0.270044 35 H 0.166962 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.650302 2 O -0.196167 3 N -0.098391 4 N -0.722357 5 N -0.599997 6 N -0.555399 7 C 0.303218 8 C 0.072915 9 C 0.310071 10 C 0.168900 11 C 0.205781 12 C 0.428270 13 C 0.576771 14 C -0.355085 15 C 0.367042 16 C -0.137235 17 C 0.227895 18 C 0.353466 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 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 6111.4487 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5394 Y= -4.8769 Z= 0.5860 Tot= 5.5296 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C12H17N4O1S1(1+)\MILO\22-Oct-20 06\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Thiamin_3668\ \1,1\S,0,-1.1085124596,-2.7317388304,1.587514964\O,0,3.0349563889,-4.3 985367805,-0.1117494831\N,0,0.4120130078,3.6538433116,0.6570909372\N,0 ,-0.849937506,-0.23642062,1.3359659307\N,0,0.0312273066,3.3690755704,- 1.5987375061\N,0,-1.3601915853,1.6471320216,-2.4876408855\C,0,1.886178 2586,-3.5868043904,-0.2048240049\C,0,1.6734766432,-3.0176325538,1.2096 529579\C,0,-1.2131306688,1.2156630941,1.2633583422\C,0,-0.2587141824,3 .1943140579,-4.0056221448\C,0,1.6112544497,0.1892411196,0.9396386489\C ,0,-0.535195839,2.708562321,-2.6133240678\C,0,-0.2088964211,2.94566794 91,-0.3488940088\C,0,0.4964221414,-2.0940714563,1.3156970728\C,0,0.455 459562,-0.7277236071,1.1971036513\C,0,-1.0002369998,1.7975280719,-0.10 93696487\C,0,-1.7677972875,-1.173612291,1.5446331289\C,0,-1.5676786511 ,1.2193245138,-1.2467636659\H,0,3.2150817145,-4.7938314437,-0.97865063 61\H,0,0.8702528504,4.4933743241,0.3173342969\H,0,-0.0888631499,3.8014 682213,1.5234395602\H,0,0.9954397327,-4.1585581467,-0.5132666827\H,0,2 .0142660818,-2.7603466691,-0.9222475804\H,0,1.5659499812,-3.8569831727 ,1.9050539893\H,0,2.5835780792,-2.4861739492,1.5055079235\H,0,-2.25504 78657,1.2722681123,1.5930751736\H,0,-0.6054161839,1.7187645059,2.01816 32132\H,0,0.0287615869,2.3568524108,-4.6488977207\H,0,-1.1717136295,3. 6244724487,-4.4346483456\H,0,0.5245315869,3.953446871,-4.0024413906\H, 0,1.6461019391,0.49514538,-0.1113623847\H,0,1.5628610159,1.0998072176, 1.5437515004\H,0,2.5474684881,-0.3205771408,1.174433094\H,0,-2.8170994 811,-0.948976383,1.6795975371\H,0,-2.2182290977,0.3478099861,-1.149552 007\\Version=IA64L-G03RevC.02\State=1-A\HF=-1152.7212548\RMSD=2.794e-0 9\Dipole=-0.8064285,-0.4646045,1.9663662\PG=C01 [X(C12H17N4O1S1)]\\@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 1 minutes 32.5 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 04:39:36 2006.